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 1xzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNAEDVDMP WDSDVFAVPS GYNAPQQVHI TQGDYEGRGV IISWTTPYDK DATA SEQUENCE AGANKVFYWS ENSKSQKRAM GTVVTYKYYN YTSAFIHHCT IKDLEYDTKY DATA SEQUENCE YYRLGFGDAK RQFWFVTPPK PGPDVPYVFG LIGDIGQTHD SNTTLTHYEQ DATA SEQUENCE NSAKGQAVLF MGDLSYSNRW PNHDNNRWDT WGRFSERSVA YQPWIWTAGN DATA SEQUENCE HEIDYAPDIG EYQPFVPFTN RYPTPHEASG SGDPLWYAIK RASAHIIVLS DATA SEQUENCE SYSGFVKYSP QYKWFTSELE KVNRSETPWL IVLVHAPLYN SYEAHYMEGE DATA SEQUENCE AMRAIFEPYF VYYKVDIVFS GHVHSYERSE RVSNVAYNIV NAKCTPVSDE DATA SEQUENCE SAPVYITIGD GGNSEGLASE MTQPQPSYSA FREASFGHGI FDIKNRTHAH DATA SEQUENCE FSWHRNQDGA SVEADSLWLL NRYW 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 P HA 0.418 nan 4.420 nan 0.000 0.271 2 P C -0.172 177.097 177.300 -0.052 0.000 1.218 2 P CA -0.355 62.734 63.100 -0.019 0.000 0.780 2 P CB 0.681 32.374 31.700 -0.012 0.000 0.901 3 N N 1.169 119.822 118.700 -0.078 0.000 2.430 3 N HA 0.109 4.849 4.740 0.000 0.000 0.265 3 N C 1.043 176.429 175.510 -0.207 0.000 1.100 3 N CA 0.088 53.056 53.050 -0.137 0.000 0.961 3 N CB 1.273 39.681 38.487 -0.132 0.000 1.075 3 N HN 0.434 nan 8.380 nan 0.000 0.478 4 A N 4.444 127.090 122.820 -0.290 0.000 1.948 4 A HA -0.180 4.140 4.320 0.000 0.000 0.220 4 A C 1.629 178.882 177.584 -0.550 0.000 1.177 4 A CA 1.495 53.304 52.037 -0.380 0.000 0.636 4 A CB -0.364 18.351 19.000 -0.474 0.000 0.815 4 A HN 0.863 nan 8.150 nan 0.000 0.449 5 E N -0.507 119.215 120.200 -0.795 0.000 2.409 5 E HA -0.134 4.216 4.350 0.000 0.000 0.198 5 E C 0.548 176.982 176.600 -0.278 0.000 1.024 5 E CA 0.948 56.871 56.400 -0.795 0.000 0.861 5 E CB -0.079 29.197 29.700 -0.708 0.000 0.788 5 E HN 0.605 nan 8.360 nan 0.000 0.521 6 D N -0.656 119.625 120.400 -0.197 0.000 2.388 6 D HA -0.048 4.592 4.640 0.000 0.000 0.208 6 D C 1.792 178.067 176.300 -0.041 0.000 1.035 6 D CA 0.511 54.462 54.000 -0.081 0.000 0.875 6 D CB 0.716 41.475 40.800 -0.067 0.000 0.984 6 D HN 0.196 nan 8.370 nan 0.000 0.508 7 V N -2.356 117.519 119.914 -0.065 0.000 3.455 7 V HA 0.216 4.336 4.120 0.000 0.000 0.250 7 V C 0.375 176.437 176.094 -0.054 0.000 1.230 7 V CA -0.172 62.108 62.300 -0.035 0.000 1.105 7 V CB 0.138 31.932 31.823 -0.048 0.000 0.850 7 V HN -0.262 nan 8.190 nan 0.000 0.461 8 D N 1.646 122.012 120.400 -0.056 0.000 2.400 8 D HA 0.296 4.936 4.640 0.000 0.000 0.238 8 D C 0.324 176.563 176.300 -0.102 0.000 1.157 8 D CA 0.345 54.316 54.000 -0.048 0.000 0.889 8 D CB 0.579 41.451 40.800 0.121 0.000 1.199 8 D HN 0.286 nan 8.370 nan 0.000 0.436 9 M N 1.875 121.344 119.600 -0.218 0.000 2.252 9 M HA 0.117 4.597 4.480 0.000 0.000 0.333 9 M C -1.952 174.341 176.300 -0.011 0.000 1.111 9 M CA -1.038 54.069 55.300 -0.322 0.000 1.140 9 M CB 0.160 32.417 32.600 -0.572 0.000 1.538 9 M HN 0.060 nan 8.290 nan 0.000 0.448 10 P HA -0.087 nan 4.420 nan 0.000 0.268 10 P C -0.370 177.069 177.300 0.231 0.000 1.208 10 P CA 0.187 63.357 63.100 0.117 0.000 0.777 10 P CB 0.326 32.120 31.700 0.156 0.000 0.875 11 W N 1.236 122.656 121.300 0.200 0.000 2.350 11 W HA -0.160 4.500 4.660 0.000 0.000 0.289 11 W C 1.567 178.225 176.519 0.232 0.000 1.215 11 W CA 1.734 59.161 57.345 0.137 0.000 1.236 11 W CB -1.054 28.421 29.460 0.024 0.000 1.130 11 W HN 0.471 nan 8.180 nan 0.000 0.541 12 D N -1.184 119.456 120.400 0.399 0.000 2.349 12 D HA 0.009 4.650 4.640 0.000 0.000 0.224 12 D C 0.576 176.997 176.300 0.202 0.000 1.029 12 D CA 0.138 54.299 54.000 0.269 0.000 0.879 12 D CB -0.454 40.465 40.800 0.198 0.000 0.906 12 D HN -0.237 nan 8.370 nan 0.000 0.528 13 S N 1.640 117.453 115.700 0.188 0.000 2.558 13 S HA -0.052 4.418 4.470 0.000 0.000 0.291 13 S C 1.118 175.694 174.600 -0.040 0.000 1.306 13 S CA 0.135 58.321 58.200 -0.023 0.000 1.056 13 S CB 0.723 63.723 63.200 -0.334 0.000 0.836 13 S HN 0.452 nan 8.310 nan 0.000 0.504 14 D N 2.522 122.895 120.400 -0.045 0.000 2.133 14 D HA -0.144 4.496 4.640 0.000 0.000 0.195 14 D C 1.598 177.881 176.300 -0.028 0.000 0.997 14 D CA 0.989 54.986 54.000 -0.006 0.000 0.840 14 D CB -0.718 40.084 40.800 0.002 0.000 0.947 14 D HN 0.339 nan 8.370 nan 0.000 0.452 15 V N -0.781 119.032 119.914 -0.168 0.000 3.026 15 V HA -0.155 3.965 4.120 0.000 0.000 0.265 15 V C 1.000 177.060 176.094 -0.057 0.000 1.121 15 V CA 1.065 63.273 62.300 -0.154 0.000 1.142 15 V CB -0.725 30.919 31.823 -0.297 0.000 0.730 15 V HN 0.045 nan 8.190 nan 0.000 0.503 16 F N 0.234 120.225 119.950 0.069 0.000 2.678 16 F HA 0.547 5.074 4.527 0.000 0.000 0.305 16 F C 1.311 177.170 175.800 0.099 0.000 1.090 16 F CA -0.620 57.430 58.000 0.084 0.000 1.272 16 F CB -0.977 38.063 39.000 0.067 0.000 1.060 16 F HN 0.089 nan 8.300 nan 0.000 0.576 17 A N 1.021 123.983 122.820 0.237 0.000 2.540 17 A HA 0.322 4.642 4.320 0.000 0.000 0.239 17 A C 0.252 177.936 177.584 0.166 0.000 1.061 17 A CA -0.038 52.105 52.037 0.177 0.000 0.758 17 A CB -0.082 18.994 19.000 0.127 0.000 0.991 17 A HN -0.000 nan 8.150 nan 0.000 0.502 18 V N 5.996 125.997 119.914 0.144 0.000 2.530 18 V HA 0.249 4.369 4.120 0.000 0.000 0.282 18 V C -1.495 174.668 176.094 0.114 0.000 1.048 18 V CA -1.027 61.348 62.300 0.126 0.000 0.997 18 V CB 0.815 32.702 31.823 0.107 0.000 0.987 18 V HN 0.932 nan 8.190 nan 0.000 0.477 19 P HA 0.119 nan 4.420 nan 0.000 0.268 19 P C -0.037 177.320 177.300 0.095 0.000 1.204 19 P CA -0.036 63.128 63.100 0.106 0.000 0.768 19 P CB 0.661 32.433 31.700 0.120 0.000 0.842 20 S N 1.448 117.200 115.700 0.087 0.000 2.600 20 S HA 0.581 5.051 4.470 0.000 0.000 0.265 20 S C 0.567 175.224 174.600 0.095 0.000 1.325 20 S CA 0.287 58.540 58.200 0.088 0.000 1.002 20 S CB 0.180 63.426 63.200 0.078 0.000 0.921 20 S HN 1.059 nan 8.310 nan 0.000 0.554 21 G N -0.277 108.592 108.800 0.114 0.000 2.617 21 G HA2 0.038 3.998 3.960 0.000 0.000 0.686 21 G HA3 0.038 3.998 3.960 0.000 0.000 0.686 21 G C -0.948 174.064 174.900 0.186 0.000 1.214 21 G CA -0.543 44.643 45.100 0.143 0.000 0.796 21 G HN 1.510 nan 8.290 nan 0.000 0.654 22 Y N 2.548 122.921 120.300 0.123 0.000 2.620 22 Y HA 0.331 4.881 4.550 0.000 0.000 0.330 22 Y C 1.454 177.474 175.900 0.201 0.000 1.186 22 Y CA 0.976 59.169 58.100 0.156 0.000 1.467 22 Y CB 0.276 38.809 38.460 0.121 0.000 1.262 22 Y HN 1.099 nan 8.280 nan 0.000 0.550 23 N N 3.137 121.555 118.700 -0.470 0.000 2.716 23 N HA -0.263 4.477 4.740 0.000 0.000 0.250 23 N C -0.751 174.688 175.510 -0.118 0.000 1.033 23 N CA 0.102 52.922 53.050 -0.383 0.000 0.727 23 N CB -0.656 37.385 38.487 -0.744 0.000 0.950 23 N HN 0.872 nan 8.380 nan 0.000 0.541 24 A N 1.189 123.999 122.820 -0.016 0.000 2.546 24 A HA 0.196 4.516 4.320 0.000 0.000 0.243 24 A C -1.793 175.843 177.584 0.087 0.000 1.063 24 A CA -0.536 51.533 52.037 0.053 0.000 0.757 24 A CB 0.253 19.300 19.000 0.078 0.000 0.991 24 A HN 0.305 nan 8.150 nan 0.000 0.503 25 P HA 0.172 nan 4.420 nan 0.000 0.271 25 P C -0.760 176.655 177.300 0.192 0.000 1.226 25 P CA 0.181 63.395 63.100 0.190 0.000 0.765 25 P CB 0.828 32.575 31.700 0.078 0.000 0.835 26 Q N 1.383 121.305 119.800 0.203 0.000 2.882 26 Q HA 0.365 4.705 4.340 0.000 0.000 0.315 26 Q C -0.637 175.453 176.000 0.150 0.000 1.004 26 Q CA -1.008 54.894 55.803 0.164 0.000 0.777 26 Q CB 0.768 29.587 28.738 0.135 0.000 1.506 26 Q HN 0.250 nan 8.270 nan 0.000 0.489 27 Q N -0.600 119.280 119.800 0.134 0.000 2.439 27 Q HA -0.132 4.208 4.340 0.000 0.000 0.325 27 Q C -0.940 175.155 176.000 0.158 0.000 1.372 27 Q CA 0.448 56.342 55.803 0.152 0.000 0.909 27 Q CB -1.739 27.098 28.738 0.164 0.000 1.167 27 Q HN 0.407 nan 8.270 nan 0.000 0.418 28 V N 1.545 121.478 119.914 0.032 0.000 2.555 28 V HA 0.349 4.469 4.120 0.000 0.000 0.286 28 V C 0.222 176.251 176.094 -0.108 0.000 1.044 28 V CA 0.366 62.585 62.300 -0.134 0.000 1.026 28 V CB 0.530 32.079 31.823 -0.457 0.000 0.981 28 V HN 0.526 nan 8.190 nan 0.000 0.480 29 H N 2.855 121.856 119.070 -0.114 0.000 3.064 29 H HA 0.812 5.368 4.556 0.000 0.000 0.352 29 H C -0.866 174.429 175.328 -0.056 0.000 1.260 29 H CA -1.134 54.868 56.048 -0.077 0.000 1.160 29 H CB 1.464 31.275 29.762 0.082 0.000 1.879 29 H HN 0.643 nan 8.280 nan 0.000 0.544 30 I N -1.008 119.588 120.570 0.043 0.000 3.042 30 I HA 0.910 5.080 4.170 0.000 0.000 0.310 30 I C -1.211 174.934 176.117 0.046 0.000 1.117 30 I CA -0.815 60.441 61.300 -0.074 0.000 1.003 30 I CB 2.748 40.561 38.000 -0.312 0.000 1.228 30 I HN 0.765 nan 8.210 nan 0.000 0.443 31 T N 1.278 115.815 114.554 -0.028 0.000 2.802 31 T HA 0.208 4.558 4.350 0.000 0.000 0.311 31 T C -1.391 173.269 174.700 -0.067 0.000 1.405 31 T CA -0.457 61.649 62.100 0.009 0.000 1.016 31 T CB 1.889 70.831 68.868 0.122 0.000 1.352 31 T HN 0.885 nan 8.240 nan 0.000 0.498 32 Q N 0.772 120.558 119.800 -0.024 0.000 2.315 32 Q HA 0.355 4.695 4.340 0.000 0.000 0.289 32 Q C 0.998 176.964 176.000 -0.056 0.000 1.044 32 Q CA 0.898 56.682 55.803 -0.032 0.000 0.920 32 Q CB 0.328 29.090 28.738 0.039 0.000 1.214 32 Q HN 0.849 nan 8.270 nan 0.000 0.392 33 G N 3.287 112.036 108.800 -0.086 0.000 3.044 33 G HA2 0.052 4.012 3.960 0.000 0.000 0.223 33 G HA3 0.052 4.012 3.960 0.000 0.000 0.223 33 G C -0.466 174.399 174.900 -0.057 0.000 1.123 33 G CA 0.387 45.427 45.100 -0.099 0.000 0.765 33 G HN 0.822 nan 8.290 nan 0.000 0.546 34 D N -2.112 118.286 120.400 -0.004 0.000 2.636 34 D HA 0.163 4.803 4.640 0.000 0.000 0.275 34 D C 0.302 176.691 176.300 0.149 0.000 1.130 34 D CA -1.103 52.929 54.000 0.054 0.000 1.031 34 D CB 0.652 41.474 40.800 0.038 0.000 1.451 34 D HN -0.157 nan 8.370 nan 0.000 0.505 35 Y N 0.171 120.489 120.300 0.030 0.000 2.286 35 Y HA 0.017 4.567 4.550 0.000 0.000 0.293 35 Y C 1.933 177.861 175.900 0.047 0.000 1.124 35 Y CA 1.599 59.728 58.100 0.047 0.000 1.178 35 Y CB 0.289 38.781 38.460 0.054 0.000 1.010 35 Y HN 0.319 nan 8.280 nan 0.000 0.536 36 E N -1.375 118.910 120.200 0.140 0.000 2.122 36 E HA 0.117 4.468 4.350 0.000 0.000 0.190 36 E C 1.797 178.507 176.600 0.182 0.000 0.977 36 E CA 1.150 57.627 56.400 0.129 0.000 0.820 36 E CB -0.025 29.818 29.700 0.238 0.000 0.770 36 E HN 0.506 nan 8.360 nan 0.000 0.462 37 G N 1.552 110.437 108.800 0.142 0.000 2.421 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.188 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.188 37 G C 0.840 175.779 174.900 0.065 0.000 1.001 37 G CA 0.045 45.235 45.100 0.150 0.000 0.693 37 G HN 0.245 nan 8.290 nan 0.000 0.479 38 R N 1.217 121.663 120.500 -0.089 0.000 2.423 38 R HA 0.456 4.796 4.340 0.000 0.000 0.248 38 R C 0.701 176.925 176.300 -0.125 0.000 1.019 38 R CA 0.503 56.465 56.100 -0.230 0.000 1.119 38 R CB 0.246 30.247 30.300 -0.499 0.000 1.176 38 R HN 0.547 nan 8.270 nan 0.000 0.526 39 G N 0.112 108.864 108.800 -0.080 0.000 2.533 39 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 39 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 39 G C -1.465 173.347 174.900 -0.147 0.000 1.263 39 G CA -0.507 44.530 45.100 -0.105 0.000 0.964 39 G HN 0.035 nan 8.290 nan 0.000 0.479 40 V N 0.680 120.463 119.914 -0.218 0.000 3.048 40 V HA 0.445 4.565 4.120 0.000 0.000 0.303 40 V C -0.980 174.942 176.094 -0.288 0.000 1.214 40 V CA -0.584 61.528 62.300 -0.315 0.000 0.984 40 V CB 2.277 33.754 31.823 -0.575 0.000 1.054 40 V HN 0.702 nan 8.190 nan 0.000 0.430 41 I N 4.775 125.190 120.570 -0.259 0.000 2.382 41 I HA 0.497 4.667 4.170 0.000 0.000 0.285 41 I C -0.656 175.327 176.117 -0.223 0.000 1.007 41 I CA -0.308 60.871 61.300 -0.202 0.000 1.142 41 I CB 1.481 39.394 38.000 -0.145 0.000 1.289 41 I HN 0.366 nan 8.210 nan 0.000 0.453 42 I N 5.065 125.500 120.570 -0.226 0.000 2.353 42 I HA 0.343 4.513 4.170 0.000 0.000 0.293 42 I C 0.027 176.118 176.117 -0.043 0.000 0.992 42 I CA -0.098 61.063 61.300 -0.232 0.000 1.268 42 I CB 1.569 39.352 38.000 -0.361 0.000 1.387 42 I HN 0.492 nan 8.210 nan 0.000 0.478 43 S N 5.649 121.244 115.700 -0.176 0.000 2.500 43 S HA 0.703 5.173 4.470 0.000 0.000 0.301 43 S C -1.333 173.133 174.600 -0.224 0.000 1.092 43 S CA -0.649 57.358 58.200 -0.322 0.000 1.030 43 S CB 1.559 64.360 63.200 -0.664 0.000 1.031 43 S HN 0.647 nan 8.310 nan 0.000 0.483 44 W N 0.365 121.479 121.300 -0.309 0.000 3.213 44 W HA 0.719 5.379 4.660 0.000 0.000 0.318 44 W C -1.540 174.966 176.519 -0.022 0.000 1.248 44 W CA -0.711 56.530 57.345 -0.174 0.000 1.187 44 W CB 0.407 29.794 29.460 -0.122 0.000 1.403 44 W HN 0.389 nan 8.180 nan 0.000 0.556 45 T N 2.277 116.910 114.554 0.131 0.000 2.829 45 T HA 0.607 4.957 4.350 0.000 0.000 0.280 45 T C -1.120 173.708 174.700 0.213 0.000 0.999 45 T CA -0.419 61.732 62.100 0.086 0.000 0.983 45 T CB 1.746 70.626 68.868 0.020 0.000 0.968 45 T HN 0.549 nan 8.240 nan 0.000 0.446 46 T N 3.587 118.288 114.554 0.244 0.000 2.886 46 T HA 0.444 4.795 4.350 0.000 0.000 0.292 46 T C -1.739 173.023 174.700 0.103 0.000 1.012 46 T CA -2.168 60.060 62.100 0.214 0.000 0.982 46 T CB 1.555 70.626 68.868 0.338 0.000 1.018 46 T HN 0.220 nan 8.240 nan 0.000 0.451 47 P HA -0.023 nan 4.420 nan 0.000 0.222 47 P C -0.436 176.563 177.300 -0.503 0.000 1.147 47 P CA 0.989 63.825 63.100 -0.439 0.000 0.790 47 P CB 0.138 31.403 31.700 -0.725 0.000 0.780 48 Y N -1.156 119.291 120.300 0.244 0.000 2.545 48 Y HA 0.415 4.966 4.550 0.000 0.000 0.348 48 Y C 0.157 175.986 175.900 -0.117 0.000 1.002 48 Y CA -1.176 57.029 58.100 0.174 0.000 1.039 48 Y CB 1.276 39.784 38.460 0.080 0.000 1.271 48 Y HN -0.330 nan 8.280 nan 0.000 0.467 49 D N 1.810 121.895 120.400 -0.526 0.000 2.970 49 D HA 0.196 4.836 4.640 0.000 0.000 0.282 49 D C -0.813 175.338 176.300 -0.248 0.000 1.291 49 D CA -0.280 53.301 54.000 -0.699 0.000 0.967 49 D CB -0.010 39.823 40.800 -1.613 0.000 1.017 49 D HN 0.162 nan 8.370 nan 0.000 0.512 50 K N 0.416 120.796 120.400 -0.033 0.000 2.123 50 K HA 0.609 4.929 4.320 0.000 0.000 0.248 50 K C -0.083 176.539 176.600 0.038 0.000 0.969 50 K CA -1.009 55.294 56.287 0.026 0.000 0.882 50 K CB 1.236 33.814 32.500 0.129 0.000 1.080 50 K HN 0.223 nan 8.250 nan 0.000 0.441 51 A N 0.663 123.490 122.820 0.013 0.000 2.592 51 A HA 0.261 4.582 4.320 0.000 0.000 0.250 51 A C 1.300 178.871 177.584 -0.021 0.000 1.017 51 A CA 1.646 53.678 52.037 -0.008 0.000 0.794 51 A CB -1.116 nan 19.000 nan 0.000 0.917 51 A HN 0.957 nan 8.150 nan 0.000 0.515 52 G N 1.374 110.188 108.800 0.024 0.000 2.313 52 G HA2 0.015 3.975 3.960 0.000 0.000 0.215 52 G HA3 0.015 3.975 3.960 0.000 0.000 0.215 52 G C 1.363 176.453 174.900 0.317 0.000 1.023 52 G CA 0.928 46.095 45.100 0.112 0.000 0.626 52 G HN 2.083 nan 8.290 nan 0.000 0.503 53 A N 0.362 123.302 122.820 0.200 0.000 2.121 53 A HA 0.167 4.487 4.320 0.000 0.000 0.218 53 A C 1.539 179.193 177.584 0.116 0.000 1.154 53 A CA 1.931 54.072 52.037 0.174 0.000 0.679 53 A CB -0.367 18.722 19.000 0.149 0.000 0.795 53 A HN 0.619 nan 8.150 nan 0.000 0.458 54 N N -0.634 118.167 118.700 0.168 0.000 2.380 54 N HA 0.111 4.852 4.740 0.000 0.000 0.255 54 N C -1.167 174.525 175.510 0.302 0.000 1.158 54 N CA -0.072 53.134 53.050 0.260 0.000 0.878 54 N CB -0.042 38.596 38.487 0.251 0.000 1.138 54 N HN 0.140 nan 8.380 nan 0.000 0.509 55 K N 0.478 120.979 120.400 0.168 0.000 2.378 55 K HA 0.354 4.674 4.320 0.000 0.000 0.252 55 K C -0.773 175.651 176.600 -0.292 0.000 0.931 55 K CA -0.677 55.587 56.287 -0.038 0.000 0.794 55 K CB 2.356 34.810 32.500 -0.078 0.000 1.181 55 K HN -0.078 nan 8.250 nan 0.000 0.425 56 V N -0.659 119.076 119.914 -0.299 0.000 2.555 56 V HA 0.660 4.780 4.120 0.000 0.000 0.302 56 V C -0.904 175.118 176.094 -0.119 0.000 1.038 56 V CA -0.840 61.312 62.300 -0.246 0.000 0.887 56 V CB 0.866 32.594 31.823 -0.158 0.000 0.991 56 V HN 0.557 nan 8.190 nan 0.000 0.434 57 F N 5.266 125.366 119.950 0.250 0.000 2.426 57 F HA 0.784 5.311 4.527 0.000 0.000 0.348 57 F C -0.275 175.889 175.800 0.606 0.000 1.124 57 F CA -0.495 57.742 58.000 0.396 0.000 1.008 57 F CB 1.739 40.936 39.000 0.329 0.000 1.139 57 F HN 0.775 nan 8.300 nan 0.000 0.452 58 Y N 1.144 121.801 120.300 0.595 0.000 2.553 58 Y HA 0.819 5.369 4.550 0.000 0.000 0.347 58 Y C -1.698 174.579 175.900 0.628 0.000 1.019 58 Y CA -2.570 55.783 58.100 0.423 0.000 1.032 58 Y CB 1.255 39.872 38.460 0.262 0.000 1.284 58 Y HN 0.637 nan 8.280 nan 0.000 0.466 59 W N 0.331 121.866 121.300 0.392 0.000 3.419 59 W HA 0.710 5.370 4.660 0.000 0.000 0.298 59 W C -1.807 174.862 176.519 0.249 0.000 1.260 59 W CA -1.400 56.091 57.345 0.243 0.000 1.199 59 W CB 0.465 29.993 29.460 0.113 0.000 1.349 59 W HN 0.750 nan 8.180 nan 0.000 0.557 60 S N 0.997 116.781 115.700 0.140 0.000 2.576 60 S HA 0.060 4.530 4.470 0.000 0.000 0.276 60 S C 1.041 175.663 174.600 0.037 0.000 1.339 60 S CA 0.155 58.149 58.200 -0.344 0.000 1.039 60 S CB 1.452 64.414 63.200 -0.396 0.000 0.902 60 S HN 0.746 nan 8.310 nan 0.000 0.516 61 E N 1.616 121.799 120.200 -0.028 0.000 2.106 61 E HA -0.187 4.163 4.350 0.000 0.000 0.192 61 E C 1.085 177.764 176.600 0.131 0.000 0.984 61 E CA 1.257 57.784 56.400 0.212 0.000 0.806 61 E CB -0.688 29.120 29.700 0.179 0.000 0.750 61 E HN 0.810 nan 8.360 nan 0.000 0.458 62 N N 0.621 119.337 118.700 0.027 0.000 2.994 62 N HA 0.417 5.157 4.740 0.000 0.000 0.306 62 N C 0.191 175.716 175.510 0.026 0.000 1.348 62 N CA 0.414 53.475 53.050 0.019 0.000 1.109 62 N CB 0.277 38.757 38.487 -0.012 0.000 1.415 62 N HN 0.438 nan 8.380 nan 0.000 0.529 63 S N -0.710 115.030 115.700 0.066 0.000 2.891 63 S HA 0.566 5.036 4.470 0.000 0.000 0.141 63 S C 1.369 176.022 174.600 0.088 0.000 0.993 63 S CA 0.621 58.859 58.200 0.063 0.000 1.051 63 S CB -0.927 62.309 63.200 0.059 0.000 1.657 63 S HN 0.938 nan 8.310 nan 0.000 0.482 64 K N 0.869 121.289 120.400 0.034 0.000 2.037 64 K HA -0.142 4.178 4.320 0.000 0.000 0.229 64 K C 1.530 178.075 176.600 -0.093 0.000 1.040 64 K CA 2.406 58.665 56.287 -0.048 0.000 0.981 64 K CB -1.731 30.726 32.500 -0.072 0.000 0.749 64 K HN 1.859 nan 8.250 nan 0.000 0.451 65 S N 2.082 117.754 115.700 -0.047 0.000 2.931 65 S HA 0.044 4.514 4.470 0.000 0.000 0.342 65 S C 0.301 174.900 174.600 -0.002 0.000 1.220 65 S CA 0.587 58.761 58.200 -0.042 0.000 1.045 65 S CB -0.428 62.770 63.200 -0.004 0.000 0.758 65 S HN 0.609 nan 8.310 nan 0.000 0.508 66 Q N 2.361 122.127 119.800 -0.056 0.000 2.293 66 Q HA 0.696 5.036 4.340 0.000 0.000 0.261 66 Q C -0.375 175.670 176.000 0.075 0.000 0.960 66 Q CA -1.067 54.776 55.803 0.068 0.000 0.882 66 Q CB 1.073 29.751 28.738 -0.100 0.000 1.275 66 Q HN 0.555 nan 8.270 nan 0.000 0.445 67 K N 2.688 123.051 120.400 -0.062 0.000 2.098 67 K HA 0.530 4.850 4.320 0.000 0.000 0.261 67 K C -0.478 176.084 176.600 -0.063 0.000 0.987 67 K CA -0.687 55.497 56.287 -0.172 0.000 0.916 67 K CB 0.859 33.094 32.500 -0.440 0.000 1.039 67 K HN 0.882 nan 8.250 nan 0.000 0.455 68 R N -0.146 120.392 120.500 0.062 0.000 2.670 68 R HA 0.844 5.185 4.340 0.000 0.000 0.289 68 R C -0.769 175.579 176.300 0.080 0.000 0.965 68 R CA -0.575 55.514 56.100 -0.020 0.000 0.899 68 R CB 1.982 32.132 30.300 -0.250 0.000 1.173 68 R HN 0.690 nan 8.270 nan 0.000 0.456 69 A N 3.786 126.652 122.820 0.075 0.000 2.469 69 A HA 0.682 5.002 4.320 0.000 0.000 0.299 69 A C -0.811 176.802 177.584 0.048 0.000 1.098 69 A CA -1.101 50.997 52.037 0.102 0.000 0.737 69 A CB 2.004 21.094 19.000 0.149 0.000 1.312 69 A HN 0.649 nan 8.150 nan 0.000 0.414 70 M N 1.385 121.028 119.600 0.072 0.000 2.404 70 M HA 0.470 4.950 4.480 0.000 0.000 0.338 70 M C 0.593 176.970 176.300 0.128 0.000 1.150 70 M CA -0.259 55.101 55.300 0.101 0.000 1.016 70 M CB 1.260 33.902 32.600 0.069 0.000 1.672 70 M HN 0.935 nan 8.290 nan 0.000 0.448 71 G N 1.265 110.176 108.800 0.186 0.000 2.521 71 G HA2 0.627 4.587 3.960 0.000 0.000 0.323 71 G HA3 0.627 4.587 3.960 0.000 0.000 0.323 71 G C -0.915 173.991 174.900 0.009 0.000 1.211 71 G CA -0.286 44.864 45.100 0.082 0.000 0.979 71 G HN 0.580 nan 8.290 nan 0.000 0.490 72 T N -0.196 114.321 114.554 -0.061 0.000 2.795 72 T HA 0.458 4.808 4.350 0.000 0.000 0.282 72 T C -0.349 174.252 174.700 -0.165 0.000 0.980 72 T CA -0.270 61.789 62.100 -0.069 0.000 1.012 72 T CB 1.556 70.396 68.868 -0.048 0.000 0.936 72 T HN 0.532 nan 8.240 nan 0.000 0.457 73 V N 4.426 124.243 119.914 -0.162 0.000 2.667 73 V HA 0.917 5.037 4.120 0.000 0.000 0.308 73 V C -0.746 175.239 176.094 -0.183 0.000 1.048 73 V CA -0.385 61.739 62.300 -0.292 0.000 0.928 73 V CB 1.787 33.428 31.823 -0.303 0.000 1.004 73 V HN 0.691 nan 8.190 nan 0.000 0.444 74 V N 5.039 124.815 119.914 -0.229 0.000 3.147 74 V HA 0.932 5.052 4.120 0.000 0.000 0.306 74 V C -0.390 175.622 176.094 -0.137 0.000 1.209 74 V CA 0.433 62.659 62.300 -0.123 0.000 1.023 74 V CB 2.891 34.668 31.823 -0.077 0.000 1.059 74 V HN 1.337 nan 8.190 nan 0.000 0.435 75 T N 1.565 116.068 114.554 -0.085 0.000 2.864 75 T HA 0.862 5.212 4.350 0.000 0.000 0.299 75 T C -1.145 173.573 174.700 0.030 0.000 1.166 75 T CA -0.410 61.613 62.100 -0.129 0.000 1.007 75 T CB 1.816 70.500 68.868 -0.307 0.000 1.219 75 T HN 1.670 nan 8.240 nan 0.000 0.506 76 Y N -1.264 118.974 120.300 -0.104 0.000 2.638 76 Y HA 0.837 5.387 4.550 0.000 0.000 0.335 76 Y C -1.530 174.390 175.900 0.034 0.000 1.155 76 Y CA -1.364 56.719 58.100 -0.028 0.000 1.046 76 Y CB 1.430 39.882 38.460 -0.013 0.000 1.303 76 Y HN 0.819 nan 8.280 nan 0.000 0.460 77 K N 1.314 121.764 120.400 0.083 0.000 2.375 77 K HA 0.528 4.848 4.320 0.000 0.000 0.249 77 K C -2.345 174.453 176.600 0.331 0.000 0.942 77 K CA -1.097 55.226 56.287 0.060 0.000 0.806 77 K CB 2.764 35.271 32.500 0.011 0.000 1.227 77 K HN 0.782 nan 8.250 nan 0.000 0.430 78 Y N 3.439 123.863 120.300 0.206 0.000 2.301 78 Y HA 0.105 4.655 4.550 0.000 0.000 0.325 78 Y C -0.310 175.752 175.900 0.271 0.000 1.103 78 Y CA -0.433 57.814 58.100 0.246 0.000 1.182 78 Y CB 0.249 38.884 38.460 0.291 0.000 1.139 78 Y HN 0.759 nan 8.280 nan 0.000 0.443 79 Y N 3.468 123.657 120.300 -0.185 0.000 2.896 79 Y HA -0.456 4.094 4.550 0.000 0.000 0.466 79 Y C 0.492 176.402 175.900 0.016 0.000 1.196 79 Y CA 1.949 59.978 58.100 -0.118 0.000 2.514 79 Y CB -0.845 37.550 38.460 -0.109 0.000 1.231 79 Y HN 0.748 nan 8.280 nan 0.000 0.632 80 N N 1.217 119.583 118.700 -0.558 0.000 2.375 80 N HA 0.130 4.870 4.740 0.000 0.000 0.220 80 N C -0.839 174.625 175.510 -0.076 0.000 1.170 80 N CA 0.463 53.276 53.050 -0.395 0.000 0.833 80 N CB -0.515 37.625 38.487 -0.578 0.000 1.069 80 N HN 0.524 nan 8.380 nan 0.000 0.479 81 Y N 0.109 120.378 120.300 -0.052 0.000 2.409 81 Y HA 0.576 5.126 4.550 0.000 0.000 0.339 81 Y C -0.866 174.948 175.900 -0.144 0.000 1.033 81 Y CA -0.720 57.354 58.100 -0.043 0.000 1.094 81 Y CB 1.797 40.303 38.460 0.077 0.000 1.210 81 Y HN -0.027 nan 8.280 nan 0.000 0.456 82 T N 4.481 118.458 114.554 -0.963 0.000 2.881 82 T HA 0.349 4.699 4.350 0.000 0.000 0.290 82 T C -0.732 173.301 174.700 -1.111 0.000 1.000 82 T CA -0.904 60.731 62.100 -0.776 0.000 0.978 82 T CB 1.064 69.641 68.868 -0.484 0.000 0.997 82 T HN 0.710 nan 8.240 nan 0.000 0.443 83 S N 2.039 117.262 115.700 -0.795 0.000 2.645 83 S HA 0.820 5.290 4.470 0.000 0.000 0.266 83 S C 0.710 175.002 174.600 -0.512 0.000 1.258 83 S CA -0.727 57.147 58.200 -0.542 0.000 0.990 83 S CB 0.903 63.852 63.200 -0.417 0.000 0.967 83 S HN 0.931 nan 8.310 nan 0.000 0.556 84 A N 0.467 123.057 122.820 -0.383 0.000 2.445 84 A HA 0.657 4.977 4.320 0.000 0.000 0.270 84 A C -0.450 176.801 177.584 -0.554 0.000 1.495 84 A CA -0.716 51.053 52.037 -0.447 0.000 0.840 84 A CB -0.457 18.407 19.000 -0.227 0.000 1.472 84 A HN 0.716 nan 8.150 nan 0.000 0.541 85 F N 0.216 120.045 119.950 -0.202 0.000 2.390 85 F HA 0.412 4.939 4.527 0.000 0.000 0.361 85 F C 0.084 175.583 175.800 -0.502 0.000 1.124 85 F CA 0.190 57.997 58.000 -0.323 0.000 1.149 85 F CB 0.531 39.381 39.000 -0.249 0.000 1.160 85 F HN 0.137 nan 8.300 nan 0.000 0.501 86 I N 4.356 124.650 120.570 -0.460 0.000 2.331 86 I HA 0.249 4.419 4.170 0.000 0.000 0.292 86 I C -0.513 174.999 176.117 -1.008 0.000 0.998 86 I CA -0.573 60.364 61.300 -0.605 0.000 1.267 86 I CB 0.755 38.488 38.000 -0.446 0.000 1.386 86 I HN 0.511 nan 8.210 nan 0.000 0.476 87 H N 4.514 122.943 119.070 -1.068 0.000 2.469 87 H HA 0.555 5.111 4.556 0.000 0.000 0.342 87 H C -0.828 173.678 175.328 -1.370 0.000 1.115 87 H CA -0.616 54.655 56.048 -1.296 0.000 1.204 87 H CB 1.106 29.665 29.762 -2.006 0.000 1.492 87 H HN 0.408 nan 8.280 nan 0.000 0.499 88 H N 1.202 119.967 119.070 -0.509 0.000 2.744 88 H HA 0.317 4.873 4.556 0.000 0.000 0.339 88 H C -0.957 174.234 175.328 -0.229 0.000 1.004 88 H CA -0.589 55.245 56.048 -0.357 0.000 1.257 88 H CB 1.475 31.071 29.762 -0.277 0.000 1.552 88 H HN 0.603 nan 8.280 nan 0.000 0.522 89 C N 3.796 123.084 119.300 -0.021 0.000 2.340 89 C HA 0.472 4.932 4.460 0.000 0.000 0.323 89 C C 0.115 175.062 174.990 -0.072 0.000 1.260 89 C CA -0.140 58.884 59.018 0.010 0.000 1.464 89 C CB -0.038 27.798 27.740 0.160 0.000 2.156 89 C HN 0.842 nan 8.230 nan 0.000 0.476 90 T N 7.497 121.998 114.554 -0.089 0.000 2.781 90 T HA 0.427 4.777 4.350 0.000 0.000 0.305 90 T C -0.176 174.439 174.700 -0.141 0.000 1.001 90 T CA 0.124 62.146 62.100 -0.129 0.000 0.950 90 T CB -0.032 68.766 68.868 -0.117 0.000 0.955 90 T HN 0.563 nan 8.240 nan 0.000 0.471 91 I N 4.127 124.570 120.570 -0.212 0.000 2.336 91 I HA 0.392 4.562 4.170 0.000 0.000 0.292 91 I C 0.539 176.546 176.117 -0.183 0.000 0.991 91 I CA -0.680 60.475 61.300 -0.242 0.000 1.227 91 I CB 1.056 38.763 38.000 -0.488 0.000 1.366 91 I HN 0.361 nan 8.210 nan 0.000 0.466 92 K N 3.716 124.052 120.400 -0.107 0.000 2.354 92 K HA 0.407 4.727 4.320 0.000 0.000 0.238 92 K C -0.399 176.171 176.600 -0.050 0.000 1.068 92 K CA -0.919 55.322 56.287 -0.077 0.000 0.925 92 K CB 0.733 33.204 32.500 -0.047 0.000 1.286 92 K HN 0.438 nan 8.250 nan 0.000 0.500 93 D N 0.613 120.985 120.400 -0.048 0.000 2.811 93 D HA -0.182 4.458 4.640 0.000 0.000 0.231 93 D C -0.087 176.197 176.300 -0.026 0.000 1.157 93 D CA 0.870 54.850 54.000 -0.034 0.000 0.716 93 D CB -1.361 39.446 40.800 0.010 0.000 1.077 93 D HN 0.335 nan 8.370 nan 0.000 0.428 94 L N -0.262 120.919 121.223 -0.071 0.000 2.475 94 L HA 0.141 4.481 4.340 0.000 0.000 0.212 94 L C 1.383 178.258 176.870 0.008 0.000 1.204 94 L CA -0.061 54.763 54.840 -0.026 0.000 0.843 94 L CB 0.264 42.200 42.059 -0.205 0.000 1.360 94 L HN -0.147 nan 8.230 nan 0.000 0.527 95 E N -0.512 119.810 120.200 0.204 0.000 2.214 95 E HA 0.271 4.621 4.350 0.000 0.000 0.274 95 E C -1.112 175.565 176.600 0.128 0.000 0.977 95 E CA -0.520 55.958 56.400 0.130 0.000 0.827 95 E CB 1.265 31.085 29.700 0.200 0.000 1.130 95 E HN 0.160 nan 8.360 nan 0.000 0.394 96 Y N 0.798 121.196 120.300 0.164 0.000 2.379 96 Y HA -0.040 4.510 4.550 0.000 0.000 0.337 96 Y C 1.166 177.150 175.900 0.140 0.000 1.238 96 Y CA 0.351 58.537 58.100 0.144 0.000 1.405 96 Y CB 0.328 38.849 38.460 0.101 0.000 1.310 96 Y HN 0.543 nan 8.280 nan 0.000 0.569 97 D N 0.828 121.433 120.400 0.341 0.000 2.692 97 D HA -0.206 4.434 4.640 0.000 0.000 0.233 97 D C -0.692 175.699 176.300 0.151 0.000 1.172 97 D CA 1.370 55.504 54.000 0.224 0.000 0.636 97 D CB -0.832 40.072 40.800 0.172 0.000 1.028 97 D HN 0.665 nan 8.370 nan 0.000 0.419 98 T N -1.991 112.657 114.554 0.157 0.000 2.912 98 T HA 0.488 4.838 4.350 0.000 0.000 0.299 98 T C -0.283 174.382 174.700 -0.059 0.000 1.052 98 T CA -1.075 61.027 62.100 0.003 0.000 0.996 98 T CB 2.135 70.953 68.868 -0.083 0.000 1.070 98 T HN 0.274 nan 8.240 nan 0.000 0.465 99 K N 2.180 122.457 120.400 -0.204 0.000 2.298 99 K HA 0.408 4.728 4.320 0.000 0.000 0.280 99 K C -1.465 174.799 176.600 -0.560 0.000 1.032 99 K CA -0.501 55.615 56.287 -0.285 0.000 0.958 99 K CB 0.454 32.755 32.500 -0.332 0.000 0.978 99 K HN 0.690 nan 8.250 nan 0.000 0.472 100 Y N 2.263 122.185 120.300 -0.630 0.000 2.462 100 Y HA 0.314 4.864 4.550 0.000 0.000 0.346 100 Y C -1.010 174.441 175.900 -0.748 0.000 0.976 100 Y CA -0.699 56.987 58.100 -0.690 0.000 1.044 100 Y CB 1.519 39.463 38.460 -0.859 0.000 1.230 100 Y HN 0.457 nan 8.280 nan 0.000 0.455 101 Y N 2.397 122.435 120.300 -0.436 0.000 2.409 101 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 101 Y C -0.779 174.730 175.900 -0.652 0.000 1.033 101 Y CA -1.255 56.478 58.100 -0.611 0.000 1.094 101 Y CB 1.476 39.300 38.460 -1.061 0.000 1.210 101 Y HN 0.504 nan 8.280 nan 0.000 0.456 102 Y N 0.359 120.548 120.300 -0.184 0.000 2.544 102 Y HA 0.835 5.385 4.550 0.000 0.000 0.342 102 Y C -1.275 174.698 175.900 0.120 0.000 1.062 102 Y CA -1.820 56.275 58.100 -0.008 0.000 1.023 102 Y CB 1.600 40.164 38.460 0.173 0.000 1.308 102 Y HN 0.635 nan 8.280 nan 0.000 0.457 103 R N 3.194 123.883 120.500 0.314 0.000 2.771 103 R HA 0.816 5.156 4.340 0.000 0.000 0.274 103 R C -2.189 174.179 176.300 0.114 0.000 0.987 103 R CA -0.918 55.284 56.100 0.171 0.000 0.908 103 R CB 1.983 32.387 30.300 0.174 0.000 1.213 103 R HN 0.620 nan 8.270 nan 0.000 0.468 104 L N 0.844 122.050 121.223 -0.029 0.000 2.333 104 L HA 0.781 5.121 4.340 0.000 0.000 0.263 104 L C 0.753 177.508 176.870 -0.190 0.000 1.014 104 L CA 0.548 55.246 54.840 -0.235 0.000 0.820 104 L CB 1.041 42.842 42.059 -0.431 0.000 1.352 104 L HN 1.095 nan 8.230 nan 0.000 0.421 105 G N 0.604 109.290 108.800 -0.189 0.000 2.828 105 G HA2 -0.113 3.847 3.960 0.000 0.000 0.463 105 G HA3 -0.113 3.847 3.960 0.000 0.000 0.463 105 G C -1.272 173.458 174.900 -0.283 0.000 1.394 105 G CA -0.567 44.502 45.100 -0.051 0.000 0.862 105 G HN 0.367 nan 8.290 nan 0.000 0.540 106 F N -0.323 119.677 119.950 0.082 0.000 2.685 106 F HA 0.706 5.233 4.527 0.000 0.000 0.315 106 F C 1.213 177.061 175.800 0.080 0.000 1.126 106 F CA 0.923 58.973 58.000 0.082 0.000 0.950 106 F CB 1.256 40.318 39.000 0.104 0.000 1.360 106 F HN 2.057 nan 8.300 nan 0.000 0.469 107 G N 1.448 110.408 108.800 0.268 0.000 2.574 107 G HA2 -0.332 3.628 3.960 0.000 0.000 0.286 107 G HA3 -0.332 3.628 3.960 0.000 0.000 0.286 107 G C -0.059 174.905 174.900 0.106 0.000 1.212 107 G CA 0.580 45.779 45.100 0.166 0.000 0.979 107 G HN 0.917 nan 8.290 nan 0.000 0.557 108 D N 0.726 121.188 120.400 0.104 0.000 2.434 108 D HA 0.584 5.224 4.640 0.000 0.000 0.232 108 D C 1.224 177.572 176.300 0.081 0.000 1.166 108 D CA 1.107 55.151 54.000 0.073 0.000 0.830 108 D CB 0.287 41.127 40.800 0.066 0.000 0.960 108 D HN 0.925 nan 8.370 nan 0.000 0.497 109 A N -0.033 122.845 122.820 0.097 0.000 2.419 109 A HA 0.101 4.421 4.320 0.000 0.000 0.233 109 A C 1.027 178.637 177.584 0.044 0.000 1.217 109 A CA -0.473 51.617 52.037 0.089 0.000 0.944 109 A CB -0.021 19.055 19.000 0.126 0.000 1.025 109 A HN 0.101 nan 8.150 nan 0.000 0.524 110 K N 1.372 121.781 120.400 0.014 0.000 2.484 110 K HA 0.159 4.479 4.320 0.000 0.000 0.280 110 K C -0.534 176.020 176.600 -0.077 0.000 1.013 110 K CA 0.513 56.764 56.287 -0.061 0.000 1.029 110 K CB 0.181 32.627 32.500 -0.090 0.000 0.902 110 K HN 0.405 nan 8.250 nan 0.000 0.481 111 R N 3.263 123.699 120.500 -0.108 0.000 2.621 111 R HA 0.179 4.519 4.340 0.000 0.000 0.284 111 R C -1.176 174.910 176.300 -0.357 0.000 0.998 111 R CA -0.883 55.081 56.100 -0.227 0.000 0.895 111 R CB 2.072 32.291 30.300 -0.135 0.000 1.195 111 R HN 0.594 nan 8.270 nan 0.000 0.450 112 Q N 2.777 122.238 119.800 -0.565 0.000 2.337 112 Q HA 0.545 4.885 4.340 0.000 0.000 0.266 112 Q C -1.479 174.019 176.000 -0.837 0.000 1.023 112 Q CA -0.475 55.042 55.803 -0.477 0.000 0.829 112 Q CB 1.161 29.809 28.738 -0.150 0.000 1.306 112 Q HN 0.443 nan 8.270 nan 0.000 0.449 113 F N 1.393 121.074 119.950 -0.449 0.000 2.691 113 F HA 0.726 5.253 4.527 0.000 0.000 0.334 113 F C -0.659 174.988 175.800 -0.256 0.000 1.107 113 F CA -0.637 57.035 58.000 -0.547 0.000 0.991 113 F CB 1.343 39.615 39.000 -1.212 0.000 1.400 113 F HN 0.590 nan 8.300 nan 0.000 0.503 114 W N 0.719 122.090 121.300 0.118 0.000 3.074 114 W HA 0.701 5.361 4.660 0.000 0.000 0.332 114 W C -2.388 174.340 176.519 0.349 0.000 1.253 114 W CA -1.708 55.683 57.345 0.077 0.000 1.180 114 W CB 1.093 30.437 29.460 -0.193 0.000 1.445 114 W HN 0.617 nan 8.180 nan 0.000 0.573 115 F N -0.945 119.280 119.950 0.458 0.000 2.741 115 F HA 0.768 5.295 4.527 0.000 0.000 0.313 115 F C -2.095 173.931 175.800 0.376 0.000 1.153 115 F CA -1.664 56.547 58.000 0.351 0.000 0.931 115 F CB 0.929 40.051 39.000 0.204 0.000 1.335 115 F HN 0.140 nan 8.300 nan 0.000 0.460 116 V N 1.750 121.998 119.914 0.557 0.000 2.409 116 V HA 0.449 4.569 4.120 0.000 0.000 0.290 116 V C -0.131 176.243 176.094 0.468 0.000 1.017 116 V CA -0.443 62.088 62.300 0.384 0.000 0.841 116 V CB 1.425 33.422 31.823 0.289 0.000 1.003 116 V HN 1.070 nan 8.190 nan 0.000 0.426 117 T N 4.661 119.501 114.554 0.477 0.000 2.932 117 T HA 0.266 4.616 4.350 0.000 0.000 0.312 117 T C -1.980 172.928 174.700 0.348 0.000 1.071 117 T CA -0.864 61.483 62.100 0.411 0.000 1.128 117 T CB 0.983 70.072 68.868 0.369 0.000 0.984 117 T HN 0.524 nan 8.240 nan 0.000 0.549 118 P HA 0.301 nan 4.420 nan 0.000 0.274 118 P C -2.630 174.840 177.300 0.283 0.000 1.246 118 P CA -1.829 61.427 63.100 0.261 0.000 0.795 118 P CB -0.239 31.469 31.700 0.013 0.000 1.006 119 P HA 0.124 nan 4.420 nan 0.000 0.274 119 P C -0.054 177.123 177.300 -0.205 0.000 1.237 119 P CA -0.286 62.858 63.100 0.073 0.000 0.793 119 P CB 0.582 32.321 31.700 0.065 0.000 0.977 120 K N 2.216 122.256 120.400 -0.601 0.000 2.527 120 K HA 0.046 4.366 4.320 0.000 0.000 0.278 120 K C -2.052 174.256 176.600 -0.486 0.000 0.981 120 K CA -0.984 54.588 56.287 -1.193 0.000 1.009 120 K CB -0.688 31.281 32.500 -0.886 0.000 0.895 120 K HN 0.289 nan 8.250 nan 0.000 0.493 121 P HA 0.057 nan 4.420 nan 0.000 0.263 121 P C -0.843 176.396 177.300 -0.102 0.000 1.195 121 P CA 0.059 63.066 63.100 -0.156 0.000 0.762 121 P CB 0.984 32.621 31.700 -0.105 0.000 0.799 122 G N 4.041 112.813 108.800 -0.047 0.000 2.720 122 G HA2 0.389 4.349 3.960 0.000 0.000 0.295 122 G HA3 0.389 4.349 3.960 0.000 0.000 0.295 122 G C -2.468 172.435 174.900 0.005 0.000 1.437 122 G CA -1.155 43.928 45.100 -0.028 0.000 0.886 122 G HN 0.081 nan 8.290 nan 0.000 0.509 123 P HA -0.089 nan 4.420 nan 0.000 0.216 123 P C 0.243 177.522 177.300 -0.035 0.000 1.153 123 P CA 1.291 64.353 63.100 -0.063 0.000 0.858 123 P CB 0.443 32.034 31.700 -0.182 0.000 0.789 124 D N -0.660 119.724 120.400 -0.026 0.000 2.424 124 D HA 0.116 4.756 4.640 0.000 0.000 0.220 124 D C 0.016 176.355 176.300 0.066 0.000 1.150 124 D CA -0.104 53.908 54.000 0.021 0.000 0.831 124 D CB 0.824 41.607 40.800 -0.029 0.000 0.981 124 D HN 0.030 nan 8.370 nan 0.000 0.500 125 V N 4.684 124.644 119.914 0.076 0.000 2.421 125 V HA 0.099 4.219 4.120 0.000 0.000 0.271 125 V C -1.741 174.433 176.094 0.134 0.000 1.031 125 V CA -0.952 61.397 62.300 0.082 0.000 1.032 125 V CB 0.506 32.360 31.823 0.053 0.000 1.009 125 V HN 0.020 nan 8.190 nan 0.000 0.477 126 P HA 0.284 nan 4.420 nan 0.000 0.274 126 P C -1.246 176.146 177.300 0.153 0.000 1.231 126 P CA -0.156 63.007 63.100 0.106 0.000 0.790 126 P CB 1.010 32.742 31.700 0.054 0.000 0.951 127 Y N -0.050 120.192 120.300 -0.095 0.000 2.521 127 Y HA 0.283 4.833 4.550 0.000 0.000 0.326 127 Y C -1.431 174.301 175.900 -0.279 0.000 1.176 127 Y CA -0.707 57.267 58.100 -0.210 0.000 1.079 127 Y CB 1.638 39.927 38.460 -0.284 0.000 1.341 127 Y HN 0.072 nan 8.280 nan 0.000 0.456 128 V N 6.159 125.670 119.914 -0.672 0.000 2.334 128 V HA 0.411 4.532 4.120 0.000 0.000 0.281 128 V C -0.901 174.979 176.094 -0.358 0.000 1.016 128 V CA -0.604 61.469 62.300 -0.378 0.000 0.832 128 V CB 0.671 32.326 31.823 -0.280 0.000 0.999 128 V HN 0.515 nan 8.190 nan 0.000 0.439 129 F N 2.512 122.511 119.950 0.083 0.000 2.421 129 F HA 0.713 5.240 4.527 0.000 0.000 0.337 129 F C 1.064 176.876 175.800 0.020 0.000 1.105 129 F CA -0.333 57.731 58.000 0.105 0.000 1.049 129 F CB 1.582 40.677 39.000 0.158 0.000 1.139 129 F HN 0.548 nan 8.300 nan 0.000 0.479 130 G N 2.994 111.873 108.800 0.132 0.000 2.448 130 G HA2 0.626 4.586 3.960 0.000 0.000 0.285 130 G HA3 0.626 4.586 3.960 0.000 0.000 0.285 130 G C -1.298 173.430 174.900 -0.287 0.000 1.176 130 G CA -0.636 44.378 45.100 -0.143 0.000 0.852 130 G HN 0.577 nan 8.290 nan 0.000 0.530 131 L N 1.510 122.566 121.223 -0.277 0.000 2.372 131 L HA 0.572 4.912 4.340 0.000 0.000 0.274 131 L C -0.566 176.194 176.870 -0.183 0.000 0.988 131 L CA -0.427 54.250 54.840 -0.273 0.000 0.833 131 L CB 1.711 43.641 42.059 -0.215 0.000 1.236 131 L HN 0.308 nan 8.230 nan 0.000 0.410 132 I N 1.704 122.145 120.570 -0.216 0.000 2.802 132 I HA 0.804 4.975 4.170 0.000 0.000 0.298 132 I C -0.169 175.825 176.117 -0.205 0.000 1.176 132 I CA -0.642 60.612 61.300 -0.076 0.000 1.025 132 I CB 2.611 40.596 38.000 -0.025 0.000 1.243 132 I HN 0.632 nan 8.210 nan 0.000 0.424 133 G N 1.357 110.090 108.800 -0.112 0.000 2.746 133 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 133 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 133 G C -1.343 173.588 174.900 0.052 0.000 1.426 133 G CA -0.494 44.422 45.100 -0.306 0.000 0.989 133 G HN 0.714 nan 8.290 nan 0.000 0.520 134 D N 0.111 120.599 120.400 0.145 0.000 2.689 134 D HA -0.213 4.427 4.640 0.000 0.000 0.237 134 D C 1.168 177.685 176.300 0.362 0.000 1.148 134 D CA 0.988 55.263 54.000 0.458 0.000 0.656 134 D CB -0.915 40.170 40.800 0.474 0.000 1.050 134 D HN 0.476 nan 8.370 nan 0.000 0.426 135 I N -0.502 120.404 120.570 0.560 0.000 2.233 135 I HA 0.011 4.181 4.170 0.000 0.000 0.243 135 I C 1.748 178.053 176.117 0.313 0.000 1.093 135 I CA 1.740 63.330 61.300 0.484 0.000 1.380 135 I CB -0.286 38.176 38.000 0.769 0.000 1.067 135 I HN 0.496 nan 8.210 nan 0.000 0.413 136 G N 0.775 109.833 108.800 0.430 0.000 2.569 136 G HA2 -0.346 3.614 3.960 0.000 0.000 0.259 136 G HA3 -0.346 3.614 3.960 0.000 0.000 0.259 136 G C -0.031 175.140 174.900 0.450 0.000 1.263 136 G CA 0.359 45.604 45.100 0.242 0.000 0.928 136 G HN 0.709 nan 8.290 nan 0.000 0.572 137 Q N -1.525 118.379 119.800 0.173 0.000 2.632 137 Q HA 0.547 4.887 4.340 0.000 0.000 0.352 137 Q C -0.023 175.872 176.000 -0.174 0.000 0.821 137 Q CA 0.125 55.957 55.803 0.047 0.000 1.060 137 Q CB 0.650 29.531 28.738 0.238 0.000 1.429 137 Q HN 0.649 nan 8.270 nan 0.000 0.391 138 T N -1.043 113.379 114.554 -0.221 0.000 2.893 138 T HA 0.224 4.574 4.350 0.000 0.000 0.279 138 T C 0.888 175.379 174.700 -0.349 0.000 0.991 138 T CA -0.300 61.636 62.100 -0.273 0.000 0.950 138 T CB 0.856 69.585 68.868 -0.232 0.000 1.223 138 T HN 0.415 nan 8.240 nan 0.000 0.585 139 H N 0.636 119.582 119.070 -0.207 0.000 2.423 139 H HA -0.016 4.540 4.556 0.000 0.000 0.297 139 H C 1.714 176.923 175.328 -0.198 0.000 1.075 139 H CA 1.400 57.334 56.048 -0.191 0.000 1.342 139 H CB 0.195 29.878 29.762 -0.133 0.000 1.395 139 H HN 0.581 nan 8.280 nan 0.000 0.530 140 D N 0.262 120.552 120.400 -0.183 0.000 2.144 140 D HA -0.086 4.554 4.640 0.000 0.000 0.200 140 D C 2.103 178.264 176.300 -0.231 0.000 0.978 140 D CA 0.773 54.566 54.000 -0.346 0.000 0.833 140 D CB 0.024 40.257 40.800 -0.945 0.000 0.961 140 D HN 0.212 nan 8.370 nan 0.000 0.470 141 S N 1.135 116.726 115.700 -0.182 0.000 2.383 141 S HA -0.195 4.275 4.470 0.000 0.000 0.229 141 S C 1.754 176.479 174.600 0.209 0.000 1.030 141 S CA 1.098 59.322 58.200 0.039 0.000 1.002 141 S CB -0.286 62.954 63.200 0.067 0.000 0.829 141 S HN 0.230 nan 8.310 nan 0.000 0.467 142 N N 0.964 119.695 118.700 0.052 0.000 2.188 142 N HA -0.057 4.683 4.740 0.000 0.000 0.184 142 N C 1.638 177.249 175.510 0.168 0.000 1.018 142 N CA 1.658 54.809 53.050 0.168 0.000 0.858 142 N CB -0.538 37.930 38.487 -0.032 0.000 0.989 142 N HN 0.285 nan 8.380 nan 0.000 0.426 143 T N -0.760 113.836 114.554 0.070 0.000 2.708 143 T HA -0.103 4.247 4.350 0.000 0.000 0.266 143 T C 1.696 176.408 174.700 0.020 0.000 1.037 143 T CA 1.823 63.947 62.100 0.040 0.000 1.146 143 T CB -0.757 68.070 68.868 -0.070 0.000 0.865 143 T HN 0.308 nan 8.240 nan 0.000 0.435 144 T N 2.542 117.113 114.554 0.027 0.000 2.635 144 T HA -0.114 4.236 4.350 0.000 0.000 0.267 144 T C 1.887 176.703 174.700 0.194 0.000 1.040 144 T CA 1.210 63.377 62.100 0.112 0.000 1.156 144 T CB -0.584 68.387 68.868 0.172 0.000 0.863 144 T HN 0.110 nan 8.240 nan 0.000 0.430 145 L N 0.956 122.316 121.223 0.228 0.000 2.046 145 L HA -0.090 4.250 4.340 0.000 0.000 0.208 145 L C 2.523 179.515 176.870 0.204 0.000 1.077 145 L CA 1.895 56.875 54.840 0.232 0.000 0.747 145 L CB -1.292 40.895 42.059 0.213 0.000 0.896 145 L HN 0.224 nan 8.230 nan 0.000 0.432 146 T N -1.362 113.318 114.554 0.210 0.000 2.684 146 T HA -0.223 4.127 4.350 0.000 0.000 0.267 146 T C 1.753 176.571 174.700 0.196 0.000 1.036 146 T CA 1.794 64.005 62.100 0.186 0.000 1.148 146 T CB -0.533 68.463 68.868 0.214 0.000 0.863 146 T HN 0.551 nan 8.240 nan 0.000 0.436 147 H N -0.941 118.176 119.070 0.079 0.000 2.387 147 H HA -0.114 4.442 4.556 0.000 0.000 0.299 147 H C 2.256 177.570 175.328 -0.023 0.000 1.090 147 H CA 1.634 57.738 56.048 0.094 0.000 1.332 147 H CB -0.148 29.744 29.762 0.218 0.000 1.386 147 H HN 0.366 nan 8.280 nan 0.000 0.516 148 Y N 2.153 122.291 120.300 -0.270 0.000 2.181 148 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 148 Y C 2.103 177.850 175.900 -0.255 0.000 1.146 148 Y CA 1.380 59.080 58.100 -0.667 0.000 1.164 148 Y CB -0.229 37.853 38.460 -0.630 0.000 0.982 148 Y HN 0.142 nan 8.280 nan 0.000 0.515 149 E N -0.273 119.761 120.200 -0.277 0.000 2.153 149 E HA -0.231 4.119 4.350 0.000 0.000 0.194 149 E C 1.901 178.355 176.600 -0.244 0.000 0.988 149 E CA 1.451 57.667 56.400 -0.307 0.000 0.811 149 E CB -0.130 29.510 29.700 -0.100 0.000 0.746 149 E HN 0.691 nan 8.360 nan 0.000 0.466 150 Q N 0.331 120.037 119.800 -0.156 0.000 2.408 150 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 150 Q C 0.298 176.229 176.000 -0.115 0.000 0.919 150 Q CA -0.211 55.520 55.803 -0.120 0.000 0.932 150 Q CB -0.132 28.547 28.738 -0.098 0.000 1.058 150 Q HN 0.195 nan 8.270 nan 0.000 0.517 151 N N 1.469 120.089 118.700 -0.132 0.000 2.414 151 N HA -0.072 4.668 4.740 0.000 0.000 0.268 151 N C 1.009 176.463 175.510 -0.094 0.000 1.286 151 N CA -0.074 52.933 53.050 -0.072 0.000 0.896 151 N CB 0.603 39.044 38.487 -0.078 0.000 1.093 151 N HN 0.101 nan 8.380 nan 0.000 0.480 152 S N 2.590 118.267 115.700 -0.039 0.000 2.493 152 S HA -0.197 4.273 4.470 0.000 0.000 0.243 152 S C 1.694 176.264 174.600 -0.050 0.000 0.991 152 S CA 0.754 58.928 58.200 -0.043 0.000 0.957 152 S CB -0.168 63.022 63.200 -0.017 0.000 0.756 152 S HN 0.668 nan 8.310 nan 0.000 0.521 153 A N 1.537 124.327 122.820 -0.050 0.000 2.119 153 A HA 0.150 4.471 4.320 0.000 0.000 0.217 153 A C 0.851 178.373 177.584 -0.103 0.000 1.153 153 A CA 0.323 52.325 52.037 -0.057 0.000 0.692 153 A CB -0.588 18.387 19.000 -0.042 0.000 0.799 153 A HN 0.554 nan 8.150 nan 0.000 0.458 154 K N -0.351 119.962 120.400 -0.145 0.000 4.868 154 K HA -0.142 4.178 4.320 0.000 0.000 0.314 154 K C 0.428 176.917 176.600 -0.185 0.000 0.932 154 K CA 0.173 56.352 56.287 -0.180 0.000 0.998 154 K CB -1.895 30.528 32.500 -0.129 0.000 1.704 154 K HN 0.626 nan 8.250 nan 0.000 0.426 155 G N 1.444 110.125 108.800 -0.198 0.000 2.398 155 G HA2 0.033 3.993 3.960 0.000 0.000 0.246 155 G HA3 0.033 3.993 3.960 0.000 0.000 0.246 155 G C 0.614 175.483 174.900 -0.052 0.000 1.289 155 G CA -0.378 44.699 45.100 -0.039 0.000 0.869 155 G HN 0.570 nan 8.290 nan 0.000 0.543 156 Q N 0.314 120.024 119.800 -0.150 0.000 2.378 156 Q HA 0.414 4.754 4.340 0.000 0.000 0.216 156 Q C 0.729 176.801 176.000 0.120 0.000 0.892 156 Q CA 0.605 56.349 55.803 -0.097 0.000 0.931 156 Q CB 0.840 29.315 28.738 -0.438 0.000 1.086 156 Q HN 0.644 nan 8.270 nan 0.000 0.528 157 A N 0.195 123.109 122.820 0.157 0.000 2.589 157 A HA 0.576 4.896 4.320 0.000 0.000 0.296 157 A C -1.401 176.253 177.584 0.116 0.000 1.062 157 A CA -0.565 51.606 52.037 0.225 0.000 0.686 157 A CB 1.621 20.846 19.000 0.374 0.000 1.282 157 A HN -0.025 nan 8.150 nan 0.000 0.404 158 V N 2.303 122.118 119.914 -0.166 0.000 2.417 158 V HA 0.404 4.524 4.120 0.000 0.000 0.291 158 V C -0.295 175.575 176.094 -0.374 0.000 1.024 158 V CA -0.336 61.636 62.300 -0.548 0.000 0.861 158 V CB 1.339 32.218 31.823 -1.573 0.000 0.985 158 V HN 0.702 nan 8.190 nan 0.000 0.436 159 L N 5.444 126.501 121.223 -0.277 0.000 2.260 159 L HA 0.463 4.803 4.340 0.000 0.000 0.289 159 L C -0.596 176.172 176.870 -0.172 0.000 1.057 159 L CA -0.036 54.677 54.840 -0.211 0.000 0.811 159 L CB 0.639 42.504 42.059 -0.323 0.000 1.184 159 L HN 0.548 nan 8.230 nan 0.000 0.429 160 F N 3.787 123.629 119.950 -0.178 0.000 2.415 160 F HA 0.288 4.815 4.527 0.000 0.000 0.348 160 F C 0.870 176.755 175.800 0.143 0.000 1.119 160 F CA -0.733 57.264 58.000 -0.006 0.000 1.069 160 F CB 1.513 40.628 39.000 0.193 0.000 1.124 160 F HN 0.456 nan 8.300 nan 0.000 0.472 161 M N 4.646 123.990 119.600 -0.426 0.000 2.563 161 M HA 0.321 4.801 4.480 0.000 0.000 0.231 161 M C 0.419 176.741 176.300 0.036 0.000 1.136 161 M CA 0.086 55.302 55.300 -0.139 0.000 1.026 161 M CB -0.676 31.876 32.600 -0.081 0.000 1.597 161 M HN 0.711 nan 8.290 nan 0.000 0.495 162 G N -0.458 108.266 108.800 -0.127 0.000 2.570 162 G HA2 0.085 4.045 3.960 0.000 0.000 0.686 162 G HA3 0.085 4.045 3.960 0.000 0.000 0.686 162 G C -1.180 173.812 174.900 0.152 0.000 1.257 162 G CA -0.943 44.236 45.100 0.131 0.000 0.846 162 G HN 0.178 nan 8.290 nan 0.000 0.627 163 D N -0.901 119.513 120.400 0.022 0.000 3.830 163 D HA -0.114 4.526 4.640 0.000 0.000 0.247 163 D C 1.268 177.688 176.300 0.199 0.000 1.073 163 D CA 1.185 55.149 54.000 -0.060 0.000 1.116 163 D CB -0.965 39.873 40.800 0.063 0.000 0.909 163 D HN 0.601 nan 8.370 nan 0.000 0.418 164 L N 1.229 122.408 121.223 -0.073 0.000 1.995 164 L HA -0.022 4.318 4.340 0.000 0.000 0.206 164 L C 2.658 178.933 176.870 -0.991 0.000 1.098 164 L CA 2.154 56.687 54.840 -0.512 0.000 0.762 164 L CB -0.939 40.519 42.059 -1.003 0.000 0.900 164 L HN 0.481 nan 8.230 nan 0.000 0.441 165 S N -3.199 111.705 115.700 -1.327 0.000 2.486 165 S HA -0.059 4.411 4.470 0.000 0.000 0.220 165 S C 0.689 174.988 174.600 -0.501 0.000 1.011 165 S CA -0.045 57.459 58.200 -1.161 0.000 0.921 165 S CB -0.460 61.871 63.200 -1.448 0.000 0.785 165 S HN 0.354 nan 8.310 nan 0.000 0.517 166 Y N 2.031 121.927 120.300 -0.674 0.000 4.079 166 Y HA -0.282 4.268 4.550 0.000 0.000 0.223 166 Y C 1.775 177.482 175.900 -0.320 0.000 1.155 166 Y CA 0.315 58.147 58.100 -0.447 0.000 1.805 166 Y CB -2.723 35.513 38.460 -0.372 0.000 1.571 166 Y HN 0.584 nan 8.280 nan 0.000 0.654 167 S N -0.411 114.997 115.700 -0.485 0.000 2.461 167 S HA -0.138 4.332 4.470 0.000 0.000 0.228 167 S C 1.710 176.229 174.600 -0.135 0.000 1.005 167 S CA 0.677 58.671 58.200 -0.343 0.000 0.942 167 S CB -0.257 62.512 63.200 -0.719 0.000 0.776 167 S HN 0.664 nan 8.310 nan 0.000 0.514 168 N N 2.132 120.682 118.700 -0.250 0.000 2.573 168 N HA -0.109 4.631 4.740 0.000 0.000 0.187 168 N C 1.253 176.571 175.510 -0.319 0.000 1.107 168 N CA 0.527 53.317 53.050 -0.434 0.000 0.918 168 N CB -0.608 37.550 38.487 -0.549 0.000 0.966 168 N HN 0.503 nan 8.380 nan 0.000 0.448 169 R N -1.445 119.039 120.500 -0.026 0.000 2.297 169 R HA 0.096 4.436 4.340 0.000 0.000 0.197 169 R C -0.203 176.110 176.300 0.021 0.000 0.943 169 R CA -0.006 56.104 56.100 0.017 0.000 1.038 169 R CB 0.046 30.382 30.300 0.060 0.000 0.957 169 R HN 0.198 nan 8.270 nan 0.000 0.484 170 W N 2.084 123.353 121.300 -0.051 0.000 2.298 170 W HA 0.238 4.898 4.660 0.000 0.000 0.358 170 W C -1.801 174.765 176.519 0.079 0.000 1.241 170 W CA -2.168 55.191 57.345 0.023 0.000 1.385 170 W CB -0.067 29.419 29.460 0.044 0.000 1.225 170 W HN -0.172 nan 8.180 nan 0.000 0.654 171 P HA -0.124 nan 4.420 nan 0.000 0.262 171 P C -0.613 176.865 177.300 0.296 0.000 1.182 171 P CA 0.903 64.156 63.100 0.256 0.000 0.761 171 P CB 0.198 32.042 31.700 0.240 0.000 0.795 172 N N 1.472 120.309 118.700 0.228 0.000 2.714 172 N HA -0.227 4.513 4.740 0.000 0.000 0.250 172 N C -0.150 175.601 175.510 0.402 0.000 1.117 172 N CA 0.508 53.674 53.050 0.192 0.000 0.719 172 N CB -1.871 36.733 38.487 0.195 0.000 1.081 172 N HN 0.717 nan 8.380 nan 0.000 0.557 173 H N -2.234 116.948 119.070 0.187 0.000 2.776 173 H HA -0.189 4.367 4.556 0.000 0.000 0.300 173 H C -0.042 175.361 175.328 0.126 0.000 1.161 173 H CA 0.489 56.628 56.048 0.153 0.000 1.147 173 H CB -1.034 28.810 29.762 0.138 0.000 1.366 173 H HN 0.441 nan 8.280 nan 0.000 0.397 174 D N 1.279 121.862 120.400 0.304 0.000 5.290 174 D HA -0.139 4.502 4.640 0.000 0.000 0.213 174 D C 0.926 177.243 176.300 0.029 0.000 1.366 174 D CA 0.732 54.855 54.000 0.206 0.000 0.836 174 D CB -0.254 40.694 40.800 0.247 0.000 1.333 174 D HN 0.573 nan 8.370 nan 0.000 0.758 175 N N 3.065 121.698 118.700 -0.111 0.000 2.609 175 N HA -0.109 4.631 4.740 0.000 0.000 0.190 175 N C 0.895 176.302 175.510 -0.171 0.000 1.157 175 N CA -0.062 52.804 53.050 -0.308 0.000 0.918 175 N CB 0.132 37.876 38.487 -1.237 0.000 0.978 175 N HN 0.396 nan 8.380 nan 0.000 0.448 176 N N 0.958 119.676 118.700 0.030 0.000 2.381 176 N HA -0.053 4.687 4.740 0.000 0.000 0.182 176 N C 1.301 176.876 175.510 0.110 0.000 1.025 176 N CA 0.579 53.742 53.050 0.189 0.000 0.888 176 N CB 0.073 38.664 38.487 0.173 0.000 0.965 176 N HN 0.211 nan 8.380 nan 0.000 0.438 177 R N -0.743 119.694 120.500 -0.104 0.000 2.299 177 R HA 0.023 4.363 4.340 0.000 0.000 0.197 177 R C 1.495 177.675 176.300 -0.200 0.000 0.971 177 R CA 0.116 55.986 56.100 -0.383 0.000 1.030 177 R CB -0.311 29.536 30.300 -0.754 0.000 0.932 177 R HN 0.401 nan 8.270 nan 0.000 0.477 178 W N 0.939 122.192 121.300 -0.077 0.000 2.443 178 W HA -0.058 4.602 4.660 0.000 0.000 0.296 178 W C 1.671 178.266 176.519 0.127 0.000 1.202 178 W CA 0.376 57.737 57.345 0.026 0.000 1.312 178 W CB 0.120 29.566 29.460 -0.023 0.000 1.120 178 W HN 0.032 nan 8.180 nan 0.000 0.536 179 D N -0.402 120.185 120.400 0.311 0.000 2.117 179 D HA -0.187 4.453 4.640 0.000 0.000 0.197 179 D C 2.172 178.569 176.300 0.163 0.000 0.987 179 D CA 2.424 56.563 54.000 0.231 0.000 0.829 179 D CB -1.006 39.907 40.800 0.188 0.000 0.961 179 D HN 0.223 nan 8.370 nan 0.000 0.460 180 T N -1.872 112.685 114.554 0.006 0.000 2.708 180 T HA -0.217 4.134 4.350 0.000 0.000 0.266 180 T C 1.953 176.703 174.700 0.084 0.000 1.037 180 T CA 0.995 62.942 62.100 -0.255 0.000 1.146 180 T CB -0.992 67.219 68.868 -1.094 0.000 0.865 180 T HN 0.243 nan 8.240 nan 0.000 0.435 181 W N 2.457 123.764 121.300 0.012 0.000 2.342 181 W HA 0.076 4.736 4.660 0.000 0.000 0.297 181 W C 2.491 179.163 176.519 0.255 0.000 1.213 181 W CA 1.289 58.779 57.345 0.241 0.000 1.251 181 W CB -0.672 28.858 29.460 0.117 0.000 1.136 181 W HN 0.378 nan 8.180 nan 0.000 0.526 182 G N -0.044 108.981 108.800 0.376 0.000 2.422 182 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 182 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 182 G C 1.581 176.522 174.900 0.068 0.000 1.146 182 G CA 0.898 46.128 45.100 0.217 0.000 0.769 182 G HN 0.265 nan 8.290 nan 0.000 0.547 183 R N -0.971 119.622 120.500 0.154 0.000 2.075 183 R HA 0.075 4.415 4.340 0.000 0.000 0.226 183 R C 2.260 178.650 176.300 0.151 0.000 1.114 183 R CA 0.950 57.152 56.100 0.170 0.000 0.972 183 R CB -0.464 29.989 30.300 0.256 0.000 0.869 183 R HN 0.400 nan 8.270 nan 0.000 0.437 184 F N 1.889 121.863 119.950 0.040 0.000 2.075 184 F HA -0.208 4.319 4.527 0.000 0.000 0.297 184 F C 2.258 177.897 175.800 -0.269 0.000 1.113 184 F CA 1.851 59.800 58.000 -0.087 0.000 1.218 184 F CB -0.772 38.221 39.000 -0.012 0.000 0.984 184 F HN -0.047 nan 8.300 nan 0.000 0.472 185 S N -0.386 114.710 115.700 -1.007 0.000 2.453 185 S HA -0.191 4.279 4.470 0.000 0.000 0.231 185 S C 1.986 176.180 174.600 -0.677 0.000 1.005 185 S CA 0.873 58.339 58.200 -1.223 0.000 0.949 185 S CB -0.940 61.220 63.200 -1.733 0.000 0.774 185 S HN 0.708 nan 8.310 nan 0.000 0.510 186 E N 2.661 122.630 120.200 -0.385 0.000 2.147 186 E HA -0.320 4.030 4.350 0.000 0.000 0.199 186 E C 2.255 178.806 176.600 -0.081 0.000 1.005 186 E CA 1.617 57.903 56.400 -0.191 0.000 0.810 186 E CB -0.297 29.368 29.700 -0.058 0.000 0.736 186 E HN 0.834 nan 8.360 nan 0.000 0.460 187 R N 0.007 120.490 120.500 -0.029 0.000 2.249 187 R HA -0.090 4.250 4.340 0.000 0.000 0.230 187 R C 2.160 178.570 176.300 0.184 0.000 1.121 187 R CA 1.631 57.810 56.100 0.132 0.000 0.997 187 R CB -0.231 30.106 30.300 0.063 0.000 0.867 187 R HN 0.024 nan 8.270 nan 0.000 0.465 188 S N 0.031 115.764 115.700 0.056 0.000 2.811 188 S HA 0.047 4.517 4.470 0.000 0.000 0.237 188 S C 1.766 176.457 174.600 0.152 0.000 1.038 188 S CA 0.251 58.562 58.200 0.184 0.000 0.881 188 S CB 0.101 63.483 63.200 0.304 0.000 0.815 188 S HN 0.157 nan 8.310 nan 0.000 0.582 189 V N 2.871 122.663 119.914 -0.203 0.000 2.867 189 V HA 0.046 4.166 4.120 0.000 0.000 0.260 189 V C 2.566 178.590 176.094 -0.116 0.000 1.099 189 V CA 1.485 63.619 62.300 -0.277 0.000 1.122 189 V CB -1.503 29.986 31.823 -0.557 0.000 0.708 189 V HN 0.568 nan 8.190 nan 0.000 0.490 190 A N -1.388 121.312 122.820 -0.200 0.000 2.119 190 A HA 0.011 4.331 4.320 0.000 0.000 0.216 190 A C 1.894 179.141 177.584 -0.560 0.000 1.152 190 A CA 1.014 52.769 52.037 -0.470 0.000 0.708 190 A CB -0.351 18.175 19.000 -0.790 0.000 0.805 190 A HN 0.588 nan 8.150 nan 0.000 0.460 191 Y N -0.388 119.847 120.300 -0.109 0.000 2.558 191 Y HA 0.191 4.741 4.550 0.000 0.000 0.273 191 Y C 0.871 176.742 175.900 -0.049 0.000 1.100 191 Y CA 0.296 58.251 58.100 -0.243 0.000 1.276 191 Y CB 0.422 38.537 38.460 -0.574 0.000 1.196 191 Y HN 0.483 nan 8.280 nan 0.000 0.527 192 Q N 0.949 120.868 119.800 0.199 0.000 2.331 192 Q HA 0.454 4.794 4.340 0.000 0.000 0.272 192 Q C -3.146 173.016 176.000 0.270 0.000 1.062 192 Q CA -2.606 53.342 55.803 0.242 0.000 0.806 192 Q CB 2.758 31.658 28.738 0.269 0.000 1.312 192 Q HN -0.159 nan 8.270 nan 0.000 0.431 193 P HA 0.014 nan 4.420 nan 0.000 0.268 193 P C -1.246 176.203 177.300 0.249 0.000 1.205 193 P CA 0.073 63.271 63.100 0.163 0.000 0.771 193 P CB 0.426 32.165 31.700 0.064 0.000 0.858 194 W N 2.833 123.958 121.300 -0.292 0.000 2.478 194 W HA 0.446 5.106 4.660 0.000 0.000 0.318 194 W C 0.110 176.138 176.519 -0.818 0.000 1.062 194 W CA -0.508 56.479 57.345 -0.597 0.000 1.210 194 W CB 0.794 29.632 29.460 -1.036 0.000 1.325 194 W HN 0.178 nan 8.180 nan 0.000 0.496 195 I N 3.861 124.249 120.570 -0.303 0.000 2.291 195 I HA 0.176 4.346 4.170 0.000 0.000 0.290 195 I C -0.333 175.788 176.117 0.008 0.000 1.050 195 I CA -0.647 60.590 61.300 -0.106 0.000 1.245 195 I CB 0.201 38.232 38.000 0.051 0.000 1.405 195 I HN 0.268 nan 8.210 nan 0.000 0.478 196 W N 5.382 126.951 121.300 0.447 0.000 2.190 196 W HA 0.337 4.997 4.660 0.000 0.000 0.330 196 W C 0.315 177.115 176.519 0.468 0.000 1.299 196 W CA -0.307 57.331 57.345 0.488 0.000 1.215 196 W CB 0.576 30.323 29.460 0.478 0.000 1.147 196 W HN 0.289 nan 8.180 nan 0.000 0.563 197 T N 2.107 117.070 114.554 0.681 0.000 2.881 197 T HA 0.559 4.909 4.350 0.000 0.000 0.290 197 T C -0.458 174.400 174.700 0.263 0.000 1.000 197 T CA -0.705 61.632 62.100 0.394 0.000 0.978 197 T CB 1.347 70.377 68.868 0.270 0.000 0.997 197 T HN 0.504 nan 8.240 nan 0.000 0.443 198 A N 2.429 125.306 122.820 0.095 0.000 2.320 198 A HA 0.747 5.067 4.320 0.000 0.000 0.287 198 A C 0.711 178.248 177.584 -0.078 0.000 1.181 198 A CA -0.391 51.529 52.037 -0.195 0.000 0.831 198 A CB 0.128 18.972 19.000 -0.261 0.000 1.102 198 A HN 0.963 nan 8.150 nan 0.000 0.513 199 G N 0.938 109.567 108.800 -0.286 0.000 2.509 199 G HA2 0.395 4.355 3.960 0.000 0.000 0.328 199 G HA3 0.395 4.355 3.960 0.000 0.000 0.328 199 G C 0.712 175.376 174.900 -0.392 0.000 1.194 199 G CA -0.186 44.540 45.100 -0.623 0.000 0.967 199 G HN 0.781 nan 8.290 nan 0.000 0.488 200 N N -0.552 117.814 118.700 -0.557 0.000 2.430 200 N HA -0.176 4.564 4.740 0.000 0.000 0.186 200 N C 0.941 176.098 175.510 -0.588 0.000 1.032 200 N CA 1.070 53.606 53.050 -0.856 0.000 0.893 200 N CB -0.274 37.663 38.487 -0.917 0.000 0.957 200 N HN 0.600 nan 8.380 nan 0.000 0.442 201 H N -0.203 118.612 119.070 -0.424 0.000 2.547 201 H HA 0.137 4.693 4.556 0.000 0.000 0.266 201 H C 0.527 175.676 175.328 -0.297 0.000 0.988 201 H CA 0.429 56.222 56.048 -0.426 0.000 1.147 201 H CB 0.589 29.923 29.762 -0.712 0.000 1.365 201 H HN 0.339 nan 8.280 nan 0.000 0.589 202 E N -0.116 119.974 120.200 -0.184 0.000 2.481 202 E HA 0.106 4.456 4.350 0.000 0.000 0.198 202 E C 1.878 178.356 176.600 -0.203 0.000 1.027 202 E CA -0.132 56.234 56.400 -0.057 0.000 0.900 202 E CB 0.406 29.933 29.700 -0.287 0.000 0.993 202 E HN 0.404 nan 8.360 nan 0.000 0.482 203 I N 0.845 121.131 120.570 -0.473 0.000 2.252 203 I HA -0.204 3.966 4.170 0.000 0.000 0.245 203 I C 0.163 176.042 176.117 -0.396 0.000 1.102 203 I CA 0.676 61.467 61.300 -0.849 0.000 1.385 203 I CB -0.106 37.500 38.000 -0.657 0.000 1.064 203 I HN 0.061 nan 8.210 nan 0.000 0.414 204 D N 0.803 121.141 120.400 -0.104 0.000 2.704 204 D HA -0.259 4.381 4.640 0.000 0.000 0.232 204 D C -0.523 175.901 176.300 0.208 0.000 1.183 204 D CA 0.778 54.880 54.000 0.170 0.000 0.647 204 D CB -1.149 39.704 40.800 0.088 0.000 1.013 204 D HN 0.362 nan 8.370 nan 0.000 0.415 205 Y N 0.323 120.615 120.300 -0.014 0.000 2.383 205 Y HA 0.439 4.989 4.550 0.000 0.000 0.344 205 Y C -0.217 175.607 175.900 -0.126 0.000 0.986 205 Y CA -0.935 57.107 58.100 -0.097 0.000 1.175 205 Y CB 0.926 39.304 38.460 -0.137 0.000 1.152 205 Y HN 0.132 nan 8.280 nan 0.000 0.511 206 A N 8.770 131.218 122.820 -0.620 0.000 2.984 206 A HA 0.427 4.747 4.320 0.000 0.000 0.320 206 A C -2.504 174.546 177.584 -0.890 0.000 1.142 206 A CA -1.326 50.289 52.037 -0.703 0.000 0.772 206 A CB 0.614 19.200 19.000 -0.689 0.000 1.195 206 A HN 0.607 nan 8.150 nan 0.000 0.459 207 P HA -0.177 nan 4.420 nan 0.000 0.216 207 P C 1.090 178.034 177.300 -0.592 0.000 1.150 207 P CA 1.620 63.968 63.100 -1.254 0.000 0.837 207 P CB 0.156 31.281 31.700 -0.959 0.000 0.786 208 D N 0.506 120.646 120.400 -0.433 0.000 2.190 208 D HA -0.181 4.459 4.640 0.000 0.000 0.200 208 D C 1.436 177.559 176.300 -0.295 0.000 0.992 208 D CA 1.268 55.103 54.000 -0.275 0.000 0.854 208 D CB -0.760 39.904 40.800 -0.227 0.000 0.936 208 D HN 0.339 nan 8.370 nan 0.000 0.462 209 I N -4.619 115.698 120.570 -0.422 0.000 3.762 209 I HA 0.517 4.687 4.170 0.000 0.000 0.333 209 I C 0.937 176.859 176.117 -0.325 0.000 1.566 209 I CA -0.191 60.830 61.300 -0.465 0.000 1.129 209 I CB 0.423 37.910 38.000 -0.856 0.000 1.218 209 I HN -0.001 nan 8.210 nan 0.000 0.456 210 G N 1.649 110.280 108.800 -0.280 0.000 2.221 210 G HA2 -0.227 3.733 3.960 0.000 0.000 0.265 210 G HA3 -0.227 3.733 3.960 0.000 0.000 0.265 210 G C -0.186 174.606 174.900 -0.179 0.000 1.041 210 G CA 0.071 45.101 45.100 -0.117 0.000 0.807 210 G HN 0.567 nan 8.290 nan 0.000 0.502 211 E N -0.495 119.426 120.200 -0.467 0.000 2.256 211 E HA 0.445 4.795 4.350 0.000 0.000 0.243 211 E C 0.131 176.505 176.600 -0.376 0.000 0.925 211 E CA -0.711 55.465 56.400 -0.372 0.000 0.748 211 E CB 0.520 29.845 29.700 -0.624 0.000 1.206 211 E HN 0.449 nan 8.360 nan 0.000 0.428 212 Y N 0.140 120.409 120.300 -0.053 0.000 2.509 212 Y HA 0.032 4.582 4.550 0.000 0.000 0.270 212 Y C 0.827 176.868 175.900 0.235 0.000 1.103 212 Y CA 0.181 58.353 58.100 0.120 0.000 1.278 212 Y CB 0.726 39.249 38.460 0.106 0.000 1.087 212 Y HN 0.125 nan 8.280 nan 0.000 0.542 213 Q N 2.634 122.591 119.800 0.261 0.000 2.296 213 Q HA 0.252 4.592 4.340 0.000 0.000 0.257 213 Q C -2.410 173.685 176.000 0.158 0.000 0.942 213 Q CA -2.327 53.592 55.803 0.195 0.000 0.939 213 Q CB 0.685 29.513 28.738 0.151 0.000 1.198 213 Q HN 0.157 nan 8.270 nan 0.000 0.429 214 P HA 0.194 nan 4.420 nan 0.000 0.276 214 P C -0.482 176.822 177.300 0.006 0.000 1.252 214 P CA -0.397 62.642 63.100 -0.103 0.000 0.802 214 P CB 0.605 32.072 31.700 -0.388 0.000 1.035 215 F N -2.451 117.533 119.950 0.057 0.000 3.034 215 F HA -0.231 4.296 4.527 0.000 0.000 0.286 215 F C 1.653 177.421 175.800 -0.054 0.000 0.804 215 F CA 0.363 58.381 58.000 0.030 0.000 1.161 215 F CB -2.735 36.303 39.000 0.065 0.000 1.317 215 F HN -0.042 nan 8.300 nan 0.000 0.453 216 V N -0.283 119.653 119.914 0.037 0.000 2.261 216 V HA -0.227 3.893 4.120 0.000 0.000 0.246 216 V C 0.186 176.007 176.094 -0.455 0.000 1.047 216 V CA 2.753 64.993 62.300 -0.100 0.000 1.015 216 V CB -1.154 30.700 31.823 0.053 0.000 0.642 216 V HN 0.176 nan 8.190 nan 0.000 0.446 217 P HA -0.166 nan 4.420 nan 0.000 0.214 217 P C 1.759 178.496 177.300 -0.939 0.000 1.162 217 P CA 1.419 63.892 63.100 -1.045 0.000 0.879 217 P CB -0.162 30.994 31.700 -0.908 0.000 0.786 218 F N 0.204 119.669 119.950 -0.809 0.000 2.095 218 F HA -0.194 4.333 4.527 0.000 0.000 0.298 218 F C 2.087 177.651 175.800 -0.393 0.000 1.104 218 F CA 1.860 59.490 58.000 -0.616 0.000 1.232 218 F CB -1.249 37.586 39.000 -0.275 0.000 0.987 218 F HN -0.147 nan 8.300 nan 0.000 0.475 219 T N 0.707 115.045 114.554 -0.359 0.000 2.833 219 T HA -0.166 4.184 4.350 0.000 0.000 0.269 219 T C 1.792 176.206 174.700 -0.477 0.000 1.054 219 T CA 1.503 63.350 62.100 -0.423 0.000 1.135 219 T CB -0.317 68.447 68.868 -0.173 0.000 0.869 219 T HN 0.335 nan 8.240 nan 0.000 0.466 220 N N 0.451 118.845 118.700 -0.510 0.000 2.333 220 N HA 0.072 4.812 4.740 0.000 0.000 0.178 220 N C 2.036 177.342 175.510 -0.340 0.000 1.018 220 N CA 0.660 53.463 53.050 -0.411 0.000 0.882 220 N CB 0.091 38.262 38.487 -0.527 0.000 0.984 220 N HN 0.388 nan 8.380 nan 0.000 0.434 221 R N -0.580 119.590 120.500 -0.551 0.000 2.112 221 R HA 0.055 4.395 4.340 0.000 0.000 0.216 221 R C 0.116 175.877 176.300 -0.898 0.000 1.080 221 R CA 0.735 56.456 56.100 -0.631 0.000 0.996 221 R CB 0.147 29.953 30.300 -0.823 0.000 0.902 221 R HN 0.142 nan 8.270 nan 0.000 0.449 222 Y N 2.020 121.876 120.300 -0.740 0.000 2.842 222 Y HA 0.308 4.858 4.550 0.000 0.000 0.334 222 Y C -2.088 173.370 175.900 -0.737 0.000 1.019 222 Y CA -3.210 54.403 58.100 -0.812 0.000 1.258 222 Y CB 0.605 38.209 38.460 -1.427 0.000 1.106 222 Y HN -0.004 nan 8.280 nan 0.000 0.545 223 P HA 0.125 nan 4.420 nan 0.000 0.271 223 P C -0.107 177.057 177.300 -0.227 0.000 1.233 223 P CA -0.005 62.823 63.100 -0.452 0.000 0.789 223 P CB 1.617 32.943 31.700 -0.624 0.000 0.951 224 T N 0.940 115.356 114.554 -0.230 0.000 2.906 224 T HA 0.445 4.795 4.350 0.000 0.000 0.295 224 T C -2.427 172.059 174.700 -0.357 0.000 1.061 224 T CA -1.675 60.231 62.100 -0.322 0.000 1.000 224 T CB 1.628 70.216 68.868 -0.467 0.000 1.103 224 T HN 0.304 nan 8.240 nan 0.000 0.486 225 P HA 0.157 nan 4.420 nan 0.000 0.220 225 P C 0.860 178.007 177.300 -0.255 0.000 1.793 225 P CA -0.198 62.724 63.100 -0.296 0.000 0.917 225 P CB -0.488 31.135 31.700 -0.129 0.000 1.755 226 H N 1.243 120.119 119.070 -0.323 0.000 2.357 226 H HA -0.128 4.429 4.556 0.000 0.000 0.301 226 H C 0.813 176.072 175.328 -0.114 0.000 1.082 226 H CA 1.312 57.233 56.048 -0.210 0.000 1.342 226 H CB -0.781 28.768 29.762 -0.356 0.000 1.389 226 H HN 0.127 nan 8.280 nan 0.000 0.511 227 E N 2.398 122.260 120.200 -0.565 0.000 2.085 227 E HA -0.102 4.248 4.350 0.000 0.000 0.194 227 E C 2.459 178.991 176.600 -0.114 0.000 0.994 227 E CA 1.391 57.627 56.400 -0.274 0.000 0.801 227 E CB -0.802 28.695 29.700 -0.337 0.000 0.743 227 E HN 0.616 nan 8.360 nan 0.000 0.453 228 A N 0.428 123.182 122.820 -0.110 0.000 2.172 228 A HA -0.078 4.242 4.320 0.000 0.000 0.216 228 A C 2.233 179.781 177.584 -0.060 0.000 1.154 228 A CA 1.545 53.553 52.037 -0.047 0.000 0.701 228 A CB -0.463 18.544 19.000 0.012 0.000 0.789 228 A HN 0.235 nan 8.150 nan 0.000 0.465 229 S N -2.163 113.577 115.700 0.067 0.000 2.503 229 S HA 0.359 4.829 4.470 0.000 0.000 0.215 229 S C 1.296 176.089 174.600 0.321 0.000 1.003 229 S CA 1.271 59.598 58.200 0.211 0.000 0.910 229 S CB -0.071 63.443 63.200 0.522 0.000 0.790 229 S HN 1.696 nan 8.310 nan 0.000 0.514 230 G N 0.849 109.785 108.800 0.227 0.000 2.144 230 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 230 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 230 G C 0.053 175.179 174.900 0.377 0.000 0.988 230 G CA 0.353 45.629 45.100 0.294 0.000 0.659 230 G HN 0.903 nan 8.290 nan 0.000 0.522 231 S N -0.330 115.452 115.700 0.137 0.000 2.489 231 S HA 0.628 5.098 4.470 0.000 0.000 0.291 231 S C 1.332 175.922 174.600 -0.016 0.000 1.151 231 S CA 0.746 58.856 58.200 -0.151 0.000 1.082 231 S CB 1.504 64.234 63.200 -0.784 0.000 1.019 231 S HN 1.370 nan 8.310 nan 0.000 0.492 232 G N 2.330 111.092 108.800 -0.063 0.000 3.233 232 G HA2 0.201 4.161 3.960 0.000 0.000 0.227 232 G HA3 0.201 4.161 3.960 0.000 0.000 0.227 232 G C -0.121 174.537 174.900 -0.404 0.000 1.175 232 G CA -0.198 44.863 45.100 -0.065 0.000 0.781 232 G HN 0.710 nan 8.290 nan 0.000 0.542 233 D N -0.602 119.246 120.400 -0.921 0.000 2.879 233 D HA 0.235 4.875 4.640 0.000 0.000 0.236 233 D C -1.964 173.431 176.300 -1.509 0.000 1.171 233 D CA -1.507 51.713 54.000 -1.299 0.000 0.868 233 D CB 3.332 43.064 40.800 -1.780 0.000 1.598 233 D HN -0.139 nan 8.370 nan 0.000 0.497 234 P HA -0.003 nan 4.420 nan 0.000 0.226 234 P C 1.545 178.629 177.300 -0.360 0.000 1.153 234 P CA 0.368 62.996 63.100 -0.786 0.000 0.777 234 P CB 0.611 32.001 31.700 -0.517 0.000 0.794 235 L N -2.015 118.954 121.223 -0.424 0.000 2.395 235 L HA 0.040 4.380 4.340 0.000 0.000 0.218 235 L C 0.846 177.810 176.870 0.157 0.000 1.130 235 L CA 0.397 55.175 54.840 -0.104 0.000 0.826 235 L CB -0.606 41.331 42.059 -0.202 0.000 0.941 235 L HN 0.121 nan 8.230 nan 0.000 0.451 236 W N -0.142 121.125 121.300 -0.054 0.000 2.957 236 W HA 0.588 5.249 4.660 0.000 0.000 0.336 236 W C -0.947 175.337 176.519 -0.392 0.000 1.087 236 W CA -1.397 55.841 57.345 -0.178 0.000 1.235 236 W CB 0.098 29.436 29.460 -0.202 0.000 1.399 236 W HN 0.019 nan 8.180 nan 0.000 0.480 237 Y N 0.348 120.458 120.300 -0.317 0.000 2.852 237 Y HA 0.864 5.414 4.550 0.000 0.000 0.350 237 Y C -1.556 174.532 175.900 0.313 0.000 1.272 237 Y CA -2.065 55.841 58.100 -0.324 0.000 1.086 237 Y CB 0.277 38.688 38.460 -0.081 0.000 1.408 237 Y HN 1.105 nan 8.280 nan 0.000 0.447 238 A N 1.192 124.382 122.820 0.616 0.000 2.515 238 A HA 0.899 5.219 4.320 0.000 0.000 0.298 238 A C -1.322 176.540 177.584 0.462 0.000 1.059 238 A CA -0.417 51.932 52.037 0.521 0.000 0.698 238 A CB 1.378 20.813 19.000 0.725 0.000 1.289 238 A HN 1.395 nan 8.150 nan 0.000 0.404 239 I N -2.120 118.543 120.570 0.154 0.000 3.074 239 I HA 0.752 4.922 4.170 0.000 0.000 0.310 239 I C -0.963 174.947 176.117 -0.345 0.000 1.153 239 I CA -1.097 60.185 61.300 -0.030 0.000 0.993 239 I CB 2.400 40.469 38.000 0.115 0.000 1.237 239 I HN 0.462 nan 8.210 nan 0.000 0.443 240 K N 2.275 122.410 120.400 -0.442 0.000 2.292 240 K HA 0.646 4.966 4.320 0.000 0.000 0.257 240 K C -1.061 175.448 176.600 -0.151 0.000 0.940 240 K CA -0.722 55.330 56.287 -0.393 0.000 0.811 240 K CB 2.339 34.518 32.500 -0.535 0.000 1.120 240 K HN 0.572 nan 8.250 nan 0.000 0.428 241 R N 2.346 122.809 120.500 -0.062 0.000 2.510 241 R HA 0.506 4.846 4.340 0.000 0.000 0.287 241 R C -0.366 175.876 176.300 -0.097 0.000 1.084 241 R CA 0.381 56.439 56.100 -0.071 0.000 0.934 241 R CB 1.236 31.521 30.300 -0.025 0.000 1.201 241 R HN 0.815 nan 8.270 nan 0.000 0.431 242 A N 2.230 124.953 122.820 -0.163 0.000 5.295 242 A HA -0.350 3.970 4.320 0.000 0.000 0.313 242 A C 0.792 178.391 177.584 0.025 0.000 1.912 242 A CA 1.659 53.634 52.037 -0.103 0.000 0.714 242 A CB -2.183 16.713 19.000 -0.173 0.000 1.319 242 A HN 1.192 nan 8.150 nan 0.000 0.375 243 S N 0.373 116.163 115.700 0.149 0.000 2.577 243 S HA 0.616 5.086 4.470 0.000 0.000 0.219 243 S C 0.506 175.309 174.600 0.338 0.000 0.962 243 S CA 1.040 59.383 58.200 0.238 0.000 0.921 243 S CB -0.307 63.101 63.200 0.347 0.000 0.789 243 S HN 2.223 nan 8.310 nan 0.000 0.497 244 A N 1.285 124.294 122.820 0.315 0.000 2.325 244 A HA 0.699 5.019 4.320 0.000 0.000 0.333 244 A C -0.838 176.857 177.584 0.185 0.000 1.155 244 A CA -0.680 51.562 52.037 0.341 0.000 0.814 244 A CB 0.644 19.894 19.000 0.416 0.000 1.206 244 A HN 0.621 nan 8.150 nan 0.000 0.482 245 H N 1.442 120.559 119.070 0.078 0.000 2.638 245 H HA 0.611 5.167 4.556 0.000 0.000 0.317 245 H C -1.109 174.210 175.328 -0.015 0.000 1.006 245 H CA -0.496 55.546 56.048 -0.009 0.000 1.222 245 H CB 0.567 30.307 29.762 -0.036 0.000 1.419 245 H HN 0.543 nan 8.280 nan 0.000 0.489 246 I N 7.064 127.701 120.570 0.110 0.000 2.339 246 I HA 0.243 4.413 4.170 0.000 0.000 0.290 246 I C -0.392 175.790 176.117 0.109 0.000 0.994 246 I CA -0.542 60.790 61.300 0.054 0.000 1.191 246 I CB 1.554 39.521 38.000 -0.054 0.000 1.343 246 I HN 0.511 nan 8.210 nan 0.000 0.458 247 I N 6.840 127.461 120.570 0.084 0.000 2.362 247 I HA 0.326 4.496 4.170 0.000 0.000 0.289 247 I C -0.502 175.617 176.117 0.004 0.000 0.994 247 I CA -0.787 60.599 61.300 0.144 0.000 1.158 247 I CB 1.882 39.998 38.000 0.194 0.000 1.315 247 I HN 0.204 nan 8.210 nan 0.000 0.451 248 V N 7.647 127.496 119.914 -0.108 0.000 2.370 248 V HA 0.426 4.546 4.120 0.000 0.000 0.283 248 V C 0.168 176.247 176.094 -0.024 0.000 1.023 248 V CA -0.423 61.767 62.300 -0.183 0.000 0.857 248 V CB 1.469 32.960 31.823 -0.553 0.000 0.985 248 V HN 0.504 nan 8.190 nan 0.000 0.443 249 L N 3.076 124.313 121.223 0.023 0.000 2.334 249 L HA 0.610 4.950 4.340 0.000 0.000 0.270 249 L C 0.319 177.260 176.870 0.119 0.000 1.018 249 L CA -0.392 54.488 54.840 0.066 0.000 0.811 249 L CB 2.048 44.073 42.059 -0.057 0.000 1.271 249 L HN 0.590 nan 8.230 nan 0.000 0.443 250 S N -0.491 115.313 115.700 0.173 0.000 2.520 250 S HA 0.202 4.672 4.470 0.000 0.000 0.324 250 S C 0.805 175.476 174.600 0.119 0.000 1.069 250 S CA -0.593 57.714 58.200 0.178 0.000 1.121 250 S CB 1.126 64.503 63.200 0.294 0.000 0.971 250 S HN 0.633 nan 8.310 nan 0.000 0.463 251 S N 3.714 119.398 115.700 -0.026 0.000 2.383 251 S HA -0.082 4.388 4.470 0.000 0.000 0.229 251 S C 0.525 174.885 174.600 -0.400 0.000 1.030 251 S CA 1.350 59.369 58.200 -0.302 0.000 1.002 251 S CB -0.296 62.527 63.200 -0.627 0.000 0.829 251 S HN 0.896 nan 8.310 nan 0.000 0.467 252 Y N 1.320 121.740 120.300 0.200 0.000 2.571 252 Y HA 0.394 4.944 4.550 0.000 0.000 0.275 252 Y C 0.741 176.767 175.900 0.210 0.000 1.179 252 Y CA -0.456 57.761 58.100 0.195 0.000 1.242 252 Y CB 0.158 38.746 38.460 0.214 0.000 1.126 252 Y HN 0.031 nan 8.280 nan 0.000 0.524 253 S N -0.468 115.387 115.700 0.258 0.000 2.681 253 S HA 0.586 5.056 4.470 0.000 0.000 0.299 253 S C 0.522 175.147 174.600 0.043 0.000 1.113 253 S CA -0.769 57.563 58.200 0.220 0.000 1.013 253 S CB 1.259 64.659 63.200 0.334 0.000 1.076 253 S HN 0.417 nan 8.310 nan 0.000 0.534 254 G N 0.331 109.109 108.800 -0.037 0.000 2.432 254 G HA2 0.375 4.335 3.960 0.000 0.000 0.239 254 G HA3 0.375 4.335 3.960 0.000 0.000 0.239 254 G C -0.204 174.579 174.900 -0.195 0.000 1.291 254 G CA -0.134 44.828 45.100 -0.229 0.000 0.863 254 G HN 0.692 nan 8.290 nan 0.000 0.560 255 F N 0.294 120.146 119.950 -0.163 0.000 2.960 255 F HA 0.314 4.841 4.527 0.000 0.000 0.345 255 F C 0.409 176.092 175.800 -0.194 0.000 1.147 255 F CA -0.950 56.934 58.000 -0.194 0.000 1.099 255 F CB -1.049 37.735 39.000 -0.360 0.000 1.219 255 F HN 0.442 nan 8.300 nan 0.000 0.525 256 V N -0.286 119.554 119.914 -0.124 0.000 3.264 256 V HA 0.291 4.411 4.120 0.000 0.000 0.304 256 V C 0.907 176.751 176.094 -0.416 0.000 1.086 256 V CA -1.314 60.891 62.300 -0.158 0.000 1.090 256 V CB 0.696 32.393 31.823 -0.211 0.000 1.112 256 V HN 0.385 nan 8.190 nan 0.000 0.472 257 K N 0.848 120.750 120.400 -0.830 0.000 2.527 257 K HA 0.015 4.336 4.320 0.000 0.000 0.278 257 K C -0.246 175.869 176.600 -0.809 0.000 0.981 257 K CA 0.919 56.228 56.287 -1.631 0.000 1.009 257 K CB -0.344 31.425 32.500 -1.218 0.000 0.895 257 K HN 0.877 nan 8.250 nan 0.000 0.493 258 Y N -0.741 119.298 120.300 -0.436 0.000 4.766 258 Y HA -0.368 4.182 4.550 0.000 0.000 0.289 258 Y C 0.551 176.437 175.900 -0.023 0.000 0.965 258 Y CA 0.728 58.763 58.100 -0.109 0.000 1.738 258 Y CB -1.953 36.445 38.460 -0.104 0.000 1.062 258 Y HN 0.695 nan 8.280 nan 0.000 0.440 259 S N 1.174 116.916 115.700 0.071 0.000 2.592 259 S HA 0.304 4.774 4.470 0.000 0.000 0.271 259 S C -1.458 173.219 174.600 0.129 0.000 1.326 259 S CA -0.678 57.569 58.200 0.078 0.000 1.024 259 S CB 1.769 64.968 63.200 -0.002 0.000 0.921 259 S HN -0.087 nan 8.310 nan 0.000 0.527 260 P HA -0.191 nan 4.420 nan 0.000 0.215 260 P C 1.684 179.018 177.300 0.058 0.000 1.157 260 P CA 1.386 64.609 63.100 0.206 0.000 0.874 260 P CB 0.017 31.933 31.700 0.359 0.000 0.790 261 Q N -1.787 117.720 119.800 -0.490 0.000 2.084 261 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 261 Q C 2.177 178.104 176.000 -0.121 0.000 0.978 261 Q CA 1.362 56.554 55.803 -1.019 0.000 0.844 261 Q CB -0.611 27.310 28.738 -1.361 0.000 0.898 261 Q HN 0.197 nan 8.270 nan 0.000 0.426 262 Y N 1.068 121.349 120.300 -0.031 0.000 2.145 262 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 262 Y C 1.930 177.877 175.900 0.079 0.000 1.145 262 Y CA 1.829 60.016 58.100 0.145 0.000 1.148 262 Y CB 0.050 38.573 38.460 0.105 0.000 0.981 262 Y HN -0.031 nan 8.280 nan 0.000 0.507 263 K N -1.038 119.548 120.400 0.311 0.000 2.057 263 K HA -0.251 4.069 4.320 0.000 0.000 0.207 263 K C 1.953 178.603 176.600 0.082 0.000 1.049 263 K CA 1.750 58.153 56.287 0.193 0.000 0.931 263 K CB -0.726 31.914 32.500 0.234 0.000 0.714 263 K HN 0.518 nan 8.250 nan 0.000 0.440 264 W N 1.152 122.482 121.300 0.049 0.000 2.355 264 W HA -0.247 4.413 4.660 0.000 0.000 0.309 264 W C 1.903 178.425 176.519 0.004 0.000 1.206 264 W CA 1.276 58.675 57.345 0.091 0.000 1.284 264 W CB -0.522 29.099 29.460 0.269 0.000 1.145 264 W HN 0.020 nan 8.180 nan 0.000 0.502 265 F N 2.054 121.832 119.950 -0.287 0.000 2.095 265 F HA -0.252 4.276 4.527 0.000 0.000 0.298 265 F C 2.702 178.034 175.800 -0.780 0.000 1.104 265 F CA 3.097 60.716 58.000 -0.635 0.000 1.232 265 F CB -1.116 37.559 39.000 -0.542 0.000 0.987 265 F HN -0.028 nan 8.300 nan 0.000 0.475 266 T N -2.464 111.547 114.554 -0.905 0.000 2.746 266 T HA -0.171 4.179 4.350 0.000 0.000 0.267 266 T C 2.201 176.491 174.700 -0.684 0.000 1.039 266 T CA 1.579 63.110 62.100 -0.947 0.000 1.142 266 T CB -1.058 67.397 68.868 -0.688 0.000 0.866 266 T HN 0.266 nan 8.240 nan 0.000 0.444 267 S N 1.527 116.915 115.700 -0.521 0.000 2.368 267 S HA -0.106 4.364 4.470 0.000 0.000 0.225 267 S C 2.077 176.371 174.600 -0.510 0.000 1.030 267 S CA 1.436 59.397 58.200 -0.398 0.000 0.999 267 S CB -0.480 62.550 63.200 -0.282 0.000 0.844 267 S HN 0.604 nan 8.310 nan 0.000 0.459 268 E N 1.577 121.307 120.200 -0.783 0.000 2.110 268 E HA -0.066 4.284 4.350 0.000 0.000 0.193 268 E C 1.833 178.032 176.600 -0.668 0.000 0.988 268 E CA 0.963 56.918 56.400 -0.741 0.000 0.804 268 E CB -0.460 28.535 29.700 -1.175 0.000 0.745 268 E HN 0.468 nan 8.360 nan 0.000 0.458 269 L N 0.283 120.954 121.223 -0.920 0.000 2.083 269 L HA -0.167 4.173 4.340 0.000 0.000 0.209 269 L C 2.214 178.637 176.870 -0.745 0.000 1.083 269 L CA 1.576 55.780 54.840 -1.061 0.000 0.752 269 L CB -0.391 40.695 42.059 -1.622 0.000 0.899 269 L HN 0.210 nan 8.230 nan 0.000 0.433 270 E N -0.141 119.771 120.200 -0.480 0.000 2.347 270 E HA -0.176 4.174 4.350 0.000 0.000 0.196 270 E C 1.866 178.389 176.600 -0.127 0.000 1.008 270 E CA 0.589 56.884 56.400 -0.174 0.000 0.852 270 E CB 0.116 29.759 29.700 -0.095 0.000 0.783 270 E HN 0.419 nan 8.360 nan 0.000 0.505 271 K N 0.510 120.808 120.400 -0.170 0.000 2.365 271 K HA 0.055 4.375 4.320 0.000 0.000 0.197 271 K C 0.323 176.915 176.600 -0.013 0.000 1.042 271 K CA -0.032 56.233 56.287 -0.037 0.000 0.987 271 K CB 0.523 33.048 32.500 0.043 0.000 0.779 271 K HN -0.090 nan 8.250 nan 0.000 0.484 272 V N 2.841 122.629 119.914 -0.209 0.000 2.673 272 V HA -0.055 4.065 4.120 0.000 0.000 0.303 272 V C 0.095 176.118 176.094 -0.119 0.000 1.046 272 V CA 0.016 62.137 62.300 -0.298 0.000 1.126 272 V CB 0.610 32.138 31.823 -0.491 0.000 0.934 272 V HN 0.267 nan 8.190 nan 0.000 0.487 273 N N 4.104 122.772 118.700 -0.053 0.000 2.540 273 N HA 0.299 5.039 4.740 0.000 0.000 0.275 273 N C 0.739 176.184 175.510 -0.109 0.000 1.053 273 N CA -0.641 52.369 53.050 -0.067 0.000 0.876 273 N CB 1.300 39.794 38.487 0.011 0.000 1.284 273 N HN 0.421 nan 8.380 nan 0.000 0.518 274 R N 1.214 121.531 120.500 -0.305 0.000 2.280 274 R HA 0.078 4.418 4.340 0.000 0.000 0.207 274 R C 0.853 177.130 176.300 -0.038 0.000 1.043 274 R CA 0.417 56.297 56.100 -0.367 0.000 1.006 274 R CB -0.080 29.557 30.300 -1.104 0.000 0.885 274 R HN 0.414 nan 8.270 nan 0.000 0.467 275 S N 0.563 116.272 115.700 0.016 0.000 2.496 275 S HA -0.040 4.430 4.470 0.000 0.000 0.224 275 S C 1.659 176.334 174.600 0.126 0.000 0.996 275 S CA 0.567 58.921 58.200 0.258 0.000 0.927 275 S CB 0.332 63.665 63.200 0.223 0.000 0.774 275 S HN 0.409 nan 8.310 nan 0.000 0.524 276 E N 1.029 121.268 120.200 0.065 0.000 2.175 276 E HA 0.002 4.352 4.350 0.000 0.000 0.195 276 E C -0.033 176.594 176.600 0.045 0.000 0.934 276 E CA 0.718 57.144 56.400 0.043 0.000 0.870 276 E CB 0.513 30.237 29.700 0.040 0.000 0.838 276 E HN 0.433 nan 8.360 nan 0.000 0.474 277 T N -0.875 113.715 114.554 0.060 0.000 3.064 277 T HA 0.359 4.709 4.350 0.000 0.000 0.367 277 T C -2.522 172.220 174.700 0.070 0.000 1.202 277 T CA -1.978 60.179 62.100 0.096 0.000 1.133 277 T CB 1.547 70.490 68.868 0.125 0.000 1.074 277 T HN -0.165 nan 8.240 nan 0.000 0.519 278 P HA -0.035 nan 4.420 nan 0.000 0.215 278 P C -0.242 176.887 177.300 -0.284 0.000 1.153 278 P CA 0.805 63.830 63.100 -0.125 0.000 0.853 278 P CB -0.003 31.537 31.700 -0.268 0.000 0.788 279 W N 0.422 121.837 121.300 0.193 0.000 2.416 279 W HA 0.333 4.993 4.660 0.000 0.000 0.318 279 W C -0.090 176.505 176.519 0.125 0.000 1.150 279 W CA -0.684 56.785 57.345 0.206 0.000 1.392 279 W CB -0.201 29.456 29.460 0.329 0.000 1.311 279 W HN -0.140 nan 8.180 nan 0.000 0.436 280 L N 6.437 127.774 121.223 0.190 0.000 2.261 280 L HA 0.507 4.847 4.340 0.000 0.000 0.289 280 L C -0.532 176.338 176.870 0.000 0.000 1.059 280 L CA -0.720 54.153 54.840 0.055 0.000 0.816 280 L CB -0.239 41.786 42.059 -0.057 0.000 1.191 280 L HN 0.290 nan 8.230 nan 0.000 0.431 281 I N 5.325 125.882 120.570 -0.022 0.000 2.441 281 I HA 0.496 4.666 4.170 0.000 0.000 0.295 281 I C -0.680 175.329 176.117 -0.181 0.000 0.994 281 I CA -0.944 60.269 61.300 -0.145 0.000 1.144 281 I CB 2.040 39.972 38.000 -0.114 0.000 1.314 281 I HN 0.197 nan 8.210 nan 0.000 0.445 282 V N 6.696 126.432 119.914 -0.298 0.000 2.604 282 V HA 0.511 4.631 4.120 0.000 0.000 0.305 282 V C -0.314 175.678 176.094 -0.170 0.000 1.043 282 V CA -0.578 61.553 62.300 -0.280 0.000 0.888 282 V CB 2.317 33.804 31.823 -0.560 0.000 0.995 282 V HN 0.450 nan 8.190 nan 0.000 0.429 283 L N 5.596 126.771 121.223 -0.081 0.000 2.362 283 L HA 0.892 5.232 4.340 0.000 0.000 0.275 283 L C -0.951 175.930 176.870 0.018 0.000 0.998 283 L CA -0.844 53.996 54.840 -0.000 0.000 0.820 283 L CB 1.926 43.996 42.059 0.018 0.000 1.270 283 L HN 0.519 nan 8.230 nan 0.000 0.415 284 V N -2.040 117.904 119.914 0.050 0.000 3.048 284 V HA 0.306 4.426 4.120 0.000 0.000 0.303 284 V C 0.247 176.391 176.094 0.083 0.000 1.214 284 V CA -0.780 61.557 62.300 0.061 0.000 0.984 284 V CB 1.722 33.569 31.823 0.040 0.000 1.054 284 V HN 0.736 nan 8.190 nan 0.000 0.430 285 H N 3.069 122.134 119.070 -0.009 0.000 2.299 285 H HA 0.364 4.920 4.556 0.000 0.000 0.302 285 H C 1.125 176.428 175.328 -0.041 0.000 1.078 285 H CA 1.995 58.044 56.048 0.002 0.000 1.323 285 H CB 0.174 29.965 29.762 0.049 0.000 1.381 285 H HN 1.063 nan 8.280 nan 0.000 0.498 286 A N 2.583 125.281 122.820 -0.202 0.000 2.302 286 A HA 0.313 4.633 4.320 0.000 0.000 0.295 286 A C -2.294 175.211 177.584 -0.132 0.000 1.235 286 A CA -1.408 50.466 52.037 -0.271 0.000 0.876 286 A CB -0.054 18.737 19.000 -0.349 0.000 1.133 286 A HN 0.368 nan 8.150 nan 0.000 0.533 287 P HA 0.087 nan 4.420 nan 0.000 0.271 287 P C 0.574 177.819 177.300 -0.093 0.000 1.216 287 P CA -0.105 62.985 63.100 -0.016 0.000 0.771 287 P CB 0.861 32.578 31.700 0.028 0.000 0.864 288 L N 1.531 122.690 121.223 -0.107 0.000 2.313 288 L HA 0.028 4.368 4.340 0.000 0.000 0.214 288 L C 0.414 176.910 176.870 -0.624 0.000 1.119 288 L CA 1.254 55.897 54.840 -0.329 0.000 0.809 288 L CB -0.504 41.400 42.059 -0.259 0.000 0.933 288 L HN 0.363 nan 8.230 nan 0.000 0.449 289 Y N 0.422 120.487 120.300 -0.390 0.000 2.338 289 Y HA 0.397 4.947 4.550 0.000 0.000 0.333 289 Y C -0.123 175.727 175.900 -0.083 0.000 0.968 289 Y CA -0.816 57.060 58.100 -0.374 0.000 1.123 289 Y CB 1.479 39.608 38.460 -0.552 0.000 1.165 289 Y HN -0.034 nan 8.280 nan 0.000 0.452 290 N N 0.815 119.600 118.700 0.141 0.000 2.493 290 N HA 0.159 4.899 4.740 0.000 0.000 0.279 290 N C -0.792 174.971 175.510 0.421 0.000 1.082 290 N CA -0.187 53.026 53.050 0.273 0.000 0.963 290 N CB 1.528 40.131 38.487 0.193 0.000 1.627 290 N HN 0.543 nan 8.380 nan 0.000 0.499 291 S N 1.909 117.845 115.700 0.393 0.000 2.602 291 S HA 0.226 4.696 4.470 0.000 0.000 0.240 291 S C -0.368 174.255 174.600 0.038 0.000 0.992 291 S CA -0.422 57.931 58.200 0.256 0.000 0.971 291 S CB -0.377 62.839 63.200 0.027 0.000 0.855 291 S HN 0.474 nan 8.310 nan 0.000 0.481 292 Y N 1.675 122.027 120.300 0.086 0.000 2.316 292 Y HA 0.458 5.008 4.550 0.000 0.000 0.324 292 Y C 1.781 177.675 175.900 -0.010 0.000 1.267 292 Y CA -0.605 57.497 58.100 0.003 0.000 1.311 292 Y CB 0.637 39.102 38.460 0.009 0.000 1.267 292 Y HN 0.098 nan 8.280 nan 0.000 0.516 293 E N 1.893 122.136 120.200 0.071 0.000 2.031 293 E HA -0.046 4.304 4.350 0.000 0.000 0.193 293 E C 0.360 176.985 176.600 0.042 0.000 0.994 293 E CA 1.029 57.419 56.400 -0.018 0.000 0.800 293 E CB -0.317 29.355 29.700 -0.047 0.000 0.752 293 E HN 0.669 nan 8.360 nan 0.000 0.447 294 A N 0.871 123.692 122.820 0.001 0.000 2.567 294 A HA -0.050 4.270 4.320 0.000 0.000 0.240 294 A C -0.361 177.154 177.584 -0.115 0.000 1.053 294 A CA 0.629 52.547 52.037 -0.199 0.000 0.755 294 A CB -0.423 18.404 19.000 -0.288 0.000 0.978 294 A HN 0.575 nan 8.150 nan 0.000 0.507 295 H N -0.762 118.332 119.070 0.041 0.000 2.971 295 H HA -0.226 4.330 4.556 0.000 0.000 0.281 295 H C -0.085 175.318 175.328 0.126 0.000 1.131 295 H CA 1.407 57.501 56.048 0.076 0.000 1.166 295 H CB -2.311 27.472 29.762 0.034 0.000 1.311 295 H HN 0.780 nan 8.280 nan 0.000 0.349 296 Y N 1.928 122.277 120.300 0.081 0.000 2.881 296 Y HA -0.096 4.454 4.550 0.000 0.000 0.335 296 Y C 1.673 177.595 175.900 0.037 0.000 1.263 296 Y CA 1.472 59.607 58.100 0.058 0.000 1.572 296 Y CB 0.090 38.567 38.460 0.028 0.000 1.237 296 Y HN 0.369 nan 8.280 nan 0.000 0.568 297 M N 2.462 121.715 119.600 -0.579 0.000 2.875 297 M HA -0.417 4.063 4.480 0.000 0.000 0.178 297 M C 1.127 177.291 176.300 -0.226 0.000 0.644 297 M CA 1.517 56.507 55.300 -0.517 0.000 0.665 297 M CB -1.096 31.141 32.600 -0.604 0.000 2.406 297 M HN 0.779 nan 8.290 nan 0.000 0.333 298 E N -0.005 120.146 120.200 -0.082 0.000 2.265 298 E HA -0.079 4.271 4.350 0.000 0.000 0.196 298 E C 1.934 178.482 176.600 -0.087 0.000 0.996 298 E CA 1.176 57.569 56.400 -0.010 0.000 0.832 298 E CB -0.037 29.741 29.700 0.131 0.000 0.756 298 E HN 0.754 nan 8.360 nan 0.000 0.491 299 G N 0.275 108.983 108.800 -0.153 0.000 3.088 299 G HA2 -0.106 3.854 3.960 0.000 0.000 0.212 299 G HA3 -0.106 3.854 3.960 0.000 0.000 0.212 299 G C 1.073 175.812 174.900 -0.269 0.000 1.173 299 G CA -0.209 44.762 45.100 -0.215 0.000 0.779 299 G HN 0.036 nan 8.290 nan 0.000 0.540 300 E N 1.367 121.414 120.200 -0.255 0.000 2.085 300 E HA -0.138 4.212 4.350 0.000 0.000 0.194 300 E C 2.826 179.304 176.600 -0.203 0.000 0.994 300 E CA 1.085 57.325 56.400 -0.266 0.000 0.801 300 E CB -0.354 29.199 29.700 -0.245 0.000 0.743 300 E HN 0.369 nan 8.360 nan 0.000 0.453 301 A N 1.403 124.149 122.820 -0.124 0.000 1.865 301 A HA -0.196 4.125 4.320 0.000 0.000 0.217 301 A C 2.263 179.788 177.584 -0.097 0.000 1.191 301 A CA 2.014 54.036 52.037 -0.024 0.000 0.623 301 A CB -0.616 18.452 19.000 0.113 0.000 0.826 301 A HN 0.297 nan 8.150 nan 0.000 0.444 302 M N -1.081 118.304 119.600 -0.359 0.000 2.229 302 M HA -0.130 4.350 4.480 0.000 0.000 0.264 302 M C 2.284 178.237 176.300 -0.578 0.000 1.063 302 M CA 1.861 56.607 55.300 -0.924 0.000 1.114 302 M CB -0.152 31.782 32.600 -1.111 0.000 1.387 302 M HN 0.483 nan 8.290 nan 0.000 0.420 303 R N 0.228 120.493 120.500 -0.392 0.000 2.091 303 R HA -0.148 4.192 4.340 0.000 0.000 0.238 303 R C 2.032 178.192 176.300 -0.234 0.000 1.136 303 R CA 1.641 57.546 56.100 -0.324 0.000 0.959 303 R CB -0.413 29.666 30.300 -0.369 0.000 0.856 303 R HN 0.513 nan 8.270 nan 0.000 0.437 304 A N 1.107 123.809 122.820 -0.196 0.000 1.908 304 A HA -0.159 4.161 4.320 0.000 0.000 0.218 304 A C 2.003 179.553 177.584 -0.056 0.000 1.181 304 A CA 1.448 53.425 52.037 -0.100 0.000 0.627 304 A CB -0.317 18.642 19.000 -0.068 0.000 0.818 304 A HN 0.304 nan 8.150 nan 0.000 0.445 305 I N -2.251 118.251 120.570 -0.114 0.000 2.494 305 I HA 0.010 4.180 4.170 0.000 0.000 0.250 305 I C 1.996 178.223 176.117 0.183 0.000 1.112 305 I CA 0.964 62.262 61.300 -0.003 0.000 1.438 305 I CB -1.435 36.494 38.000 -0.118 0.000 1.111 305 I HN 0.226 nan 8.210 nan 0.000 0.431 306 F N 1.372 121.212 119.950 -0.184 0.000 2.387 306 F HA 0.061 4.588 4.527 0.000 0.000 0.294 306 F C 2.529 178.024 175.800 -0.509 0.000 1.093 306 F CA 0.261 58.052 58.000 -0.348 0.000 1.420 306 F CB -0.956 37.575 39.000 -0.781 0.000 1.086 306 F HN 0.189 nan 8.300 nan 0.000 0.531 307 E N 0.973 121.012 120.200 -0.268 0.000 2.070 307 E HA -0.225 4.125 4.350 0.000 0.000 0.197 307 E C -0.704 175.934 176.600 0.063 0.000 1.004 307 E CA 1.674 57.981 56.400 -0.155 0.000 0.805 307 E CB -0.938 28.745 29.700 -0.029 0.000 0.744 307 E HN 0.152 nan 8.360 nan 0.000 0.451 308 P HA -0.179 nan 4.420 nan 0.000 0.216 308 P C 0.512 177.862 177.300 0.083 0.000 1.150 308 P CA 1.445 64.570 63.100 0.042 0.000 0.843 308 P CB -0.152 31.520 31.700 -0.047 0.000 0.787 309 Y N -2.726 117.699 120.300 0.209 0.000 2.220 309 Y HA -0.109 4.442 4.550 0.000 0.000 0.291 309 Y C 2.253 178.441 175.900 0.481 0.000 1.129 309 Y CA 0.853 59.160 58.100 0.346 0.000 1.161 309 Y CB -0.978 37.662 38.460 0.299 0.000 0.997 309 Y HN -0.143 nan 8.280 nan 0.000 0.522 310 F N -0.622 119.551 119.950 0.372 0.000 2.120 310 F HA -0.242 4.286 4.527 0.000 0.000 0.300 310 F C 2.292 178.190 175.800 0.164 0.000 1.095 310 F CA 0.916 59.051 58.000 0.225 0.000 1.249 310 F CB -1.356 37.754 39.000 0.183 0.000 0.995 310 F HN -0.127 nan 8.300 nan 0.000 0.480 311 V N -1.462 118.675 119.914 0.371 0.000 2.407 311 V HA -0.271 3.849 4.120 0.000 0.000 0.245 311 V C 2.065 178.253 176.094 0.157 0.000 1.041 311 V CA 1.393 63.821 62.300 0.213 0.000 1.040 311 V CB -1.031 30.896 31.823 0.174 0.000 0.671 311 V HN 0.273 nan 8.190 nan 0.000 0.455 312 Y N 0.050 120.380 120.300 0.050 0.000 2.224 312 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 312 Y C 2.068 177.860 175.900 -0.180 0.000 1.146 312 Y CA 1.515 59.556 58.100 -0.098 0.000 1.182 312 Y CB -0.219 38.125 38.460 -0.192 0.000 0.983 312 Y HN 0.330 nan 8.280 nan 0.000 0.524 313 Y N 0.448 120.731 120.300 -0.028 0.000 2.466 313 Y HA 0.171 4.721 4.550 0.000 0.000 0.272 313 Y C 0.463 176.300 175.900 -0.105 0.000 1.169 313 Y CA -0.050 57.976 58.100 -0.125 0.000 1.285 313 Y CB -0.074 38.354 38.460 -0.054 0.000 1.078 313 Y HN -0.091 nan 8.280 nan 0.000 0.523 314 K N -0.076 120.345 120.400 0.035 0.000 3.244 314 K HA -0.160 4.160 4.320 0.000 0.000 0.270 314 K C -0.497 176.094 176.600 -0.015 0.000 1.016 314 K CA 0.128 56.414 56.287 -0.001 0.000 0.754 314 K CB -2.012 30.461 32.500 -0.045 0.000 1.326 314 K HN 0.003 nan 8.250 nan 0.000 0.465 315 V N 1.588 121.485 119.914 -0.029 0.000 2.720 315 V HA -0.142 3.978 4.120 0.000 0.000 0.307 315 V C 1.801 177.806 176.094 -0.149 0.000 1.071 315 V CA 0.615 62.827 62.300 -0.146 0.000 1.199 315 V CB 0.735 32.352 31.823 -0.344 0.000 0.900 315 V HN 0.385 nan 8.190 nan 0.000 0.494 316 D N 2.569 122.911 120.400 -0.097 0.000 2.123 316 D HA 0.125 4.765 4.640 0.000 0.000 0.200 316 D C 0.439 176.645 176.300 -0.157 0.000 0.976 316 D CA 1.501 55.498 54.000 -0.004 0.000 0.831 316 D CB 0.682 41.650 40.800 0.280 0.000 0.974 316 D HN 0.498 nan 8.370 nan 0.000 0.469 317 I N -0.078 120.277 120.570 -0.359 0.000 2.841 317 I HA 0.175 4.346 4.170 0.000 0.000 0.298 317 I C -1.935 173.655 176.117 -0.878 0.000 1.304 317 I CA -0.632 60.263 61.300 -0.675 0.000 1.019 317 I CB 2.563 40.067 38.000 -0.827 0.000 1.282 317 I HN -0.398 nan 8.210 nan 0.000 0.432 318 V N 6.566 125.901 119.914 -0.965 0.000 2.487 318 V HA 0.492 4.612 4.120 0.000 0.000 0.298 318 V C -0.981 174.700 176.094 -0.688 0.000 1.028 318 V CA -0.395 61.456 62.300 -0.749 0.000 0.860 318 V CB 1.540 33.027 31.823 -0.560 0.000 0.991 318 V HN 0.416 nan 8.190 nan 0.000 0.427 319 F N 2.253 122.068 119.950 -0.224 0.000 2.436 319 F HA 0.767 5.294 4.527 0.000 0.000 0.340 319 F C 0.704 176.456 175.800 -0.079 0.000 1.113 319 F CA -0.119 57.787 58.000 -0.157 0.000 1.022 319 F CB 2.086 40.977 39.000 -0.183 0.000 1.128 319 F HN 0.428 nan 8.300 nan 0.000 0.466 320 S N 0.296 116.079 115.700 0.138 0.000 2.697 320 S HA 0.866 5.336 4.470 0.000 0.000 0.289 320 S C 0.111 174.730 174.600 0.030 0.000 1.149 320 S CA -0.413 57.824 58.200 0.060 0.000 0.850 320 S CB 2.000 65.219 63.200 0.032 0.000 1.151 320 S HN 0.833 nan 8.310 nan 0.000 0.491 321 G N -0.635 108.122 108.800 -0.072 0.000 3.359 321 G HA2 0.456 4.416 3.960 0.000 0.000 0.187 321 G HA3 0.456 4.416 3.960 0.000 0.000 0.187 321 G C 0.185 174.988 174.900 -0.161 0.000 1.294 321 G CA 0.863 45.924 45.100 -0.064 0.000 0.769 321 G HN 0.842 nan 8.290 nan 0.000 0.733 322 H N -1.896 116.905 119.070 -0.450 0.000 5.017 322 H HA -0.221 4.335 4.556 0.000 0.000 0.071 322 H C 0.541 175.768 175.328 -0.168 0.000 0.562 322 H CA 1.682 57.489 56.048 -0.401 0.000 1.051 322 H CB -1.228 28.148 29.762 -0.643 0.000 0.480 322 H HN 0.365 nan 8.280 nan 0.000 0.749 323 V N 2.484 122.331 119.914 -0.111 0.000 2.408 323 V HA 0.150 4.270 4.120 0.000 0.000 0.267 323 V C 0.499 176.514 176.094 -0.131 0.000 1.047 323 V CA 0.278 62.466 62.300 -0.187 0.000 0.937 323 V CB 0.834 32.534 31.823 -0.205 0.000 0.999 323 V HN 0.474 nan 8.190 nan 0.000 0.472 324 H N 3.823 122.860 119.070 -0.056 0.000 3.563 324 H HA 0.384 4.940 4.556 0.000 0.000 0.219 324 H C 0.617 175.884 175.328 -0.103 0.000 1.771 324 H CA 0.053 56.095 56.048 -0.010 0.000 1.458 324 H CB 0.013 29.807 29.762 0.053 0.000 1.796 324 H HN 0.838 nan 8.280 nan 0.000 0.652 325 S N 0.061 115.732 115.700 -0.048 0.000 2.654 325 S HA 0.149 4.619 4.470 0.000 0.000 0.267 325 S C -1.720 172.854 174.600 -0.044 0.000 1.151 325 S CA -1.169 56.973 58.200 -0.097 0.000 0.873 325 S CB 1.215 64.194 63.200 -0.369 0.000 1.181 325 S HN 0.283 nan 8.310 nan 0.000 0.489 326 Y N 1.351 121.557 120.300 -0.158 0.000 2.468 326 Y HA 0.813 5.363 4.550 0.000 0.000 0.342 326 Y C -0.470 175.396 175.900 -0.057 0.000 1.021 326 Y CA -0.425 57.512 58.100 -0.271 0.000 1.079 326 Y CB 1.750 39.633 38.460 -0.962 0.000 1.226 326 Y HN 1.102 nan 8.280 nan 0.000 0.460 327 E N 4.612 124.220 120.200 -0.986 0.000 2.378 327 E HA 0.371 4.721 4.350 0.000 0.000 0.283 327 E C -2.043 174.146 176.600 -0.685 0.000 0.979 327 E CA -0.924 55.088 56.400 -0.647 0.000 0.795 327 E CB 1.513 31.214 29.700 0.002 0.000 1.221 327 E HN 0.784 nan 8.360 nan 0.000 0.428 328 R N 2.554 122.814 120.500 -0.400 0.000 2.538 328 R HA 0.469 4.809 4.340 0.000 0.000 0.292 328 R C -1.075 175.214 176.300 -0.018 0.000 1.008 328 R CA -0.331 55.662 56.100 -0.178 0.000 0.896 328 R CB 1.622 31.881 30.300 -0.068 0.000 1.187 328 R HN 0.641 nan 8.270 nan 0.000 0.440 329 S N 2.383 118.094 115.700 0.018 0.000 2.730 329 S HA 0.443 4.913 4.470 0.000 0.000 0.284 329 S C -0.212 174.413 174.600 0.041 0.000 1.153 329 S CA -0.861 57.379 58.200 0.067 0.000 0.995 329 S CB 1.558 64.799 63.200 0.068 0.000 1.058 329 S HN 0.619 nan 8.310 nan 0.000 0.552 330 E N 0.356 120.583 120.200 0.045 0.000 2.280 330 E HA 0.289 4.639 4.350 0.000 0.000 0.264 330 E C -0.428 176.175 176.600 0.005 0.000 1.064 330 E CA -0.563 55.858 56.400 0.035 0.000 0.900 330 E CB 0.636 30.364 29.700 0.046 0.000 1.123 330 E HN 0.546 nan 8.360 nan 0.000 0.418 331 R N 0.765 121.268 120.500 0.006 0.000 2.357 331 R HA 0.212 4.552 4.340 0.000 0.000 0.330 331 R C -0.088 176.209 176.300 -0.006 0.000 1.102 331 R CA -0.032 56.063 56.100 -0.007 0.000 0.974 331 R CB 0.208 30.508 30.300 -0.000 0.000 1.002 331 R HN 0.120 nan 8.270 nan 0.000 0.463 332 V N 1.792 121.683 119.914 -0.039 0.000 3.141 332 V HA 0.715 4.835 4.120 0.000 0.000 0.312 332 V C -1.045 175.036 176.094 -0.021 0.000 1.157 332 V CA -0.436 61.832 62.300 -0.053 0.000 1.041 332 V CB 2.650 34.406 31.823 -0.113 0.000 1.071 332 V HN 0.869 nan 8.190 nan 0.000 0.441 333 S N 2.229 117.953 115.700 0.041 0.000 2.579 333 S HA 0.590 5.060 4.470 0.000 0.000 0.272 333 S C -1.137 173.531 174.600 0.114 0.000 1.141 333 S CA -0.645 57.626 58.200 0.117 0.000 0.843 333 S CB 1.912 65.177 63.200 0.109 0.000 1.122 333 S HN 0.843 nan 8.310 nan 0.000 0.468 334 N N 1.036 119.804 118.700 0.114 0.000 2.664 334 N HA 0.228 4.968 4.740 0.000 0.000 0.287 334 N C -0.130 175.404 175.510 0.039 0.000 1.869 334 N CA -0.067 53.015 53.050 0.052 0.000 0.832 334 N CB 0.948 39.433 38.487 -0.004 0.000 1.293 334 N HN 0.869 nan 8.380 nan 0.000 0.498 335 V N -1.697 118.251 119.914 0.057 0.000 3.214 335 V HA 0.590 4.710 4.120 0.000 0.000 0.330 335 V C 1.228 177.354 176.094 0.054 0.000 1.403 335 V CA 0.456 62.787 62.300 0.051 0.000 1.143 335 V CB 0.221 32.072 31.823 0.046 0.000 1.098 335 V HN 0.221 nan 8.190 nan 0.000 0.463 336 A N -0.753 122.109 122.820 0.071 0.000 2.195 336 A HA 0.289 4.609 4.320 0.000 0.000 0.210 336 A C 0.849 178.494 177.584 0.101 0.000 1.165 336 A CA -0.066 52.010 52.037 0.065 0.000 0.806 336 A CB -0.324 18.710 19.000 0.057 0.000 0.847 336 A HN 0.621 nan 8.150 nan 0.000 0.482 337 Y N 2.552 122.839 120.300 -0.021 0.000 2.610 337 Y HA 0.195 4.745 4.550 0.000 0.000 0.332 337 Y C 0.674 176.558 175.900 -0.027 0.000 1.201 337 Y CA 0.296 58.381 58.100 -0.025 0.000 1.465 337 Y CB 0.539 38.980 38.460 -0.032 0.000 1.283 337 Y HN 0.476 nan 8.280 nan 0.000 0.563 338 N N 5.317 123.680 118.700 -0.561 0.000 2.301 338 N HA 0.078 4.818 4.740 0.000 0.000 0.247 338 N C 0.224 175.328 175.510 -0.677 0.000 1.347 338 N CA 0.432 53.188 53.050 -0.490 0.000 0.844 338 N CB -0.067 38.284 38.487 -0.227 0.000 1.332 338 N HN 0.679 nan 8.380 nan 0.000 0.494 339 I N -1.620 118.099 120.570 -1.420 0.000 4.724 339 I HA -0.417 3.753 4.170 0.000 0.000 0.043 339 I C 1.569 177.500 176.117 -0.310 0.000 0.628 339 I CA 1.574 62.373 61.300 -0.834 0.000 0.705 339 I CB -1.882 35.903 38.000 -0.359 0.000 0.661 339 I HN 0.109 nan 8.210 nan 0.000 0.155 340 V N 2.731 122.514 119.914 -0.219 0.000 2.332 340 V HA -0.253 3.867 4.120 0.000 0.000 0.248 340 V C 2.138 178.199 176.094 -0.054 0.000 1.055 340 V CA 2.852 65.092 62.300 -0.100 0.000 1.038 340 V CB -1.154 30.616 31.823 -0.087 0.000 0.651 340 V HN 0.767 nan 8.190 nan 0.000 0.450 341 N N 1.141 119.801 118.700 -0.067 0.000 2.494 341 N HA 0.058 4.798 4.740 0.000 0.000 0.182 341 N C 1.165 176.711 175.510 0.061 0.000 1.076 341 N CA 0.724 53.771 53.050 -0.005 0.000 0.908 341 N CB -0.114 38.368 38.487 -0.009 0.000 0.967 341 N HN 0.437 nan 8.380 nan 0.000 0.449 342 A N 0.379 123.275 122.820 0.126 0.000 2.829 342 A HA -0.256 4.064 4.320 0.000 0.000 0.267 342 A C -0.096 177.612 177.584 0.206 0.000 1.370 342 A CA 1.024 53.197 52.037 0.226 0.000 0.900 342 A CB -2.200 16.869 19.000 0.114 0.000 1.044 342 A HN 0.553 nan 8.150 nan 0.000 0.691 343 K N 0.283 120.825 120.400 0.238 0.000 2.171 343 K HA 0.334 4.654 4.320 0.000 0.000 0.274 343 K C 0.639 177.327 176.600 0.146 0.000 1.110 343 K CA 0.360 56.739 56.287 0.153 0.000 0.952 343 K CB -0.201 32.368 32.500 0.114 0.000 1.309 343 K HN 0.876 nan 8.250 nan 0.000 0.414 344 C N -0.220 119.086 119.300 0.011 0.000 2.859 344 C HA 0.258 4.718 4.460 0.000 0.000 0.256 344 C C 0.161 175.102 174.990 -0.083 0.000 1.660 344 C CA -0.844 58.090 59.018 -0.140 0.000 1.755 344 C CB -0.914 26.601 27.740 -0.375 0.000 3.127 344 C HN 0.380 nan 8.230 nan 0.000 0.494 345 T N 4.593 119.138 114.554 -0.014 0.000 2.779 345 T HA 0.516 4.866 4.350 0.000 0.000 0.280 345 T C -2.610 172.115 174.700 0.042 0.000 0.987 345 T CA -0.494 61.616 62.100 0.017 0.000 0.966 345 T CB 1.619 70.507 68.868 0.032 0.000 0.933 345 T HN 0.280 nan 8.240 nan 0.000 0.442 346 P HA 0.245 nan 4.420 nan 0.000 0.267 346 P C -0.886 176.469 177.300 0.092 0.000 1.205 346 P CA -0.174 62.983 63.100 0.096 0.000 0.765 346 P CB 0.657 32.447 31.700 0.149 0.000 0.828 347 V N 2.255 122.209 119.914 0.068 0.000 2.769 347 V HA 0.251 4.371 4.120 0.000 0.000 0.312 347 V C 0.704 176.825 176.094 0.045 0.000 1.061 347 V CA -0.846 61.487 62.300 0.056 0.000 0.931 347 V CB 1.908 33.758 31.823 0.045 0.000 1.010 347 V HN 0.664 nan 8.190 nan 0.000 0.433 348 S N 2.505 118.229 115.700 0.040 0.000 2.593 348 S HA 0.028 4.498 4.470 0.000 0.000 0.300 348 S C -0.440 174.177 174.600 0.027 0.000 1.267 348 S CA 0.414 58.633 58.200 0.032 0.000 1.065 348 S CB -0.231 62.987 63.200 0.030 0.000 0.807 348 S HN 0.863 nan 8.310 nan 0.000 0.499 349 D N 2.889 123.303 120.400 0.023 0.000 2.470 349 D HA 0.185 4.825 4.640 0.000 0.000 0.233 349 D C 0.280 176.590 176.300 0.015 0.000 1.372 349 D CA -0.431 53.583 54.000 0.022 0.000 0.994 349 D CB 1.103 41.924 40.800 0.035 0.000 1.377 349 D HN 0.538 nan 8.370 nan 0.000 0.586 350 E N 1.095 121.299 120.200 0.008 0.000 2.472 350 E HA -0.073 4.277 4.350 0.000 0.000 0.200 350 E C 1.126 177.720 176.600 -0.009 0.000 1.046 350 E CA 0.308 56.709 56.400 0.001 0.000 0.871 350 E CB 0.282 29.980 29.700 -0.003 0.000 0.806 350 E HN 0.284 nan 8.360 nan 0.000 0.533 351 S N -0.476 115.220 115.700 -0.007 0.000 2.556 351 S HA 0.260 4.730 4.470 0.000 0.000 0.216 351 S C 0.601 175.205 174.600 0.007 0.000 0.970 351 S CA 0.057 58.248 58.200 -0.016 0.000 0.912 351 S CB 0.195 63.383 63.200 -0.020 0.000 0.790 351 S HN 0.216 nan 8.310 nan 0.000 0.504 352 A N 2.819 125.650 122.820 0.018 0.000 2.295 352 A HA 0.755 5.075 4.320 0.000 0.000 0.318 352 A C -2.512 175.043 177.584 -0.048 0.000 1.134 352 A CA -1.824 50.233 52.037 0.032 0.000 0.827 352 A CB 0.554 19.602 19.000 0.079 0.000 1.136 352 A HN 0.367 nan 8.150 nan 0.000 0.493 353 P HA 0.317 nan 4.420 nan 0.000 0.277 353 P C -0.611 176.447 177.300 -0.402 0.000 1.271 353 P CA -0.298 62.609 63.100 -0.322 0.000 0.795 353 P CB 0.819 32.210 31.700 -0.514 0.000 1.101 354 V N 1.173 120.851 119.914 -0.393 0.000 2.509 354 V HA 0.157 4.277 4.120 0.000 0.000 0.284 354 V C -0.284 175.511 176.094 -0.497 0.000 1.047 354 V CA -0.157 61.957 62.300 -0.309 0.000 0.952 354 V CB -0.124 31.567 31.823 -0.219 0.000 0.988 354 V HN 0.353 nan 8.190 nan 0.000 0.469 355 Y N 4.963 125.121 120.300 -0.237 0.000 2.335 355 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 355 Y C 0.194 175.964 175.900 -0.216 0.000 0.987 355 Y CA -0.742 57.232 58.100 -0.210 0.000 1.140 355 Y CB 1.126 39.531 38.460 -0.091 0.000 1.173 355 Y HN 0.320 nan 8.280 nan 0.000 0.486 356 I N 3.136 123.624 120.570 -0.136 0.000 2.404 356 I HA 0.302 4.472 4.170 0.000 0.000 0.293 356 I C -0.163 175.980 176.117 0.044 0.000 0.992 356 I CA -0.716 60.527 61.300 -0.096 0.000 1.149 356 I CB 1.756 39.677 38.000 -0.132 0.000 1.315 356 I HN 0.528 nan 8.210 nan 0.000 0.446 357 T N 7.426 121.994 114.554 0.023 0.000 2.809 357 T HA 0.588 4.938 4.350 0.000 0.000 0.296 357 T C 0.468 175.254 174.700 0.143 0.000 1.015 357 T CA -0.197 61.932 62.100 0.049 0.000 0.954 357 T CB 0.553 69.413 68.868 -0.014 0.000 0.950 357 T HN 0.473 nan 8.240 nan 0.000 0.450 358 I N 0.304 120.988 120.570 0.189 0.000 2.944 358 I HA 0.436 4.606 4.170 0.000 0.000 0.334 358 I C 1.143 177.374 176.117 0.190 0.000 1.420 358 I CA -0.934 60.523 61.300 0.263 0.000 0.856 358 I CB 0.501 38.678 38.000 0.296 0.000 2.091 358 I HN 0.641 nan 8.210 nan 0.000 0.571 359 G N 1.613 110.510 108.800 0.161 0.000 3.562 359 G HA2 0.067 4.027 3.960 0.000 0.000 0.279 359 G HA3 0.067 4.027 3.960 0.000 0.000 0.279 359 G C 0.286 175.357 174.900 0.285 0.000 1.314 359 G CA -0.119 45.104 45.100 0.205 0.000 1.189 359 G HN 0.627 nan 8.290 nan 0.000 0.562 360 D N -0.476 120.101 120.400 0.295 0.000 2.738 360 D HA 0.099 4.739 4.640 0.000 0.000 0.246 360 D C 1.588 178.146 176.300 0.430 0.000 1.270 360 D CA -0.266 53.957 54.000 0.372 0.000 0.833 360 D CB 0.217 41.249 40.800 0.387 0.000 1.040 360 D HN 0.115 nan 8.370 nan 0.000 0.487 361 G N 0.434 109.422 108.800 0.314 0.000 2.498 361 G HA2 0.128 4.088 3.960 0.000 0.000 0.219 361 G HA3 0.128 4.088 3.960 0.000 0.000 0.219 361 G C 1.276 176.266 174.900 0.151 0.000 1.119 361 G CA 0.345 45.612 45.100 0.279 0.000 0.766 361 G HN 0.778 nan 8.290 nan 0.000 0.552 362 G N -0.346 108.498 108.800 0.074 0.000 2.148 362 G HA2 -0.221 3.739 3.960 0.000 0.000 0.157 362 G HA3 -0.221 3.739 3.960 0.000 0.000 0.157 362 G C 0.149 174.829 174.900 -0.367 0.000 1.012 362 G CA 0.117 44.984 45.100 -0.389 0.000 0.677 362 G HN 1.007 nan 8.290 nan 0.000 0.506 363 N N 0.263 118.731 118.700 -0.387 0.000 2.307 363 N HA 0.328 5.068 4.740 0.000 0.000 0.230 363 N C 1.729 176.939 175.510 -0.500 0.000 1.297 363 N CA 0.799 53.451 53.050 -0.663 0.000 0.884 363 N CB 0.511 38.017 38.487 -1.634 0.000 1.115 363 N HN 0.558 nan 8.380 nan 0.000 0.436 364 S N -0.378 115.066 115.700 -0.428 0.000 2.420 364 S HA -0.278 4.192 4.470 0.000 0.000 0.237 364 S C 1.164 175.670 174.600 -0.157 0.000 1.023 364 S CA 1.356 59.416 58.200 -0.232 0.000 0.991 364 S CB -0.738 62.362 63.200 -0.167 0.000 0.792 364 S HN 0.730 nan 8.310 nan 0.000 0.488 365 E N 1.538 121.622 120.200 -0.192 0.000 2.265 365 E HA 0.235 4.585 4.350 0.000 0.000 0.196 365 E C 1.330 177.951 176.600 0.035 0.000 0.996 365 E CA 0.250 56.636 56.400 -0.023 0.000 0.832 365 E CB -0.529 29.244 29.700 0.122 0.000 0.756 365 E HN 0.743 nan 8.360 nan 0.000 0.491 366 G N 0.655 109.456 108.800 0.001 0.000 2.660 366 G HA2 -0.257 3.704 3.960 0.000 0.000 0.215 366 G HA3 -0.257 3.704 3.960 0.000 0.000 0.215 366 G C -0.556 174.460 174.900 0.194 0.000 1.345 366 G CA -0.714 44.483 45.100 0.162 0.000 0.877 366 G HN 0.096 nan 8.290 nan 0.000 0.549 367 L N 0.571 121.865 121.223 0.120 0.000 2.371 367 L HA 0.571 4.911 4.340 0.000 0.000 0.272 367 L C 1.212 178.123 176.870 0.069 0.000 1.124 367 L CA -0.136 54.709 54.840 0.008 0.000 0.816 367 L CB 1.458 43.405 42.059 -0.187 0.000 1.129 367 L HN 1.111 nan 8.230 nan 0.000 0.448 368 A N 2.275 125.129 122.820 0.057 0.000 2.774 368 A HA 0.362 4.682 4.320 0.000 0.000 0.326 368 A C 0.862 178.514 177.584 0.113 0.000 1.478 368 A CA -0.372 51.686 52.037 0.034 0.000 1.099 368 A CB 0.330 19.276 19.000 -0.090 0.000 1.148 368 A HN 0.826 nan 8.150 nan 0.000 0.519 369 S N 0.930 116.690 115.700 0.099 0.000 2.371 369 S HA -0.051 4.419 4.470 0.000 0.000 0.221 369 S C 1.027 175.685 174.600 0.098 0.000 1.036 369 S CA 0.570 58.834 58.200 0.107 0.000 0.965 369 S CB -0.141 63.086 63.200 0.045 0.000 0.845 369 S HN 0.877 nan 8.310 nan 0.000 0.475 370 E N 1.520 121.755 120.200 0.059 0.000 2.366 370 E HA 0.145 4.495 4.350 0.000 0.000 0.266 370 E C -0.651 175.935 176.600 -0.023 0.000 1.015 370 E CA 0.143 56.543 56.400 -0.001 0.000 0.906 370 E CB 0.285 29.973 29.700 -0.020 0.000 0.979 370 E HN 0.274 nan 8.360 nan 0.000 0.443 371 M N 2.605 122.119 119.600 -0.144 0.000 2.664 371 M HA 0.306 4.786 4.480 0.000 0.000 0.314 371 M C 0.161 176.314 176.300 -0.246 0.000 1.200 371 M CA -1.124 54.005 55.300 -0.286 0.000 0.916 371 M CB 1.803 34.121 32.600 -0.470 0.000 1.717 371 M HN 0.477 nan 8.290 nan 0.000 0.470 372 T N -0.604 113.779 114.554 -0.286 0.000 2.856 372 T HA 0.382 4.732 4.350 0.000 0.000 0.306 372 T C -0.386 174.172 174.700 -0.236 0.000 1.062 372 T CA -0.391 61.534 62.100 -0.292 0.000 1.083 372 T CB 1.007 69.642 68.868 -0.389 0.000 0.984 372 T HN 0.649 nan 8.240 nan 0.000 0.542 373 Q N 1.118 120.801 119.800 -0.194 0.000 2.359 373 Q HA 0.602 4.942 4.340 0.000 0.000 0.274 373 Q C -2.235 173.686 176.000 -0.131 0.000 1.074 373 Q CA -1.481 54.227 55.803 -0.159 0.000 0.810 373 Q CB 1.698 30.357 28.738 -0.132 0.000 1.342 373 Q HN 0.793 nan 8.270 nan 0.000 0.427 374 P HA 0.192 nan 4.420 nan 0.000 0.302 374 P C -1.054 176.145 177.300 -0.168 0.000 1.307 374 P CA -0.720 62.302 63.100 -0.131 0.000 0.754 374 P CB 0.568 32.207 31.700 -0.103 0.000 1.298 375 Q N 1.160 120.852 119.800 -0.180 0.000 2.255 375 Q HA 0.116 4.456 4.340 0.000 0.000 0.280 375 Q C -1.743 174.106 176.000 -0.251 0.000 1.068 375 Q CA -1.370 54.296 55.803 -0.228 0.000 0.911 375 Q CB 0.071 28.681 28.738 -0.214 0.000 1.157 375 Q HN 0.217 nan 8.270 nan 0.000 0.380 376 P HA -0.058 nan 4.420 nan 0.000 0.269 376 P C 0.180 177.227 177.300 -0.422 0.000 1.209 376 P CA 0.103 62.934 63.100 -0.449 0.000 0.776 376 P CB 1.117 32.326 31.700 -0.818 0.000 0.876 377 S N 2.042 117.605 115.700 -0.227 0.000 2.440 377 S HA -0.246 4.224 4.470 0.000 0.000 0.238 377 S C 1.784 176.342 174.600 -0.070 0.000 1.010 377 S CA 1.127 59.260 58.200 -0.112 0.000 0.972 377 S CB -1.499 61.686 63.200 -0.026 0.000 0.774 377 S HN 0.622 nan 8.310 nan 0.000 0.501 378 Y N 1.730 122.033 120.300 0.004 0.000 2.571 378 Y HA 0.442 4.992 4.550 0.000 0.000 0.294 378 Y C 0.988 176.871 175.900 -0.028 0.000 1.141 378 Y CA -0.216 57.873 58.100 -0.018 0.000 1.308 378 Y CB -0.895 37.565 38.460 -0.001 0.000 1.002 378 Y HN 0.267 nan 8.280 nan 0.000 0.551 379 S N 0.362 115.951 115.700 -0.184 0.000 2.438 379 S HA 0.676 5.146 4.470 0.000 0.000 0.293 379 S C 0.890 175.462 174.600 -0.047 0.000 1.141 379 S CA -0.145 58.006 58.200 -0.082 0.000 1.080 379 S CB 1.134 64.195 63.200 -0.232 0.000 0.978 379 S HN 0.546 nan 8.310 nan 0.000 0.479 380 A N 4.540 127.379 122.820 0.031 0.000 1.997 380 A HA 0.475 4.795 4.320 0.000 0.000 0.212 380 A C 0.119 177.799 177.584 0.160 0.000 1.178 380 A CA 0.198 52.285 52.037 0.084 0.000 0.698 380 A CB 0.066 19.139 19.000 0.120 0.000 0.842 380 A HN 0.811 nan 8.150 nan 0.000 0.458 381 F N -0.187 119.730 119.950 -0.055 0.000 2.622 381 F HA 0.568 5.095 4.527 0.000 0.000 0.318 381 F C -1.435 174.265 175.800 -0.167 0.000 1.135 381 F CA -0.966 57.006 58.000 -0.046 0.000 1.015 381 F CB 1.374 40.415 39.000 0.068 0.000 1.275 381 F HN 0.172 nan 8.300 nan 0.000 0.457 382 R N 3.829 124.124 120.500 -0.341 0.000 2.510 382 R HA 0.640 4.981 4.340 0.000 0.000 0.287 382 R C -1.786 174.400 176.300 -0.191 0.000 1.084 382 R CA -0.953 55.033 56.100 -0.190 0.000 0.934 382 R CB 2.181 32.312 30.300 -0.280 0.000 1.201 382 R HN 0.638 nan 8.270 nan 0.000 0.431 383 E N 2.304 122.556 120.200 0.086 0.000 2.321 383 E HA 0.552 4.903 4.350 0.000 0.000 0.278 383 E C -1.408 175.366 176.600 0.290 0.000 0.902 383 E CA -1.044 55.461 56.400 0.176 0.000 0.758 383 E CB 2.178 32.095 29.700 0.361 0.000 1.213 383 E HN 0.772 nan 8.360 nan 0.000 0.426 384 A N 2.892 125.868 122.820 0.260 0.000 2.506 384 A HA 0.575 4.895 4.320 0.000 0.000 0.320 384 A C -0.825 176.838 177.584 0.132 0.000 1.424 384 A CA -0.146 52.004 52.037 0.189 0.000 1.044 384 A CB 0.251 19.342 19.000 0.151 0.000 1.140 384 A HN 0.341 nan 8.150 nan 0.000 0.538 385 S N 0.733 116.565 115.700 0.221 0.000 2.533 385 S HA 0.595 5.065 4.470 0.000 0.000 0.271 385 S C -0.778 173.946 174.600 0.205 0.000 1.143 385 S CA -0.562 57.728 58.200 0.151 0.000 0.891 385 S CB 0.582 63.997 63.200 0.357 0.000 1.105 385 S HN 0.446 nan 8.310 nan 0.000 0.468 386 F N 1.856 121.939 119.950 0.223 0.000 2.496 386 F HA 0.639 5.166 4.527 0.000 0.000 0.344 386 F C 1.438 177.322 175.800 0.141 0.000 1.155 386 F CA 0.736 58.841 58.000 0.175 0.000 1.302 386 F CB 0.473 39.521 39.000 0.079 0.000 1.159 386 F HN 0.819 nan 8.300 nan 0.000 0.595 387 G N 0.423 109.454 108.800 0.385 0.000 2.317 387 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 387 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 387 G C -2.114 172.957 174.900 0.285 0.000 1.287 387 G CA -0.744 44.468 45.100 0.187 0.000 0.850 387 G HN 1.010 nan 8.290 nan 0.000 0.515 388 H N -2.125 117.015 119.070 0.117 0.000 2.977 388 H HA 0.864 5.420 4.556 0.000 0.000 0.350 388 H C 0.060 175.440 175.328 0.087 0.000 1.238 388 H CA -0.526 55.580 56.048 0.097 0.000 1.124 388 H CB 1.689 31.461 29.762 0.017 0.000 1.866 388 H HN 1.222 nan 8.280 nan 0.000 0.550 389 G N 0.205 109.060 108.800 0.092 0.000 2.630 389 G HA2 0.598 4.558 3.960 0.000 0.000 0.296 389 G HA3 0.598 4.558 3.960 0.000 0.000 0.296 389 G C -1.484 173.414 174.900 -0.004 0.000 1.285 389 G CA -0.937 44.160 45.100 -0.005 0.000 0.958 389 G HN 0.539 nan 8.290 nan 0.000 0.479 390 I N 0.279 120.774 120.570 -0.126 0.000 2.582 390 I HA 0.397 4.567 4.170 0.000 0.000 0.292 390 I C -1.615 174.570 176.117 0.113 0.000 1.066 390 I CA -0.710 60.579 61.300 -0.017 0.000 1.053 390 I CB 2.027 39.971 38.000 -0.095 0.000 1.241 390 I HN 0.406 nan 8.210 nan 0.000 0.421 391 F N 5.511 125.500 119.950 0.064 0.000 2.430 391 F HA 0.382 4.909 4.527 0.000 0.000 0.362 391 F C -0.171 175.677 175.800 0.080 0.000 1.103 391 F CA -0.838 57.252 58.000 0.150 0.000 1.045 391 F CB 0.655 39.803 39.000 0.247 0.000 1.276 391 F HN 0.320 nan 8.300 nan 0.000 0.444 392 D N 7.247 127.441 120.400 -0.343 0.000 2.443 392 D HA 0.254 4.894 4.640 0.000 0.000 0.221 392 D C -0.120 175.902 176.300 -0.464 0.000 1.097 392 D CA -0.119 53.697 54.000 -0.307 0.000 0.865 392 D CB 0.554 41.239 40.800 -0.191 0.000 1.034 392 D HN 0.456 nan 8.370 nan 0.000 0.511 393 I N 4.560 124.882 120.570 -0.413 0.000 2.396 393 I HA 0.051 4.221 4.170 0.000 0.000 0.289 393 I C 1.593 177.650 176.117 -0.100 0.000 1.056 393 I CA -0.373 60.676 61.300 -0.417 0.000 1.365 393 I CB 1.107 38.908 38.000 -0.331 0.000 1.407 393 I HN 0.102 nan 8.210 nan 0.000 0.509 394 K N 4.714 125.130 120.400 0.026 0.000 2.214 394 K HA 0.154 4.474 4.320 0.000 0.000 0.201 394 K C 0.119 176.820 176.600 0.168 0.000 1.049 394 K CA 0.774 57.137 56.287 0.128 0.000 0.978 394 K CB -0.043 32.592 32.500 0.225 0.000 0.842 394 K HN 0.782 nan 8.250 nan 0.000 0.474 395 N N -1.298 117.574 118.700 0.287 0.000 3.378 395 N HA 0.048 4.788 4.740 0.000 0.000 0.294 395 N C 0.274 176.064 175.510 0.467 0.000 1.544 395 N CA -0.728 52.492 53.050 0.283 0.000 0.872 395 N CB 0.416 39.003 38.487 0.167 0.000 1.670 395 N HN -0.133 nan 8.380 nan 0.000 0.551 396 R N -1.421 119.203 120.500 0.207 0.000 2.249 396 R HA -0.075 4.265 4.340 0.000 0.000 0.230 396 R C 0.536 176.888 176.300 0.087 0.000 1.121 396 R CA 2.087 58.202 56.100 0.025 0.000 0.997 396 R CB -0.678 29.361 30.300 -0.435 0.000 0.867 396 R HN 0.768 nan 8.270 nan 0.000 0.465 397 T N -3.601 111.148 114.554 0.324 0.000 2.978 397 T HA 0.140 4.490 4.350 0.000 0.000 0.248 397 T C -0.083 174.937 174.700 0.532 0.000 1.018 397 T CA -0.356 61.959 62.100 0.358 0.000 1.026 397 T CB 0.074 69.155 68.868 0.354 0.000 1.032 397 T HN 0.274 nan 8.240 nan 0.000 0.485 398 H N 0.946 120.373 119.070 0.594 0.000 2.524 398 H HA 0.850 5.406 4.556 0.000 0.000 0.353 398 H C -0.591 174.994 175.328 0.428 0.000 1.136 398 H CA -0.220 56.180 56.048 0.587 0.000 1.193 398 H CB 1.936 31.951 29.762 0.422 0.000 1.558 398 H HN 0.505 nan 8.280 nan 0.000 0.515 399 A N 2.193 125.171 122.820 0.263 0.000 2.517 399 A HA 0.355 4.675 4.320 0.000 0.000 0.297 399 A C -1.698 175.698 177.584 -0.313 0.000 1.050 399 A CA -0.576 51.180 52.037 -0.469 0.000 0.694 399 A CB 1.219 19.275 19.000 -1.574 0.000 1.277 399 A HN 0.851 nan 8.150 nan 0.000 0.400 400 H N 2.443 121.074 119.070 -0.731 0.000 2.511 400 H HA 0.561 5.117 4.556 0.000 0.000 0.328 400 H C -1.710 173.363 175.328 -0.425 0.000 1.044 400 H CA -0.392 55.102 56.048 -0.923 0.000 1.212 400 H CB 0.913 29.702 29.762 -1.622 0.000 1.428 400 H HN 0.623 nan 8.280 nan 0.000 0.483 401 F N 4.318 123.924 119.950 -0.573 0.000 2.425 401 F HA 0.423 4.950 4.527 0.000 0.000 0.331 401 F C -0.869 174.654 175.800 -0.462 0.000 1.085 401 F CA -0.286 57.578 58.000 -0.226 0.000 1.028 401 F CB 1.366 40.455 39.000 0.148 0.000 1.177 401 F HN 0.495 nan 8.300 nan 0.000 0.487 402 S N 4.016 118.818 115.700 -1.497 0.000 2.537 402 S HA 0.432 4.902 4.470 0.000 0.000 0.270 402 S C -1.966 172.083 174.600 -0.919 0.000 1.142 402 S CA -0.814 56.765 58.200 -1.035 0.000 0.870 402 S CB 0.970 63.862 63.200 -0.513 0.000 1.112 402 S HN 0.902 nan 8.310 nan 0.000 0.466 403 W N 3.363 124.192 121.300 -0.787 0.000 2.529 403 W HA 0.591 5.251 4.660 0.000 0.000 0.321 403 W C -0.993 175.272 176.519 -0.422 0.000 1.047 403 W CA -0.580 56.388 57.345 -0.629 0.000 1.216 403 W CB 0.858 29.736 29.460 -0.970 0.000 1.357 403 W HN 0.822 nan 8.180 nan 0.000 0.489 404 H N 6.045 124.527 119.070 -0.981 0.000 2.646 404 H HA 0.376 4.932 4.556 0.000 0.000 0.328 404 H C -0.124 174.637 175.328 -0.944 0.000 0.998 404 H CA -0.932 54.585 56.048 -0.886 0.000 1.225 404 H CB 1.434 30.727 29.762 -0.781 0.000 1.457 404 H HN 0.210 nan 8.280 nan 0.000 0.505 405 R N 1.651 121.653 120.500 -0.829 0.000 2.459 405 R HA 0.096 4.436 4.340 0.000 0.000 0.281 405 R C 0.666 176.860 176.300 -0.177 0.000 1.050 405 R CA -0.700 55.045 56.100 -0.592 0.000 1.055 405 R CB 0.887 30.824 30.300 -0.605 0.000 1.045 405 R HN 0.566 nan 8.270 nan 0.000 0.495 406 N N 1.668 120.299 118.700 -0.114 0.000 2.381 406 N HA -0.138 4.602 4.740 0.000 0.000 0.182 406 N C 1.097 176.628 175.510 0.035 0.000 1.025 406 N CA 1.182 54.114 53.050 -0.198 0.000 0.888 406 N CB 0.125 38.512 38.487 -0.166 0.000 0.965 406 N HN 0.503 nan 8.380 nan 0.000 0.438 407 Q N 0.358 120.182 119.800 0.039 0.000 2.230 407 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 407 Q C 0.043 176.087 176.000 0.074 0.000 0.963 407 Q CA 0.749 56.591 55.803 0.064 0.000 0.866 407 Q CB 0.113 28.874 28.738 0.038 0.000 0.931 407 Q HN 0.344 nan 8.270 nan 0.000 0.452 408 D N -0.265 120.164 120.400 0.048 0.000 2.432 408 D HA 0.334 4.974 4.640 0.000 0.000 0.258 408 D C 0.293 176.630 176.300 0.061 0.000 1.146 408 D CA -0.199 53.811 54.000 0.016 0.000 1.015 408 D CB 0.275 41.024 40.800 -0.084 0.000 1.107 408 D HN 0.148 nan 8.370 nan 0.000 0.529 409 G N -0.883 107.906 108.800 -0.020 0.000 2.491 409 G HA2 0.332 4.292 3.960 0.000 0.000 0.242 409 G HA3 0.332 4.292 3.960 0.000 0.000 0.242 409 G C 1.053 175.914 174.900 -0.066 0.000 1.266 409 G CA 0.116 45.173 45.100 -0.072 0.000 0.844 409 G HN 0.435 nan 8.290 nan 0.000 0.571 410 A N 1.819 124.521 122.820 -0.197 0.000 2.009 410 A HA -0.135 4.185 4.320 0.000 0.000 0.222 410 A C 2.468 180.180 177.584 0.213 0.000 1.175 410 A CA 2.524 54.535 52.037 -0.043 0.000 0.651 410 A CB -0.299 18.617 19.000 -0.140 0.000 0.815 410 A HN 0.596 nan 8.150 nan 0.000 0.459 411 S N -1.385 114.373 115.700 0.096 0.000 2.535 411 S HA 0.211 4.681 4.470 0.000 0.000 0.214 411 S C 0.453 175.031 174.600 -0.037 0.000 0.980 411 S CA -0.099 58.180 58.200 0.132 0.000 0.907 411 S CB 0.124 63.351 63.200 0.045 0.000 0.790 411 S HN 0.249 nan 8.310 nan 0.000 0.510 412 V N 3.155 122.990 119.914 -0.132 0.000 2.572 412 V HA 0.111 4.231 4.120 0.000 0.000 0.291 412 V C 0.222 175.982 176.094 -0.557 0.000 1.039 412 V CA 0.062 62.214 62.300 -0.246 0.000 1.055 412 V CB 0.615 32.341 31.823 -0.162 0.000 0.969 412 V HN 0.337 nan 8.190 nan 0.000 0.482 413 E N 3.182 123.095 120.200 -0.478 0.000 2.055 413 E HA 0.464 4.814 4.350 0.000 0.000 0.274 413 E C 0.634 177.043 176.600 -0.318 0.000 0.949 413 E CA -0.234 55.831 56.400 -0.558 0.000 0.775 413 E CB 1.512 30.986 29.700 -0.378 0.000 1.097 413 E HN 0.796 nan 8.360 nan 0.000 0.404 414 A N 3.467 126.082 122.820 -0.341 0.000 2.119 414 A HA -0.028 4.292 4.320 0.000 0.000 0.216 414 A C 0.499 178.058 177.584 -0.041 0.000 1.152 414 A CA 0.924 52.888 52.037 -0.121 0.000 0.708 414 A CB 0.170 19.071 19.000 -0.165 0.000 0.805 414 A HN 0.592 nan 8.150 nan 0.000 0.460 415 D N -2.231 118.080 120.400 -0.148 0.000 2.654 415 D HA 0.522 5.162 4.640 0.000 0.000 0.231 415 D C -0.897 175.298 176.300 -0.175 0.000 1.239 415 D CA 0.510 54.355 54.000 -0.258 0.000 0.790 415 D CB 1.513 41.926 40.800 -0.645 0.000 1.480 415 D HN 0.262 nan 8.370 nan 0.000 0.442 416 S N 1.050 116.706 115.700 -0.074 0.000 2.615 416 S HA 0.749 5.219 4.470 0.000 0.000 0.268 416 S C -2.130 172.523 174.600 0.089 0.000 1.146 416 S CA -0.901 57.240 58.200 -0.097 0.000 0.818 416 S CB 1.269 64.379 63.200 -0.149 0.000 1.111 416 S HN 0.742 nan 8.310 nan 0.000 0.465 417 L N 0.206 121.462 121.223 0.056 0.000 2.565 417 L HA 0.668 5.008 4.340 0.000 0.000 0.261 417 L C -2.329 174.658 176.870 0.196 0.000 0.932 417 L CA -0.104 54.862 54.840 0.210 0.000 0.878 417 L CB 1.529 43.747 42.059 0.264 0.000 1.333 417 L HN 0.938 nan 8.230 nan 0.000 0.409 418 W N 5.967 127.465 121.300 0.330 0.000 2.332 418 W HA 0.589 5.249 4.660 0.000 0.000 0.306 418 W C -0.725 175.925 176.519 0.218 0.000 1.149 418 W CA -0.239 57.302 57.345 0.325 0.000 1.271 418 W CB 1.273 30.890 29.460 0.262 0.000 1.243 418 W HN 0.273 nan 8.180 nan 0.000 0.459 419 L N 4.784 126.255 121.223 0.414 0.000 2.334 419 L HA 0.372 4.712 4.340 0.000 0.000 0.277 419 L C -0.101 176.999 176.870 0.383 0.000 1.075 419 L CA -0.533 54.528 54.840 0.368 0.000 0.804 419 L CB 0.471 42.777 42.059 0.412 0.000 1.174 419 L HN 0.144 nan 8.230 nan 0.000 0.438 420 L N 3.345 124.730 121.223 0.269 0.000 2.287 420 L HA 0.310 4.650 4.340 0.000 0.000 0.287 420 L C 0.349 177.338 176.870 0.198 0.000 1.022 420 L CA -0.195 54.736 54.840 0.151 0.000 0.814 420 L CB 1.058 43.143 42.059 0.045 0.000 1.217 420 L HN 0.715 nan 8.230 nan 0.000 0.420 421 N N 2.780 121.552 118.700 0.119 0.000 2.353 421 N HA -0.078 4.662 4.740 0.000 0.000 0.248 421 N C 0.848 176.327 175.510 -0.051 0.000 1.240 421 N CA -0.140 52.780 53.050 -0.218 0.000 0.862 421 N CB 0.962 39.157 38.487 -0.486 0.000 1.086 421 N HN 0.435 nan 8.380 nan 0.000 0.453 422 R N 2.706 123.174 120.500 -0.054 0.000 2.236 422 R HA -0.122 4.218 4.340 0.000 0.000 0.208 422 R C 1.111 177.370 176.300 -0.068 0.000 1.036 422 R CA 0.789 56.866 56.100 -0.037 0.000 1.001 422 R CB -0.621 29.662 30.300 -0.030 0.000 0.896 422 R HN 0.698 nan 8.270 nan 0.000 0.464 423 Y N -1.282 118.889 120.300 -0.215 0.000 2.441 423 Y HA 0.049 4.599 4.550 0.000 0.000 0.288 423 Y C 0.263 175.889 175.900 -0.457 0.000 1.118 423 Y CA 0.115 57.998 58.100 -0.361 0.000 1.215 423 Y CB 0.474 38.675 38.460 -0.432 0.000 1.118 423 Y HN -0.124 nan 8.280 nan 0.000 0.547 424 W N 0.000 121.295 121.300 -0.009 0.000 2.388 424 W HA 0.000 4.660 4.660 0.000 0.000 0.303 424 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 424 W CB 0.000 29.468 29.460 0.013 0.000 1.126 424 W HN 0.000 nan 8.180 nan 0.000 0.535