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 1t04_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcKASENVD TYVSWYQQKP GKAPKLLIYG DATA SEQUENCE ASNRYTGVPS RFSGSGSGTD FTLTISSLQP DDFATYYcGQ SYNYPFTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.334 176.300 0.056 0.000 2.045 1 D CA 0.000 54.033 54.000 0.056 0.000 0.868 1 D CB 0.000 40.827 40.800 0.045 0.000 0.688 2 I N 2.716 123.326 120.570 0.066 0.000 2.529 2 I HA 0.210 4.380 4.170 0.000 0.000 0.284 2 I C 0.503 176.648 176.117 0.047 0.000 1.082 2 I CA -0.044 61.289 61.300 0.055 0.000 1.406 2 I CB 1.230 39.266 38.000 0.060 0.000 1.405 2 I HN 0.357 nan 8.210 nan 0.000 0.548 3 Q N 6.540 126.365 119.800 0.042 0.000 2.293 3 Q HA 0.454 4.794 4.340 0.000 0.000 0.261 3 Q C -1.340 174.685 176.000 0.043 0.000 0.960 3 Q CA -0.962 54.868 55.803 0.045 0.000 0.882 3 Q CB 1.456 30.223 28.738 0.047 0.000 1.275 3 Q HN 0.477 nan 8.270 nan 0.000 0.445 4 M N 2.912 122.538 119.600 0.043 0.000 2.149 4 M HA 0.327 4.807 4.480 0.000 0.000 0.342 4 M C -0.955 175.385 176.300 0.067 0.000 1.068 4 M CA -0.339 54.983 55.300 0.037 0.000 0.991 4 M CB 1.291 33.887 32.600 -0.007 0.000 1.596 4 M HN 0.463 nan 8.290 nan 0.000 0.439 5 T N 3.984 118.583 114.554 0.075 0.000 2.809 5 T HA 0.459 4.809 4.350 0.000 0.000 0.296 5 T C 0.299 175.064 174.700 0.109 0.000 1.015 5 T CA -0.618 61.535 62.100 0.088 0.000 0.954 5 T CB 1.387 70.302 68.868 0.077 0.000 0.950 5 T HN 0.504 nan 8.240 nan 0.000 0.450 6 Q N 1.468 121.343 119.800 0.124 0.000 2.222 6 Q HA 0.722 5.062 4.340 0.000 0.000 0.211 6 Q C -0.099 175.989 176.000 0.146 0.000 1.013 6 Q CA -0.853 55.048 55.803 0.163 0.000 0.993 6 Q CB 1.213 30.063 28.738 0.186 0.000 1.151 6 Q HN 0.625 nan 8.270 nan 0.000 0.544 7 S N 0.239 116.037 115.700 0.163 0.000 2.586 7 S HA 0.341 4.812 4.470 0.000 0.000 0.296 7 S C -2.828 171.841 174.600 0.116 0.000 1.120 7 S CA -1.027 57.246 58.200 0.121 0.000 0.927 7 S CB 1.438 64.699 63.200 0.101 0.000 1.114 7 S HN 0.394 nan 8.310 nan 0.000 0.453 8 P HA 0.445 nan 4.420 nan 0.000 0.312 8 P C 0.373 177.730 177.300 0.095 0.000 1.308 8 P CA -0.382 62.768 63.100 0.084 0.000 0.743 8 P CB 0.677 32.420 31.700 0.071 0.000 1.364 9 S N -1.696 114.053 115.700 0.081 0.000 2.404 9 S HA 0.050 4.520 4.470 0.000 0.000 0.223 9 S C 0.610 175.258 174.600 0.081 0.000 1.040 9 S CA 1.006 59.252 58.200 0.078 0.000 0.957 9 S CB -0.318 62.920 63.200 0.064 0.000 0.826 9 S HN 0.529 nan 8.310 nan 0.000 0.491 10 T N 1.988 116.592 114.554 0.084 0.000 2.847 10 T HA 0.490 4.840 4.350 0.000 0.000 0.291 10 T C -1.114 173.654 174.700 0.114 0.000 0.998 10 T CA -0.309 61.852 62.100 0.101 0.000 0.967 10 T CB 1.570 70.490 68.868 0.086 0.000 0.954 10 T HN 0.118 nan 8.240 nan 0.000 0.441 11 L N 3.292 124.597 121.223 0.137 0.000 2.280 11 L HA 0.635 4.975 4.340 0.000 0.000 0.287 11 L C -0.036 176.944 176.870 0.183 0.000 1.023 11 L CA -0.405 54.512 54.840 0.130 0.000 0.819 11 L CB 1.134 43.250 42.059 0.095 0.000 1.212 11 L HN 0.598 nan 8.230 nan 0.000 0.420 12 S N 4.488 120.298 115.700 0.184 0.000 2.423 12 S HA 0.776 5.246 4.470 0.000 0.000 0.317 12 S C -0.177 174.549 174.600 0.210 0.000 1.065 12 S CA -0.238 58.107 58.200 0.242 0.000 1.111 12 S CB 0.754 64.114 63.200 0.266 0.000 0.968 12 S HN 0.779 nan 8.310 nan 0.000 0.474 13 A N 3.955 126.935 122.820 0.267 0.000 2.414 13 A HA 0.945 5.265 4.320 0.000 0.000 0.278 13 A C -0.457 177.301 177.584 0.290 0.000 1.228 13 A CA -0.756 51.400 52.037 0.197 0.000 0.857 13 A CB 1.375 20.425 19.000 0.084 0.000 1.389 13 A HN 0.695 nan 8.150 nan 0.000 0.452 14 S N -0.840 114.975 115.700 0.192 0.000 2.542 14 S HA 0.533 5.003 4.470 0.000 0.000 0.293 14 S C -0.398 174.292 174.600 0.150 0.000 1.089 14 S CA -0.596 57.728 58.200 0.208 0.000 0.961 14 S CB 1.598 64.856 63.200 0.096 0.000 1.062 14 S HN 0.749 nan 8.310 nan 0.000 0.483 15 V N 2.307 122.337 119.914 0.194 0.000 2.843 15 V HA 0.253 4.373 4.120 0.000 0.000 0.305 15 V C 1.662 177.762 176.094 0.011 0.000 1.120 15 V CA 1.762 64.116 62.300 0.090 0.000 1.254 15 V CB -0.370 31.521 31.823 0.113 0.000 0.901 15 V HN 1.371 nan 8.190 nan 0.000 0.503 16 G N 3.086 111.861 108.800 -0.042 0.000 2.336 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.233 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.233 16 G C 0.031 174.890 174.900 -0.070 0.000 1.053 16 G CA 0.175 45.243 45.100 -0.052 0.000 0.625 16 G HN 0.737 nan 8.290 nan 0.000 0.511 17 D N 0.103 120.466 120.400 -0.063 0.000 2.341 17 D HA 0.347 4.987 4.640 0.000 0.000 0.235 17 D C 1.004 177.239 176.300 -0.109 0.000 1.265 17 D CA 0.281 54.240 54.000 -0.068 0.000 0.888 17 D CB 0.252 41.022 40.800 -0.050 0.000 1.192 17 D HN 0.416 nan 8.370 nan 0.000 0.462 18 R N 0.968 121.409 120.500 -0.100 0.000 2.505 18 R HA 0.303 4.643 4.340 0.000 0.000 0.284 18 R C -0.827 175.397 176.300 -0.127 0.000 1.324 18 R CA -0.563 55.462 56.100 -0.125 0.000 1.432 18 R CB 0.060 30.300 30.300 -0.100 0.000 1.107 18 R HN 0.307 nan 8.270 nan 0.000 0.587 19 V N 0.006 119.823 119.914 -0.162 0.000 2.775 19 V HA 0.484 4.604 4.120 0.000 0.000 0.299 19 V C 0.027 176.015 176.094 -0.178 0.000 1.062 19 V CA -0.112 62.095 62.300 -0.155 0.000 1.063 19 V CB 1.628 33.343 31.823 -0.179 0.000 0.994 19 V HN 0.431 nan 8.190 nan 0.000 0.483 20 T N 5.462 119.931 114.554 -0.141 0.000 2.949 20 T HA 0.616 4.966 4.350 0.000 0.000 0.300 20 T C -0.504 174.125 174.700 -0.118 0.000 0.988 20 T CA -0.175 61.835 62.100 -0.150 0.000 0.993 20 T CB 0.783 69.586 68.868 -0.107 0.000 0.984 20 T HN 0.657 nan 8.240 nan 0.000 0.442 21 I N 2.740 123.205 120.570 -0.175 0.000 2.460 21 I HA 0.467 4.637 4.170 0.000 0.000 0.298 21 I C 0.522 176.657 176.117 0.029 0.000 0.989 21 I CA -0.667 60.590 61.300 -0.072 0.000 1.173 21 I CB 2.045 39.992 38.000 -0.089 0.000 1.338 21 I HN 0.454 nan 8.210 nan 0.000 0.456 22 T N 3.546 118.211 114.554 0.185 0.000 2.945 22 T HA 0.441 4.791 4.350 0.000 0.000 0.286 22 T C -0.976 173.985 174.700 0.436 0.000 1.025 22 T CA -0.515 61.753 62.100 0.281 0.000 1.039 22 T CB 1.706 70.670 68.868 0.160 0.000 1.068 22 T HN 0.714 nan 8.240 nan 0.000 0.497 23 c N 2.952 121.810 118.600 0.430 0.000 2.727 23 c HA 0.645 5.215 4.570 0.000 0.000 0.369 23 c C -0.964 173.289 174.090 0.273 0.000 1.067 23 c CA -0.905 55.599 56.329 0.292 0.000 1.273 23 c CB -0.220 42.350 42.510 0.100 0.000 1.778 23 c HN 1.009 nan 8.230 nan 0.000 0.467 24 K N 4.716 125.223 120.400 0.179 0.000 2.307 24 K HA 0.774 5.094 4.320 0.000 0.000 0.263 24 K C 0.160 176.836 176.600 0.126 0.000 0.973 24 K CA -0.118 56.259 56.287 0.151 0.000 0.846 24 K CB 1.536 34.090 32.500 0.088 0.000 1.100 24 K HN 0.912 nan 8.250 nan 0.000 0.438 25 A N 2.040 124.955 122.820 0.159 0.000 2.313 25 A HA 0.206 4.526 4.320 0.000 0.000 0.261 25 A C 0.770 178.388 177.584 0.057 0.000 1.090 25 A CA -0.019 52.082 52.037 0.105 0.000 0.807 25 A CB 0.565 19.653 19.000 0.147 0.000 1.055 25 A HN 0.901 nan 8.150 nan 0.000 0.492 26 S N -0.540 115.182 115.700 0.038 0.000 2.556 26 S HA 0.257 4.727 4.470 0.000 0.000 0.216 26 S C 0.228 174.835 174.600 0.012 0.000 0.970 26 S CA 0.231 58.446 58.200 0.026 0.000 0.912 26 S CB -0.136 63.083 63.200 0.031 0.000 0.790 26 S HN 0.722 nan 8.310 nan 0.000 0.504 27 E N 0.934 121.133 120.200 -0.002 0.000 2.413 27 E HA 0.327 4.677 4.350 0.000 0.000 0.277 27 E C -1.452 175.091 176.600 -0.094 0.000 0.958 27 E CA -0.968 55.413 56.400 -0.030 0.000 0.779 27 E CB 1.039 30.731 29.700 -0.012 0.000 1.278 27 E HN 0.249 nan 8.360 nan 0.000 0.456 28 N N 0.461 119.082 118.700 -0.132 0.000 2.412 28 N HA 0.024 4.764 4.740 0.000 0.000 0.254 28 N C -0.004 175.155 175.510 -0.584 0.000 1.232 28 N CA 0.297 53.217 53.050 -0.216 0.000 0.880 28 N CB 0.757 39.155 38.487 -0.148 0.000 1.076 28 N HN 0.327 nan 8.380 nan 0.000 0.458 29 V N -1.644 117.967 119.914 -0.506 0.000 3.265 29 V HA 0.342 4.462 4.120 0.000 0.000 0.346 29 V C 0.297 176.304 176.094 -0.144 0.000 1.447 29 V CA -0.335 61.483 62.300 -0.804 0.000 1.179 29 V CB -0.629 31.052 31.823 -0.236 0.000 1.103 29 V HN 0.698 nan 8.190 nan 0.000 0.530 30 D N 2.819 123.181 120.400 -0.064 0.000 4.072 30 D HA -0.287 4.353 4.640 0.000 0.000 0.146 30 D C 1.309 177.700 176.300 0.151 0.000 0.777 30 D CA 3.340 57.387 54.000 0.078 0.000 1.099 30 D CB -1.354 39.532 40.800 0.142 0.000 0.497 30 D HN 0.885 nan 8.370 nan 0.000 0.483 31 T N -3.351 111.218 114.554 0.026 0.000 3.231 31 T HA 0.254 4.604 4.350 0.000 0.000 0.292 31 T C 0.490 175.110 174.700 -0.133 0.000 1.001 31 T CA -0.382 61.732 62.100 0.022 0.000 0.920 31 T CB -0.443 68.393 68.868 -0.053 0.000 1.140 31 T HN 0.239 nan 8.240 nan 0.000 0.525 32 Y N 2.139 122.436 120.300 -0.004 0.000 3.057 32 Y HA 0.457 5.007 4.550 0.000 0.000 0.389 32 Y C 0.328 176.075 175.900 -0.255 0.000 1.049 32 Y CA -0.836 57.223 58.100 -0.069 0.000 1.876 32 Y CB -0.842 37.658 38.460 0.068 0.000 1.918 32 Y HN 0.168 nan 8.280 nan 0.000 0.446 33 V N 0.258 119.998 119.914 -0.291 0.000 2.815 33 V HA 0.677 4.797 4.120 0.000 0.000 0.314 33 V C -0.338 175.531 176.094 -0.375 0.000 1.064 33 V CA -0.912 61.064 62.300 -0.540 0.000 0.952 33 V CB 2.233 33.338 31.823 -1.197 0.000 1.020 33 V HN 0.320 nan 8.190 nan 0.000 0.439 34 S N 1.556 116.982 115.700 -0.457 0.000 2.546 34 S HA 0.695 5.165 4.470 0.000 0.000 0.272 34 S C -1.748 172.448 174.600 -0.673 0.000 1.140 34 S CA -0.854 57.101 58.200 -0.409 0.000 0.920 34 S CB 1.126 64.102 63.200 -0.372 0.000 1.083 34 S HN 0.521 nan 8.310 nan 0.000 0.476 35 W N 1.525 122.568 121.300 -0.428 0.000 2.496 35 W HA 0.705 5.365 4.660 0.000 0.000 0.327 35 W C -0.942 175.333 176.519 -0.407 0.000 1.086 35 W CA -0.454 56.721 57.345 -0.284 0.000 1.222 35 W CB 0.915 30.351 29.460 -0.040 0.000 1.304 35 W HN 0.692 nan 8.180 nan 0.000 0.547 36 Y N 0.552 121.095 120.300 0.405 0.000 2.570 36 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 36 Y C -0.038 176.023 175.900 0.268 0.000 1.014 36 Y CA -1.559 56.700 58.100 0.266 0.000 1.063 36 Y CB 1.737 40.310 38.460 0.189 0.000 1.272 36 Y HN 0.347 nan 8.280 nan 0.000 0.477 37 Q N 1.989 121.927 119.800 0.230 0.000 2.345 37 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 37 Q C -1.657 174.309 176.000 -0.057 0.000 1.054 37 Q CA -0.887 54.827 55.803 -0.148 0.000 0.835 37 Q CB 2.486 31.077 28.738 -0.245 0.000 1.339 37 Q HN 0.834 nan 8.270 nan 0.000 0.447 38 Q N 2.445 122.156 119.800 -0.149 0.000 2.284 38 Q HA 0.401 4.741 4.340 0.000 0.000 0.269 38 Q C -1.788 174.187 176.000 -0.042 0.000 1.026 38 Q CA -0.555 55.239 55.803 -0.015 0.000 0.831 38 Q CB 2.010 30.831 28.738 0.139 0.000 1.322 38 Q HN 0.592 nan 8.270 nan 0.000 0.419 39 K N 2.988 123.384 120.400 -0.006 0.000 2.221 39 K HA 0.561 4.881 4.320 0.000 0.000 0.243 39 K C -2.580 174.038 176.600 0.029 0.000 0.968 39 K CA -2.136 54.161 56.287 0.016 0.000 0.846 39 K CB 1.461 33.977 32.500 0.025 0.000 1.141 39 K HN 0.417 nan 8.250 nan 0.000 0.434 40 P HA -0.063 nan 4.420 nan 0.000 0.261 40 P C 0.230 177.544 177.300 0.024 0.000 1.183 40 P CA 0.807 63.929 63.100 0.035 0.000 0.761 40 P CB 0.214 31.938 31.700 0.040 0.000 0.785 41 G N 1.437 110.247 108.800 0.018 0.000 2.249 41 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 41 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 41 G C -0.024 174.878 174.900 0.003 0.000 1.036 41 G CA 0.043 45.148 45.100 0.008 0.000 0.824 41 G HN 0.514 nan 8.290 nan 0.000 0.504 42 K N -0.675 119.727 120.400 0.002 0.000 2.435 42 K HA 0.778 5.098 4.320 0.000 0.000 0.251 42 K C 0.204 176.794 176.600 -0.016 0.000 0.954 42 K CA -0.154 56.132 56.287 -0.002 0.000 0.820 42 K CB 2.109 34.614 32.500 0.008 0.000 1.292 42 K HN 0.609 nan 8.250 nan 0.000 0.436 43 A N 2.564 125.370 122.820 -0.024 0.000 2.354 43 A HA 0.492 4.812 4.320 0.000 0.000 0.269 43 A C -2.187 175.370 177.584 -0.044 0.000 1.109 43 A CA -1.129 50.877 52.037 -0.050 0.000 0.800 43 A CB -0.421 18.549 19.000 -0.050 0.000 1.045 43 A HN 0.327 nan 8.150 nan 0.000 0.489 44 P HA 0.073 nan 4.420 nan 0.000 0.264 44 P C -0.574 176.733 177.300 0.012 0.000 1.183 44 P CA 0.366 63.433 63.100 -0.055 0.000 0.763 44 P CB 0.377 31.940 31.700 -0.229 0.000 0.807 45 K N 4.130 124.586 120.400 0.093 0.000 2.265 45 K HA 0.337 4.657 4.320 0.000 0.000 0.267 45 K C -0.676 176.061 176.600 0.228 0.000 0.994 45 K CA -0.967 55.397 56.287 0.127 0.000 0.860 45 K CB 0.621 33.172 32.500 0.085 0.000 1.099 45 K HN 0.210 nan 8.250 nan 0.000 0.448 46 L N 5.615 126.976 121.223 0.230 0.000 2.513 46 L HA 0.058 4.398 4.340 0.000 0.000 0.272 46 L C -0.012 176.957 176.870 0.165 0.000 1.187 46 L CA 0.532 55.484 54.840 0.187 0.000 0.895 46 L CB 0.234 42.175 42.059 -0.196 0.000 1.147 46 L HN 0.953 nan 8.230 nan 0.000 0.483 47 L N 4.803 126.080 121.223 0.090 0.000 2.416 47 L HA 0.283 4.623 4.340 0.000 0.000 0.188 47 L C 0.314 177.284 176.870 0.167 0.000 1.145 47 L CA -0.048 54.835 54.840 0.072 0.000 0.826 47 L CB 0.000 42.044 42.059 -0.026 0.000 1.064 47 L HN 0.479 nan 8.230 nan 0.000 0.490 48 I N -1.255 119.413 120.570 0.163 0.000 3.023 48 I HA 0.381 4.551 4.170 0.000 0.000 0.312 48 I C -0.993 175.264 176.117 0.233 0.000 1.056 48 I CA -0.651 60.782 61.300 0.221 0.000 1.033 48 I CB 1.836 39.960 38.000 0.207 0.000 1.233 48 I HN 0.110 nan 8.210 nan 0.000 0.462 49 Y N -1.233 119.075 120.300 0.013 0.000 2.662 49 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 49 Y C 0.148 176.040 175.900 -0.014 0.000 1.185 49 Y CA -0.985 57.085 58.100 -0.049 0.000 1.074 49 Y CB 0.885 39.309 38.460 -0.061 0.000 1.330 49 Y HN 0.807 nan 8.280 nan 0.000 0.458 50 G N 0.752 109.452 108.800 -0.166 0.000 2.153 50 G HA2 0.084 4.044 3.960 0.000 0.000 0.252 50 G HA3 0.084 4.044 3.960 0.000 0.000 0.252 50 G C 1.031 175.824 174.900 -0.178 0.000 0.994 50 G CA 1.693 46.643 45.100 -0.251 0.000 0.698 50 G HN 2.540 nan 8.290 nan 0.000 0.521 51 A N -2.587 120.168 122.820 -0.109 0.000 4.030 51 A HA 0.012 4.332 4.320 0.000 0.000 0.261 51 A C 2.240 179.872 177.584 0.079 0.000 0.920 51 A CA 3.142 55.194 52.037 0.025 0.000 1.304 51 A CB -1.778 17.305 19.000 0.138 0.000 1.035 51 A HN 2.542 nan 8.150 nan 0.000 0.829 52 S N -2.013 113.659 115.700 -0.046 0.000 2.551 52 S HA 0.177 4.647 4.470 0.000 0.000 0.276 52 S C -0.128 174.411 174.600 -0.103 0.000 1.051 52 S CA 0.432 58.610 58.200 -0.038 0.000 1.377 52 S CB -0.306 62.877 63.200 -0.027 0.000 1.208 52 S HN 0.544 nan 8.310 nan 0.000 0.656 53 N N 3.397 121.926 118.700 -0.285 0.000 2.405 53 N HA 0.142 4.882 4.740 0.000 0.000 0.260 53 N C -0.270 175.210 175.510 -0.050 0.000 1.152 53 N CA -0.003 52.848 53.050 -0.331 0.000 0.948 53 N CB 0.899 38.849 38.487 -0.895 0.000 1.111 53 N HN 0.484 nan 8.380 nan 0.000 0.485 54 R N 3.316 123.871 120.500 0.092 0.000 2.345 54 R HA -0.033 4.307 4.340 0.000 0.000 0.331 54 R C -0.342 176.147 176.300 0.314 0.000 1.067 54 R CA -0.422 55.791 56.100 0.189 0.000 0.962 54 R CB -0.159 30.215 30.300 0.124 0.000 0.987 54 R HN 0.366 nan 8.270 nan 0.000 0.451 55 Y N 4.413 124.869 120.300 0.260 0.000 2.904 55 Y HA -0.128 4.422 4.550 0.000 0.000 0.336 55 Y C 0.280 176.239 175.900 0.098 0.000 1.263 55 Y CA 0.533 58.742 58.100 0.180 0.000 1.547 55 Y CB 0.435 38.941 38.460 0.078 0.000 1.272 55 Y HN 0.747 nan 8.280 nan 0.000 0.596 56 T N 3.167 117.469 114.554 -0.419 0.000 2.666 56 T HA 0.349 4.699 4.350 0.000 0.000 0.265 56 T C 1.090 175.474 174.700 -0.527 0.000 1.009 56 T CA 0.536 62.384 62.100 -0.420 0.000 1.238 56 T CB -0.591 68.072 68.868 -0.343 0.000 0.969 56 T HN 1.504 nan 8.240 nan 0.000 0.515 57 G N 2.201 110.858 108.800 -0.238 0.000 2.428 57 G HA2 -0.186 3.774 3.960 0.000 0.000 0.199 57 G HA3 -0.186 3.774 3.960 0.000 0.000 0.199 57 G C 0.071 174.936 174.900 -0.058 0.000 1.005 57 G CA -0.358 44.648 45.100 -0.157 0.000 0.671 57 G HN 0.956 nan 8.290 nan 0.000 0.485 58 V N 3.242 123.134 119.914 -0.036 0.000 2.872 58 V HA 0.331 4.451 4.120 0.000 0.000 0.307 58 V C -1.133 175.032 176.094 0.120 0.000 1.072 58 V CA -0.327 61.999 62.300 0.043 0.000 1.148 58 V CB 0.891 32.749 31.823 0.058 0.000 0.954 58 V HN 0.223 nan 8.190 nan 0.000 0.490 59 P HA 0.121 nan 4.420 nan 0.000 0.272 59 P C 0.648 178.093 177.300 0.241 0.000 1.223 59 P CA -0.095 63.151 63.100 0.243 0.000 0.784 59 P CB 0.509 32.406 31.700 0.327 0.000 0.923 60 S N 1.934 117.704 115.700 0.115 0.000 2.481 60 S HA -0.144 4.326 4.470 0.000 0.000 0.231 60 S C 1.455 176.066 174.600 0.018 0.000 0.996 60 S CA 0.353 58.595 58.200 0.070 0.000 0.942 60 S CB -0.696 62.522 63.200 0.029 0.000 0.768 60 S HN 0.516 nan 8.310 nan 0.000 0.520 61 R N 0.106 120.573 120.500 -0.055 0.000 2.285 61 R HA 0.101 4.441 4.340 0.000 0.000 0.213 61 R C -0.468 175.652 176.300 -0.299 0.000 1.068 61 R CA 0.426 56.399 56.100 -0.212 0.000 1.004 61 R CB -0.620 29.482 30.300 -0.331 0.000 0.873 61 R HN 0.367 nan 8.270 nan 0.000 0.467 62 F N 2.027 121.945 119.950 -0.054 0.000 2.404 62 F HA 0.298 4.825 4.527 0.000 0.000 0.345 62 F C 0.441 176.197 175.800 -0.074 0.000 1.110 62 F CA -0.236 57.720 58.000 -0.074 0.000 1.130 62 F CB 1.648 40.637 39.000 -0.019 0.000 1.129 62 F HN 0.080 nan 8.300 nan 0.000 0.500 63 S N 1.562 117.295 115.700 0.055 0.000 2.537 63 S HA 0.899 5.369 4.470 0.000 0.000 0.270 63 S C -0.813 173.740 174.600 -0.078 0.000 1.142 63 S CA -0.796 57.401 58.200 -0.004 0.000 0.870 63 S CB 1.672 64.850 63.200 -0.037 0.000 1.112 63 S HN 0.952 nan 8.310 nan 0.000 0.466 64 G N 0.458 109.225 108.800 -0.054 0.000 2.571 64 G HA2 0.744 4.704 3.960 0.000 0.000 0.304 64 G HA3 0.744 4.704 3.960 0.000 0.000 0.304 64 G C -0.668 174.245 174.900 0.022 0.000 1.314 64 G CA -0.329 44.727 45.100 -0.074 0.000 0.975 64 G HN 1.547 nan 8.290 nan 0.000 0.485 65 S N -0.359 115.385 115.700 0.072 0.000 2.732 65 S HA 0.979 5.449 4.470 0.000 0.000 0.293 65 S C 0.038 174.767 174.600 0.215 0.000 1.159 65 S CA 0.112 58.372 58.200 0.100 0.000 0.847 65 S CB 1.796 65.013 63.200 0.027 0.000 1.169 65 S HN 2.655 nan 8.310 nan 0.000 0.501 66 G N -0.379 108.492 108.800 0.119 0.000 2.440 66 G HA2 0.423 4.383 3.960 0.000 0.000 0.684 66 G HA3 0.423 4.383 3.960 0.000 0.000 0.684 66 G C -0.624 174.262 174.900 -0.023 0.000 1.309 66 G CA -0.130 44.966 45.100 -0.007 0.000 0.931 66 G HN 1.924 nan 8.290 nan 0.000 0.612 67 S N -0.737 114.716 115.700 -0.412 0.000 2.604 67 S HA 0.735 5.205 4.470 0.000 0.000 0.296 67 S C 0.876 175.266 174.600 -0.350 0.000 1.097 67 S CA 1.402 59.491 58.200 -0.185 0.000 0.883 67 S CB 0.817 63.986 63.200 -0.052 0.000 1.081 67 S HN 3.041 nan 8.310 nan 0.000 0.448 68 G N 2.980 111.694 108.800 -0.143 0.000 5.259 68 G HA2 -0.273 3.687 3.960 0.000 0.000 0.288 68 G HA3 -0.273 3.687 3.960 0.000 0.000 0.288 68 G C 0.746 175.566 174.900 -0.134 0.000 1.534 68 G CA 1.200 46.219 45.100 -0.135 0.000 1.031 68 G HN 2.113 nan 8.290 nan 0.000 0.724 69 T N -2.796 111.564 114.554 -0.323 0.000 3.252 69 T HA 0.392 4.742 4.350 0.000 0.000 0.295 69 T C -0.600 173.918 174.700 -0.304 0.000 0.897 69 T CA 0.928 62.933 62.100 -0.159 0.000 0.905 69 T CB 0.977 69.803 68.868 -0.070 0.000 1.202 69 T HN 0.421 nan 8.240 nan 0.000 0.592 70 D N 1.209 121.212 120.400 -0.662 0.000 2.425 70 D HA 0.669 5.309 4.640 0.000 0.000 0.240 70 D C -1.183 174.673 176.300 -0.740 0.000 1.080 70 D CA -0.211 53.514 54.000 -0.459 0.000 0.836 70 D CB 1.228 41.877 40.800 -0.250 0.000 1.125 70 D HN 0.252 nan 8.370 nan 0.000 0.525 71 F N 0.135 120.154 119.950 0.114 0.000 2.603 71 F HA 0.592 5.119 4.527 0.000 0.000 0.317 71 F C 0.366 176.338 175.800 0.287 0.000 1.066 71 F CA -0.830 57.293 58.000 0.205 0.000 0.941 71 F CB 2.360 41.514 39.000 0.256 0.000 1.291 71 F HN 0.045 nan 8.300 nan 0.000 0.472 72 T N 0.336 115.139 114.554 0.415 0.000 3.172 72 T HA 0.581 4.931 4.350 0.000 0.000 0.320 72 T C -1.535 173.026 174.700 -0.231 0.000 1.085 72 T CA -0.652 61.531 62.100 0.138 0.000 1.052 72 T CB 1.277 70.165 68.868 0.033 0.000 1.107 72 T HN 0.584 nan 8.240 nan 0.000 0.458 73 L N 2.918 123.666 121.223 -0.791 0.000 2.375 73 L HA 0.789 5.129 4.340 0.000 0.000 0.271 73 L C -0.264 176.291 176.870 -0.525 0.000 1.107 73 L CA 0.530 54.730 54.840 -1.066 0.000 0.806 73 L CB 1.412 42.403 42.059 -1.781 0.000 1.146 73 L HN 1.002 nan 8.230 nan 0.000 0.447 74 T N 5.656 119.987 114.554 -0.372 0.000 2.916 74 T HA 0.595 4.945 4.350 0.000 0.000 0.298 74 T C -0.554 173.984 174.700 -0.270 0.000 1.031 74 T CA -0.257 61.682 62.100 -0.268 0.000 0.993 74 T CB 1.127 69.882 68.868 -0.187 0.000 1.045 74 T HN 0.401 nan 8.240 nan 0.000 0.454 75 I N 2.627 123.004 120.570 -0.321 0.000 2.439 75 I HA 0.218 4.388 4.170 0.000 0.000 0.285 75 I C 1.297 177.231 176.117 -0.306 0.000 1.021 75 I CA -0.701 60.340 61.300 -0.432 0.000 1.091 75 I CB 2.119 39.789 38.000 -0.550 0.000 1.242 75 I HN 0.800 nan 8.210 nan 0.000 0.439 76 S N 2.544 118.085 115.700 -0.264 0.000 2.395 76 S HA -0.031 4.439 4.470 0.000 0.000 0.225 76 S C 0.991 175.485 174.600 -0.175 0.000 1.027 76 S CA 0.213 58.302 58.200 -0.184 0.000 0.965 76 S CB 0.124 63.238 63.200 -0.142 0.000 0.812 76 S HN 0.550 nan 8.310 nan 0.000 0.482 77 S N 1.241 116.814 115.700 -0.211 0.000 2.259 77 S HA 0.457 4.927 4.470 0.000 0.000 0.181 77 S C -0.700 173.769 174.600 -0.218 0.000 1.589 77 S CA -0.774 57.322 58.200 -0.174 0.000 1.234 77 S CB -0.055 63.067 63.200 -0.129 0.000 1.119 77 S HN 0.350 nan 8.310 nan 0.000 0.458 78 L N 5.110 126.191 121.223 -0.236 0.000 2.660 78 L HA 0.188 4.528 4.340 0.000 0.000 0.272 78 L C 0.394 177.136 176.870 -0.214 0.000 1.194 78 L CA 1.150 55.814 54.840 -0.293 0.000 0.945 78 L CB 0.202 42.062 42.059 -0.332 0.000 1.212 78 L HN 0.598 nan 8.230 nan 0.000 0.490 79 Q N 6.631 126.318 119.800 -0.189 0.000 2.256 79 Q HA 0.294 4.634 4.340 0.000 0.000 0.232 79 Q C -1.594 174.403 176.000 -0.007 0.000 0.965 79 Q CA -1.844 53.916 55.803 -0.072 0.000 0.908 79 Q CB 0.196 28.914 28.738 -0.035 0.000 1.209 79 Q HN 0.406 nan 8.270 nan 0.000 0.489 80 P HA -0.157 nan 4.420 nan 0.000 0.223 80 P C 0.638 178.100 177.300 0.270 0.000 1.144 80 P CA 1.337 64.574 63.100 0.227 0.000 0.783 80 P CB 0.299 32.083 31.700 0.139 0.000 0.771 81 D N -1.059 119.442 120.400 0.169 0.000 2.388 81 D HA -0.078 4.562 4.640 0.000 0.000 0.208 81 D C 0.631 177.048 176.300 0.196 0.000 1.035 81 D CA 0.419 54.527 54.000 0.178 0.000 0.875 81 D CB -0.353 40.528 40.800 0.135 0.000 0.984 81 D HN -0.009 nan 8.370 nan 0.000 0.508 82 D N 0.308 120.783 120.400 0.125 0.000 2.379 82 D HA -0.057 4.583 4.640 0.000 0.000 0.243 82 D C -0.218 176.161 176.300 0.131 0.000 1.088 82 D CA 0.221 54.330 54.000 0.181 0.000 0.925 82 D CB -0.530 40.277 40.800 0.012 0.000 0.888 82 D HN 0.225 nan 8.370 nan 0.000 0.529 83 F N 0.844 120.911 119.950 0.195 0.000 2.404 83 F HA 0.437 4.964 4.527 0.000 0.000 0.359 83 F C 0.862 176.747 175.800 0.141 0.000 1.134 83 F CA -0.373 57.731 58.000 0.172 0.000 1.160 83 F CB 0.704 39.767 39.000 0.104 0.000 1.186 83 F HN -0.105 nan 8.300 nan 0.000 0.526 84 A N 1.930 124.947 122.820 0.329 0.000 4.056 84 A HA 0.728 5.048 4.320 0.000 0.000 0.277 84 A C -0.982 176.637 177.584 0.058 0.000 1.037 84 A CA -0.719 51.386 52.037 0.114 0.000 0.572 84 A CB 0.561 19.523 19.000 -0.063 0.000 1.685 84 A HN 0.275 nan 8.150 nan 0.000 0.799 85 T N 0.549 115.011 114.554 -0.153 0.000 2.841 85 T HA 0.672 5.022 4.350 0.000 0.000 0.283 85 T C -1.734 172.738 174.700 -0.380 0.000 1.000 85 T CA 0.124 62.141 62.100 -0.139 0.000 0.977 85 T CB 0.789 69.570 68.868 -0.145 0.000 0.979 85 T HN 0.374 nan 8.240 nan 0.000 0.446 86 Y N 1.321 121.595 120.300 -0.043 0.000 2.364 86 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 86 Y C -0.632 175.302 175.900 0.057 0.000 0.975 86 Y CA -1.087 57.078 58.100 0.108 0.000 1.089 86 Y CB 1.151 39.753 38.460 0.237 0.000 1.192 86 Y HN 0.573 nan 8.280 nan 0.000 0.454 87 Y N 1.865 122.432 120.300 0.445 0.000 2.409 87 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 87 Y C 0.130 176.188 175.900 0.264 0.000 1.033 87 Y CA -1.295 57.016 58.100 0.352 0.000 1.094 87 Y CB 1.536 40.177 38.460 0.302 0.000 1.210 87 Y HN 0.759 nan 8.280 nan 0.000 0.456 88 c N 0.378 119.036 118.600 0.097 0.000 2.529 88 c HA 1.071 5.641 4.570 0.000 0.000 0.329 88 c C 0.177 174.166 174.090 -0.168 0.000 1.194 88 c CA -0.650 55.346 56.329 -0.554 0.000 1.779 88 c CB 0.924 42.609 42.510 -1.375 0.000 2.322 88 c HN 1.094 nan 8.230 nan 0.000 0.500 89 G N 2.256 110.868 108.800 -0.314 0.000 2.698 89 G HA2 0.654 4.614 3.960 0.000 0.000 0.293 89 G HA3 0.654 4.614 3.960 0.000 0.000 0.293 89 G C -1.771 172.863 174.900 -0.443 0.000 1.437 89 G CA -0.605 44.271 45.100 -0.373 0.000 0.852 89 G HN 1.106 nan 8.290 nan 0.000 0.499 90 Q N -1.084 118.470 119.800 -0.411 0.000 2.342 90 Q HA 0.679 5.019 4.340 0.000 0.000 0.267 90 Q C -0.104 175.683 176.000 -0.355 0.000 1.038 90 Q CA -0.707 54.911 55.803 -0.309 0.000 0.832 90 Q CB 2.047 30.682 28.738 -0.171 0.000 1.323 90 Q HN 0.633 nan 8.270 nan 0.000 0.448 91 S N 0.632 116.085 115.700 -0.412 0.000 2.843 91 S HA 0.125 4.595 4.470 0.000 0.000 0.249 91 S C 0.245 174.627 174.600 -0.363 0.000 1.047 91 S CA -0.494 57.160 58.200 -0.910 0.000 1.042 91 S CB -0.445 61.930 63.200 -1.375 0.000 0.936 91 S HN 0.633 nan 8.310 nan 0.000 0.531 92 Y N 3.132 123.299 120.300 -0.221 0.000 2.070 92 Y HA 0.101 4.651 4.550 0.000 0.000 0.279 92 Y C 0.763 176.559 175.900 -0.173 0.000 1.134 92 Y CA 1.863 59.848 58.100 -0.192 0.000 1.113 92 Y CB -0.117 38.358 38.460 0.026 0.000 0.981 92 Y HN 0.336 nan 8.280 nan 0.000 0.487 93 N N -2.356 116.394 118.700 0.083 0.000 3.100 93 N HA 0.202 4.942 4.740 0.000 0.000 0.344 93 N C -1.894 173.575 175.510 -0.070 0.000 1.413 93 N CA -0.546 52.433 53.050 -0.118 0.000 0.752 93 N CB 0.202 38.720 38.487 0.052 0.000 1.519 93 N HN -0.061 nan 8.380 nan 0.000 0.620 94 Y N 0.281 120.549 120.300 -0.054 0.000 2.387 94 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 94 Y C -1.585 174.276 175.900 -0.066 0.000 1.067 94 Y CA -1.696 56.303 58.100 -0.168 0.000 1.114 94 Y CB 0.592 38.917 38.460 -0.225 0.000 1.208 94 Y HN 0.277 nan 8.280 nan 0.000 0.458 95 P HA 0.310 nan 4.420 nan 0.000 0.287 95 P C -1.093 176.283 177.300 0.126 0.000 1.270 95 P CA -0.481 62.648 63.100 0.048 0.000 0.844 95 P CB 0.958 32.660 31.700 0.003 0.000 1.068 96 F N 1.173 121.162 119.950 0.065 0.000 2.538 96 F HA 0.227 4.754 4.527 0.000 0.000 0.371 96 F C 1.566 177.286 175.800 -0.133 0.000 1.087 96 F CA 0.036 57.992 58.000 -0.075 0.000 1.250 96 F CB -0.276 38.666 39.000 -0.097 0.000 1.110 96 F HN 0.262 nan 8.300 nan 0.000 0.570 97 T N 0.537 115.057 114.554 -0.057 0.000 2.916 97 T HA 0.809 5.159 4.350 0.000 0.000 0.292 97 T C -0.920 173.561 174.700 -0.364 0.000 1.055 97 T CA -0.799 61.253 62.100 -0.081 0.000 1.009 97 T CB 1.719 70.603 68.868 0.025 0.000 1.118 97 T HN 0.139 nan 8.240 nan 0.000 0.497 98 F N -0.138 119.828 119.950 0.026 0.000 2.579 98 F HA 0.721 5.248 4.527 0.000 0.000 0.324 98 F C 1.136 176.975 175.800 0.064 0.000 1.058 98 F CA -0.791 57.222 58.000 0.022 0.000 0.944 98 F CB 1.653 40.628 39.000 -0.041 0.000 1.245 98 F HN 1.015 nan 8.300 nan 0.000 0.477 99 G N 0.389 109.360 108.800 0.284 0.000 2.634 99 G HA2 0.242 4.202 3.960 0.000 0.000 0.255 99 G HA3 0.242 4.202 3.960 0.000 0.000 0.255 99 G C 0.568 175.667 174.900 0.333 0.000 1.205 99 G CA -0.427 44.809 45.100 0.227 0.000 0.884 99 G HN 0.687 nan 8.290 nan 0.000 0.549 100 Q N 0.050 119.992 119.800 0.237 0.000 2.291 100 Q HA 0.163 4.503 4.340 0.000 0.000 0.205 100 Q C 0.893 177.037 176.000 0.239 0.000 0.970 100 Q CA 1.221 57.166 55.803 0.237 0.000 0.876 100 Q CB -0.495 28.332 28.738 0.149 0.000 0.935 100 Q HN 1.890 nan 8.270 nan 0.000 0.455 101 G N -0.140 108.742 108.800 0.135 0.000 2.675 101 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 101 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 101 G C -0.975 173.892 174.900 -0.055 0.000 1.215 101 G CA -0.277 44.694 45.100 -0.216 0.000 0.777 101 G HN 0.201 nan 8.290 nan 0.000 0.638 102 T N 1.813 116.358 114.554 -0.015 0.000 2.847 102 T HA 0.489 4.839 4.350 0.000 0.000 0.291 102 T C 0.229 175.008 174.700 0.131 0.000 0.998 102 T CA -0.587 61.574 62.100 0.101 0.000 0.967 102 T CB 1.495 70.471 68.868 0.180 0.000 0.954 102 T HN 0.702 nan 8.240 nan 0.000 0.441 103 K N 3.304 123.771 120.400 0.112 0.000 2.312 103 K HA 0.404 4.724 4.320 0.000 0.000 0.287 103 K C -0.619 176.114 176.600 0.222 0.000 1.062 103 K CA -0.431 55.947 56.287 0.152 0.000 0.934 103 K CB 0.455 33.028 32.500 0.121 0.000 1.027 103 K HN 0.323 nan 8.250 nan 0.000 0.478 104 V N 6.030 126.128 119.914 0.306 0.000 2.270 104 V HA 0.097 4.217 4.120 0.000 0.000 0.263 104 V C -0.334 176.071 176.094 0.518 0.000 1.066 104 V CA -0.637 61.867 62.300 0.339 0.000 0.857 104 V CB 0.155 32.156 31.823 0.296 0.000 1.099 104 V HN 0.830 nan 8.190 nan 0.000 0.476 105 E N 3.636 124.093 120.200 0.428 0.000 2.250 105 E HA 0.636 4.986 4.350 0.000 0.000 0.269 105 E C -0.622 176.152 176.600 0.290 0.000 1.018 105 E CA -0.895 55.719 56.400 0.356 0.000 0.873 105 E CB 1.424 31.314 29.700 0.317 0.000 1.134 105 E HN 0.192 nan 8.360 nan 0.000 0.403 106 V N 1.765 121.522 119.914 -0.261 0.000 2.572 106 V HA 0.067 4.187 4.120 0.000 0.000 0.291 106 V C 0.532 176.540 176.094 -0.143 0.000 1.039 106 V CA -0.264 61.789 62.300 -0.411 0.000 1.055 106 V CB 0.432 31.791 31.823 -0.774 0.000 0.969 106 V HN 0.638 nan 8.190 nan 0.000 0.482 107 K N 4.615 124.994 120.400 -0.034 0.000 2.154 107 K HA 0.672 4.993 4.320 0.000 0.000 0.264 107 K C -0.066 176.389 176.600 -0.241 0.000 1.008 107 K CA -0.604 55.652 56.287 -0.051 0.000 0.937 107 K CB 0.738 33.281 32.500 0.072 0.000 1.002 107 K HN 0.909 nan 8.250 nan 0.000 0.469 108 R N -0.797 119.511 120.500 -0.320 0.000 2.774 108 R HA 0.164 4.504 4.340 0.000 0.000 0.279 108 R C -1.372 174.860 176.300 -0.114 0.000 1.022 108 R CA -0.845 55.078 56.100 -0.295 0.000 0.855 108 R CB -0.105 29.907 30.300 -0.481 0.000 1.279 108 R HN 0.617 nan 8.270 nan 0.000 0.485 109 T N -0.615 113.925 114.554 -0.024 0.000 2.900 109 T HA 0.347 4.697 4.350 0.000 0.000 0.307 109 T C 0.693 175.512 174.700 0.198 0.000 1.065 109 T CA -0.654 61.496 62.100 0.083 0.000 1.105 109 T CB 0.705 69.606 68.868 0.054 0.000 0.979 109 T HN 0.428 nan 8.240 nan 0.000 0.544 110 V N 1.551 121.604 119.914 0.231 0.000 3.032 110 V HA 0.456 4.576 4.120 0.000 0.000 0.307 110 V C 0.752 176.999 176.094 0.255 0.000 1.097 110 V CA 0.226 62.700 62.300 0.291 0.000 1.191 110 V CB 0.184 32.106 31.823 0.165 0.000 0.964 110 V HN 1.336 nan 8.190 nan 0.000 0.494 111 A N 3.363 126.385 122.820 0.336 0.000 2.509 111 A HA 0.751 5.071 4.320 0.000 0.000 0.282 111 A C -0.151 177.624 177.584 0.319 0.000 1.054 111 A CA 0.002 52.198 52.037 0.265 0.000 0.820 111 A CB 0.771 19.900 19.000 0.214 0.000 1.333 111 A HN 1.508 nan 8.150 nan 0.000 0.409 112 A N 4.221 127.196 122.820 0.260 0.000 2.475 112 A HA 0.646 4.966 4.320 0.000 0.000 0.239 112 A C -1.884 175.765 177.584 0.109 0.000 1.087 112 A CA -0.625 51.553 52.037 0.236 0.000 0.779 112 A CB -0.389 18.705 19.000 0.157 0.000 1.036 112 A HN 0.614 nan 8.150 nan 0.000 0.506 113 P HA 0.202 nan 4.420 nan 0.000 0.276 113 P C -0.489 176.828 177.300 0.029 0.000 1.261 113 P CA -0.320 62.816 63.100 0.059 0.000 0.800 113 P CB 1.107 32.727 31.700 -0.133 0.000 1.066 114 S N 0.275 116.023 115.700 0.079 0.000 2.448 114 S HA 0.366 4.836 4.470 0.000 0.000 0.320 114 S C -0.328 174.193 174.600 -0.132 0.000 1.071 114 S CA -0.604 57.590 58.200 -0.009 0.000 1.113 114 S CB -0.253 63.057 63.200 0.183 0.000 0.972 114 S HN 0.153 nan 8.310 nan 0.000 0.465 115 V N 5.937 125.615 119.914 -0.393 0.000 2.567 115 V HA 0.615 4.735 4.120 0.000 0.000 0.289 115 V C -0.774 174.813 176.094 -0.845 0.000 1.049 115 V CA -0.361 61.696 62.300 -0.406 0.000 0.969 115 V CB 0.743 32.402 31.823 -0.274 0.000 0.995 115 V HN 0.782 nan 8.190 nan 0.000 0.471 116 F N 4.129 124.014 119.950 -0.107 0.000 2.581 116 F HA 0.637 5.164 4.527 0.000 0.000 0.311 116 F C -0.477 175.115 175.800 -0.346 0.000 1.113 116 F CA -0.650 57.191 58.000 -0.265 0.000 0.935 116 F CB 1.868 40.679 39.000 -0.315 0.000 1.232 116 F HN 0.345 nan 8.300 nan 0.000 0.445 117 I N 2.941 123.369 120.570 -0.238 0.000 2.441 117 I HA 0.668 4.838 4.170 0.000 0.000 0.295 117 I C -1.764 174.186 176.117 -0.278 0.000 0.994 117 I CA -0.972 60.286 61.300 -0.070 0.000 1.144 117 I CB 0.871 38.969 38.000 0.164 0.000 1.314 117 I HN 0.363 nan 8.210 nan 0.000 0.445 118 F N 8.316 128.400 119.950 0.223 0.000 2.499 118 F HA 0.569 5.096 4.527 0.000 0.000 0.333 118 F C -2.199 173.533 175.800 -0.113 0.000 1.138 118 F CA -1.974 56.040 58.000 0.023 0.000 0.945 118 F CB 1.437 40.461 39.000 0.040 0.000 1.181 118 F HN 0.337 nan 8.300 nan 0.000 0.435 119 P HA 0.164 nan 4.420 nan 0.000 0.274 119 P C -2.636 174.532 177.300 -0.220 0.000 1.237 119 P CA -1.370 61.371 63.100 -0.597 0.000 0.793 119 P CB 0.347 31.335 31.700 -1.187 0.000 0.977 120 P HA 0.011 nan 4.420 nan 0.000 0.271 120 P C 0.215 177.415 177.300 -0.167 0.000 1.216 120 P CA 0.136 63.083 63.100 -0.255 0.000 0.776 120 P CB 0.323 31.733 31.700 -0.482 0.000 0.881 121 S N 1.386 117.012 115.700 -0.122 0.000 2.584 121 S HA 0.055 4.525 4.470 0.000 0.000 0.270 121 S C 0.925 175.491 174.600 -0.055 0.000 1.346 121 S CA -0.362 57.791 58.200 -0.078 0.000 1.018 121 S CB 0.396 63.553 63.200 -0.070 0.000 0.899 121 S HN 0.422 nan 8.310 nan 0.000 0.542 122 D N 0.859 121.244 120.400 -0.025 0.000 2.097 122 D HA -0.141 4.499 4.640 0.000 0.000 0.197 122 D C 1.730 178.023 176.300 -0.011 0.000 0.984 122 D CA 1.359 55.358 54.000 -0.001 0.000 0.826 122 D CB -0.341 40.464 40.800 0.009 0.000 0.973 122 D HN 0.870 nan 8.370 nan 0.000 0.460 123 E N 0.916 121.104 120.200 -0.021 0.000 2.086 123 E HA -0.274 4.076 4.350 0.000 0.000 0.200 123 E C 2.104 178.687 176.600 -0.029 0.000 1.012 123 E CA 1.337 57.723 56.400 -0.023 0.000 0.812 123 E CB 0.012 29.694 29.700 -0.030 0.000 0.743 123 E HN 0.250 nan 8.360 nan 0.000 0.453 124 Q N 0.102 119.875 119.800 -0.044 0.000 2.123 124 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 124 Q C 2.419 178.391 176.000 -0.046 0.000 0.966 124 Q CA 0.728 56.499 55.803 -0.053 0.000 0.845 124 Q CB 0.010 28.701 28.738 -0.078 0.000 0.907 124 Q HN 0.385 nan 8.270 nan 0.000 0.439 125 L N 0.665 121.863 121.223 -0.041 0.000 2.131 125 L HA -0.210 4.130 4.340 0.000 0.000 0.210 125 L C 2.357 179.232 176.870 0.008 0.000 1.092 125 L CA 1.339 56.171 54.840 -0.012 0.000 0.759 125 L CB -0.317 41.758 42.059 0.028 0.000 0.903 125 L HN 0.213 nan 8.230 nan 0.000 0.435 126 K N -0.015 120.387 120.400 0.003 0.000 2.113 126 K HA -0.176 4.144 4.320 0.000 0.000 0.208 126 K C 1.943 178.545 176.600 0.003 0.000 1.047 126 K CA 1.760 58.051 56.287 0.007 0.000 0.928 126 K CB -0.299 32.202 32.500 0.001 0.000 0.716 126 K HN 0.346 nan 8.250 nan 0.000 0.446 127 S N -0.092 115.604 115.700 -0.006 0.000 2.720 127 S HA 0.093 4.563 4.470 0.000 0.000 0.222 127 S C 1.205 175.803 174.600 -0.004 0.000 0.958 127 S CA 0.293 58.488 58.200 -0.008 0.000 0.943 127 S CB -0.132 63.058 63.200 -0.016 0.000 0.779 127 S HN 0.462 nan 8.310 nan 0.000 0.526 128 G N 0.015 108.818 108.800 0.005 0.000 2.179 128 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 128 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 128 G C 0.077 174.980 174.900 0.006 0.000 1.010 128 G CA 0.413 45.521 45.100 0.014 0.000 0.736 128 G HN 0.701 nan 8.290 nan 0.000 0.513 129 T N -0.227 114.317 114.554 -0.017 0.000 2.893 129 T HA 0.765 5.115 4.350 0.000 0.000 0.293 129 T C -0.166 174.478 174.700 -0.093 0.000 1.027 129 T CA 0.359 62.435 62.100 -0.041 0.000 0.988 129 T CB 1.984 70.826 68.868 -0.044 0.000 1.043 129 T HN 1.455 nan 8.240 nan 0.000 0.461 130 A N 1.972 124.710 122.820 -0.138 0.000 2.343 130 A HA 0.764 5.084 4.320 0.000 0.000 0.308 130 A C -0.369 177.056 177.584 -0.265 0.000 1.092 130 A CA -0.688 51.173 52.037 -0.295 0.000 0.751 130 A CB 1.127 19.816 19.000 -0.519 0.000 1.203 130 A HN 0.647 nan 8.150 nan 0.000 0.452 131 S N 1.274 116.819 115.700 -0.259 0.000 2.530 131 S HA 0.518 4.988 4.470 0.000 0.000 0.322 131 S C -0.328 174.150 174.600 -0.204 0.000 1.085 131 S CA -0.474 57.604 58.200 -0.204 0.000 1.096 131 S CB 1.232 64.353 63.200 -0.132 0.000 0.988 131 S HN 0.624 nan 8.310 nan 0.000 0.466 132 V N 3.766 123.531 119.914 -0.249 0.000 2.439 132 V HA 0.541 4.661 4.120 0.000 0.000 0.282 132 V C -0.082 176.022 176.094 0.016 0.000 1.039 132 V CA -0.669 61.555 62.300 -0.127 0.000 0.913 132 V CB 1.346 33.018 31.823 -0.252 0.000 0.983 132 V HN 0.615 nan 8.190 nan 0.000 0.460 133 V N 3.594 123.731 119.914 0.371 0.000 2.555 133 V HA 0.466 4.586 4.120 0.000 0.000 0.302 133 V C -0.308 176.227 176.094 0.736 0.000 1.038 133 V CA -0.473 62.141 62.300 0.523 0.000 0.887 133 V CB 1.905 33.941 31.823 0.355 0.000 0.991 133 V HN 1.039 nan 8.190 nan 0.000 0.434 134 c N 6.412 125.404 118.600 0.653 0.000 2.369 134 c HA 0.790 5.360 4.570 0.000 0.000 0.322 134 c C -0.706 173.558 174.090 0.290 0.000 1.258 134 c CA -0.585 55.931 56.329 0.311 0.000 1.487 134 c CB 0.582 43.011 42.510 -0.134 0.000 2.165 134 c HN 0.847 nan 8.230 nan 0.000 0.483 135 L N 6.588 127.989 121.223 0.296 0.000 2.305 135 L HA 0.736 5.076 4.340 0.000 0.000 0.284 135 L C -1.183 175.846 176.870 0.265 0.000 1.013 135 L CA -0.116 54.922 54.840 0.330 0.000 0.819 135 L CB 1.293 43.638 42.059 0.476 0.000 1.227 135 L HN 0.604 nan 8.230 nan 0.000 0.417 136 L N 5.446 126.811 121.223 0.238 0.000 2.283 136 L HA 0.490 4.830 4.340 0.000 0.000 0.281 136 L C -0.230 176.860 176.870 0.366 0.000 1.033 136 L CA -0.045 54.929 54.840 0.222 0.000 0.848 136 L CB 0.798 42.931 42.059 0.124 0.000 1.226 136 L HN 0.580 nan 8.230 nan 0.000 0.429 137 N N 2.316 121.213 118.700 0.329 0.000 2.479 137 N HA 0.204 4.944 4.740 0.000 0.000 0.285 137 N C -0.323 175.323 175.510 0.226 0.000 1.075 137 N CA -0.353 52.863 53.050 0.277 0.000 0.967 137 N CB 0.484 39.155 38.487 0.306 0.000 1.137 137 N HN 0.490 nan 8.380 nan 0.000 0.472 138 N N 1.338 120.097 118.700 0.097 0.000 2.684 138 N HA -0.252 4.488 4.740 0.000 0.000 0.284 138 N C -1.169 174.386 175.510 0.076 0.000 1.067 138 N CA 0.577 53.632 53.050 0.008 0.000 0.791 138 N CB -1.347 37.155 38.487 0.025 0.000 0.934 138 N HN 0.401 nan 8.380 nan 0.000 0.566 139 F N -1.026 118.954 119.950 0.049 0.000 2.575 139 F HA 0.841 5.368 4.527 0.000 0.000 0.330 139 F C -0.421 175.474 175.800 0.159 0.000 1.056 139 F CA -1.622 56.374 58.000 -0.006 0.000 0.964 139 F CB 1.231 40.055 39.000 -0.294 0.000 1.258 139 F HN 0.078 nan 8.300 nan 0.000 0.484 140 Y N 2.452 122.969 120.300 0.362 0.000 2.482 140 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 140 Y C -2.946 173.278 175.900 0.540 0.000 1.091 140 Y CA -2.377 55.959 58.100 0.393 0.000 1.027 140 Y CB 2.450 41.018 38.460 0.180 0.000 1.306 140 Y HN 0.542 nan 8.280 nan 0.000 0.446 141 P HA 0.157 nan 4.420 nan 0.000 0.277 141 P C 0.118 177.465 177.300 0.078 0.000 1.276 141 P CA -0.124 62.477 63.100 -0.832 0.000 0.788 141 P CB 1.091 32.413 31.700 -0.629 0.000 1.114 142 R N -0.374 120.061 120.500 -0.108 0.000 2.241 142 R HA -0.099 4.241 4.340 0.000 0.000 0.224 142 R C 0.034 176.420 176.300 0.144 0.000 1.101 142 R CA 0.921 56.922 56.100 -0.166 0.000 0.995 142 R CB -0.180 29.640 30.300 -0.800 0.000 0.870 142 R HN 0.485 nan 8.270 nan 0.000 0.463 143 E N 0.153 120.410 120.200 0.096 0.000 2.299 143 E HA 0.274 4.624 4.350 0.000 0.000 0.272 143 E C -1.090 175.568 176.600 0.097 0.000 1.043 143 E CA 0.242 56.678 56.400 0.060 0.000 0.895 143 E CB 1.578 31.279 29.700 0.003 0.000 1.011 143 E HN 0.312 nan 8.360 nan 0.000 0.432 144 A N 3.702 126.518 122.820 -0.007 0.000 2.488 144 A HA 0.462 4.782 4.320 0.000 0.000 0.295 144 A C -1.085 176.439 177.584 -0.100 0.000 1.045 144 A CA -0.870 51.083 52.037 -0.140 0.000 0.703 144 A CB 1.337 20.015 19.000 -0.537 0.000 1.271 144 A HN 0.276 nan 8.150 nan 0.000 0.400 145 K N 2.199 122.542 120.400 -0.096 0.000 2.265 145 K HA 0.604 4.924 4.320 0.000 0.000 0.267 145 K C -1.265 175.276 176.600 -0.098 0.000 0.994 145 K CA -0.206 56.039 56.287 -0.070 0.000 0.860 145 K CB 1.432 33.900 32.500 -0.053 0.000 1.099 145 K HN 0.514 nan 8.250 nan 0.000 0.448 146 V N 4.557 124.423 119.914 -0.080 0.000 2.495 146 V HA 0.393 4.513 4.120 0.000 0.000 0.298 146 V C -0.526 175.511 176.094 -0.095 0.000 1.031 146 V CA -0.790 61.435 62.300 -0.125 0.000 0.871 146 V CB 1.828 33.581 31.823 -0.117 0.000 0.988 146 V HN 0.676 nan 8.190 nan 0.000 0.432 147 Q N 3.137 122.842 119.800 -0.159 0.000 2.274 147 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 147 Q C -1.639 174.283 176.000 -0.129 0.000 1.015 147 Q CA -0.485 55.274 55.803 -0.073 0.000 0.775 147 Q CB 2.551 31.265 28.738 -0.039 0.000 1.256 147 Q HN 0.718 nan 8.270 nan 0.000 0.442 148 W N 2.300 123.606 121.300 0.010 0.000 2.261 148 W HA 0.362 5.022 4.660 0.000 0.000 0.323 148 W C 0.210 176.720 176.519 -0.015 0.000 1.243 148 W CA -0.145 57.212 57.345 0.019 0.000 1.210 148 W CB 0.900 30.390 29.460 0.050 0.000 1.149 148 W HN 0.194 nan 8.180 nan 0.000 0.562 149 K N 2.546 123.064 120.400 0.197 0.000 2.668 149 K HA 0.358 4.678 4.320 0.000 0.000 0.246 149 K C -1.488 175.086 176.600 -0.044 0.000 0.976 149 K CA -0.742 55.572 56.287 0.046 0.000 0.902 149 K CB 1.876 34.365 32.500 -0.018 0.000 1.172 149 K HN 0.137 nan 8.250 nan 0.000 0.452 150 V N 3.225 123.049 119.914 -0.151 0.000 2.383 150 V HA 0.070 4.190 4.120 0.000 0.000 0.275 150 V C 0.048 175.913 176.094 -0.381 0.000 1.036 150 V CA -0.368 61.673 62.300 -0.432 0.000 0.889 150 V CB 1.048 32.525 31.823 -0.577 0.000 0.985 150 V HN 0.820 nan 8.190 nan 0.000 0.459 151 D N 3.780 123.970 120.400 -0.350 0.000 2.686 151 D HA -0.243 4.397 4.640 0.000 0.000 0.235 151 D C 0.792 177.005 176.300 -0.145 0.000 1.160 151 D CA 1.281 55.160 54.000 -0.201 0.000 0.645 151 D CB -1.362 39.352 40.800 -0.144 0.000 1.039 151 D HN 0.987 nan 8.370 nan 0.000 0.423 152 N N -1.742 116.878 118.700 -0.134 0.000 2.716 152 N HA -0.283 4.457 4.740 0.000 0.000 0.250 152 N C -0.710 174.753 175.510 -0.079 0.000 1.033 152 N CA 1.034 54.031 53.050 -0.090 0.000 0.727 152 N CB -0.335 38.111 38.487 -0.067 0.000 0.950 152 N HN 0.528 nan 8.380 nan 0.000 0.541 153 A N 0.593 123.353 122.820 -0.100 0.000 2.273 153 A HA 0.504 4.824 4.320 0.000 0.000 0.315 153 A C 0.085 177.639 177.584 -0.050 0.000 1.256 153 A CA -0.617 51.372 52.037 -0.079 0.000 0.851 153 A CB 0.763 19.694 19.000 -0.115 0.000 1.172 153 A HN 0.257 nan 8.150 nan 0.000 0.508 154 L N 2.370 123.580 121.223 -0.022 0.000 2.543 154 L HA 0.037 4.377 4.340 0.000 0.000 0.285 154 L C 0.435 177.319 176.870 0.023 0.000 1.236 154 L CA 0.946 55.791 54.840 0.009 0.000 0.871 154 L CB 0.183 42.247 42.059 0.008 0.000 1.121 154 L HN 0.709 nan 8.230 nan 0.000 0.501 155 Q N 2.012 121.853 119.800 0.069 0.000 2.195 155 Q HA 0.595 4.935 4.340 0.000 0.000 0.250 155 Q C -0.830 175.211 176.000 0.070 0.000 0.988 155 Q CA -0.534 55.311 55.803 0.070 0.000 0.911 155 Q CB 2.020 30.829 28.738 0.119 0.000 1.258 155 Q HN 0.582 nan 8.270 nan 0.000 0.475 156 S N -1.002 114.728 115.700 0.050 0.000 2.584 156 S HA 0.472 4.942 4.470 0.000 0.000 0.282 156 S C 0.118 174.737 174.600 0.032 0.000 1.138 156 S CA -0.107 58.120 58.200 0.046 0.000 0.987 156 S CB 1.270 64.491 63.200 0.034 0.000 1.137 156 S HN 0.886 nan 8.310 nan 0.000 0.457 157 G N 2.843 111.664 108.800 0.034 0.000 2.176 157 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 157 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 157 G C 0.130 175.034 174.900 0.007 0.000 0.979 157 G CA 0.351 45.464 45.100 0.022 0.000 0.641 157 G HN 0.880 nan 8.290 nan 0.000 0.530 158 N N 0.130 118.827 118.700 -0.006 0.000 2.282 158 N HA 0.380 5.120 4.740 0.000 0.000 0.240 158 N C 0.135 175.594 175.510 -0.085 0.000 1.182 158 N CA 0.566 53.592 53.050 -0.040 0.000 0.874 158 N CB 0.417 38.875 38.487 -0.048 0.000 1.126 158 N HN 1.003 nan 8.380 nan 0.000 0.516 159 S N -0.963 114.714 115.700 -0.037 0.000 2.547 159 S HA 0.569 5.039 4.470 0.000 0.000 0.281 159 S C -0.986 173.643 174.600 0.048 0.000 1.118 159 S CA -0.674 57.508 58.200 -0.030 0.000 0.947 159 S CB 2.429 65.647 63.200 0.029 0.000 1.053 159 S HN 0.148 nan 8.310 nan 0.000 0.482 160 Q N 0.967 120.802 119.800 0.057 0.000 2.433 160 Q HA 0.657 4.997 4.340 0.000 0.000 0.279 160 Q C -1.271 174.798 176.000 0.115 0.000 1.105 160 Q CA -0.857 54.991 55.803 0.074 0.000 0.815 160 Q CB 2.505 31.268 28.738 0.043 0.000 1.403 160 Q HN 0.892 nan 8.270 nan 0.000 0.435 161 E N -0.675 119.590 120.200 0.108 0.000 2.372 161 E HA 0.599 4.949 4.350 0.000 0.000 0.279 161 E C -1.548 175.112 176.600 0.099 0.000 0.946 161 E CA -0.912 55.563 56.400 0.125 0.000 0.769 161 E CB 1.772 31.563 29.700 0.151 0.000 1.230 161 E HN 0.493 nan 8.360 nan 0.000 0.442 162 S N 0.599 116.361 115.700 0.103 0.000 2.536 162 S HA 0.672 5.142 4.470 0.000 0.000 0.287 162 S C -0.682 173.979 174.600 0.101 0.000 1.101 162 S CA -0.722 57.530 58.200 0.087 0.000 0.950 162 S CB 1.698 64.939 63.200 0.068 0.000 1.056 162 S HN 0.390 nan 8.310 nan 0.000 0.481 163 V N 2.963 122.931 119.914 0.091 0.000 2.513 163 V HA 0.588 4.708 4.120 0.000 0.000 0.299 163 V C 0.949 177.099 176.094 0.093 0.000 1.035 163 V CA -0.552 61.808 62.300 0.100 0.000 0.889 163 V CB 1.606 33.476 31.823 0.077 0.000 0.988 163 V HN 1.151 nan 8.190 nan 0.000 0.440 164 T N 1.525 116.137 114.554 0.097 0.000 2.766 164 T HA 0.346 4.696 4.350 0.000 0.000 0.295 164 T C -0.007 174.777 174.700 0.140 0.000 1.024 164 T CA -0.601 61.549 62.100 0.084 0.000 1.018 164 T CB 0.688 69.581 68.868 0.042 0.000 1.002 164 T HN 0.675 nan 8.240 nan 0.000 0.532 165 E N 0.576 120.833 120.200 0.095 0.000 2.331 165 E HA 0.100 4.450 4.350 0.000 0.000 0.272 165 E C 0.091 176.708 176.600 0.029 0.000 1.036 165 E CA -0.470 56.002 56.400 0.118 0.000 0.864 165 E CB 0.675 30.412 29.700 0.061 0.000 1.035 165 E HN 0.649 nan 8.360 nan 0.000 0.408 166 Q N 2.658 122.453 119.800 -0.008 0.000 2.687 166 Q HA -0.177 4.163 4.340 0.000 0.000 0.341 166 Q C -0.515 175.288 176.000 -0.328 0.000 1.074 166 Q CA 0.231 55.706 55.803 -0.548 0.000 1.115 166 Q CB 0.243 28.685 28.738 -0.493 0.000 0.996 166 Q HN 0.402 nan 8.270 nan 0.000 0.397 167 D N 1.482 121.673 120.400 -0.348 0.000 2.443 167 D HA -0.084 4.556 4.640 0.000 0.000 0.234 167 D C 0.399 176.580 176.300 -0.198 0.000 1.172 167 D CA 0.835 54.706 54.000 -0.215 0.000 0.878 167 D CB 0.722 41.406 40.800 -0.193 0.000 1.204 167 D HN 0.564 nan 8.370 nan 0.000 0.453 168 S N 1.630 117.249 115.700 -0.135 0.000 2.622 168 S HA 0.129 4.599 4.470 0.000 0.000 0.236 168 S C 0.913 175.450 174.600 -0.105 0.000 0.956 168 S CA -0.238 57.891 58.200 -0.118 0.000 0.971 168 S CB 0.167 63.322 63.200 -0.076 0.000 0.782 168 S HN 0.553 nan 8.310 nan 0.000 0.468 169 K N 1.050 121.381 120.400 -0.115 0.000 2.606 169 K HA 0.073 4.393 4.320 0.000 0.000 0.199 169 K C 0.034 176.568 176.600 -0.109 0.000 1.403 169 K CA 0.896 57.127 56.287 -0.093 0.000 1.011 169 K CB 0.288 32.747 32.500 -0.068 0.000 1.623 169 K HN 0.350 nan 8.250 nan 0.000 0.512 170 D N -0.101 120.225 120.400 -0.124 0.000 2.440 170 D HA 0.111 4.751 4.640 0.000 0.000 0.216 170 D C -0.471 175.708 176.300 -0.202 0.000 1.150 170 D CA -0.004 53.917 54.000 -0.132 0.000 0.832 170 D CB 0.709 41.455 40.800 -0.090 0.000 0.992 170 D HN 0.069 nan 8.370 nan 0.000 0.502 171 S N -0.319 115.229 115.700 -0.252 0.000 3.462 171 S HA -0.199 4.271 4.470 0.000 0.000 0.370 171 S C 0.635 174.986 174.600 -0.415 0.000 1.028 171 S CA 1.144 59.127 58.200 -0.363 0.000 1.119 171 S CB -2.387 60.569 63.200 -0.406 0.000 0.906 171 S HN 0.831 nan 8.310 nan 0.000 0.471 172 T N -1.877 112.474 114.554 -0.338 0.000 2.910 172 T HA 0.744 5.095 4.350 0.000 0.000 0.279 172 T C -0.517 173.868 174.700 -0.525 0.000 0.989 172 T CA -0.686 61.243 62.100 -0.285 0.000 0.968 172 T CB 0.984 69.774 68.868 -0.130 0.000 1.135 172 T HN 0.133 nan 8.240 nan 0.000 0.562 173 Y N -0.515 119.548 120.300 -0.396 0.000 2.409 173 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 173 Y C 0.192 175.597 175.900 -0.826 0.000 0.973 173 Y CA -0.859 56.883 58.100 -0.597 0.000 1.064 173 Y CB 2.574 40.598 38.460 -0.727 0.000 1.207 173 Y HN 0.702 nan 8.280 nan 0.000 0.452 174 S N 3.744 119.316 115.700 -0.214 0.000 2.473 174 S HA 0.648 5.118 4.470 0.000 0.000 0.307 174 S C -1.155 173.516 174.600 0.119 0.000 1.094 174 S CA -0.688 57.492 58.200 -0.034 0.000 1.070 174 S CB 1.035 64.252 63.200 0.029 0.000 1.019 174 S HN 0.595 nan 8.310 nan 0.000 0.480 175 L N 2.438 123.851 121.223 0.316 0.000 2.333 175 L HA 0.828 5.168 4.340 0.000 0.000 0.269 175 L C -0.594 176.417 176.870 0.235 0.000 1.010 175 L CA -0.226 54.791 54.840 0.295 0.000 0.818 175 L CB 2.057 44.352 42.059 0.393 0.000 1.306 175 L HN 0.633 nan 8.230 nan 0.000 0.430 176 S N 2.012 117.829 115.700 0.195 0.000 2.776 176 S HA 0.443 4.913 4.470 0.000 0.000 0.284 176 S C -1.144 173.582 174.600 0.211 0.000 1.160 176 S CA -0.426 57.894 58.200 0.199 0.000 1.051 176 S CB 1.234 64.529 63.200 0.158 0.000 1.037 176 S HN 0.688 nan 8.310 nan 0.000 0.485 177 S N 3.348 119.215 115.700 0.278 0.000 2.475 177 S HA 0.771 5.241 4.470 0.000 0.000 0.298 177 S C -0.644 174.234 174.600 0.463 0.000 1.119 177 S CA -0.244 58.174 58.200 0.364 0.000 1.085 177 S CB 1.106 64.570 63.200 0.440 0.000 1.028 177 S HN 0.700 nan 8.310 nan 0.000 0.489 178 T N 4.989 119.705 114.554 0.269 0.000 2.809 178 T HA 0.409 4.759 4.350 0.000 0.000 0.284 178 T C -0.989 173.570 174.700 -0.235 0.000 0.992 178 T CA -0.452 61.686 62.100 0.064 0.000 0.957 178 T CB 1.105 69.987 68.868 0.025 0.000 0.942 178 T HN 0.532 nan 8.240 nan 0.000 0.439 179 L N 4.181 124.988 121.223 -0.695 0.000 2.255 179 L HA 0.506 4.846 4.340 0.000 0.000 0.289 179 L C -0.204 176.403 176.870 -0.437 0.000 1.046 179 L CA 0.154 54.491 54.840 -0.839 0.000 0.816 179 L CB 0.502 41.620 42.059 -1.569 0.000 1.197 179 L HN 0.590 nan 8.230 nan 0.000 0.427 180 T N 6.785 121.186 114.554 -0.255 0.000 2.743 180 T HA 0.614 4.964 4.350 0.000 0.000 0.292 180 T C -0.069 174.570 174.700 -0.103 0.000 0.972 180 T CA -0.259 61.745 62.100 -0.161 0.000 0.967 180 T CB 0.477 69.282 68.868 -0.105 0.000 0.926 180 T HN 0.450 nan 8.240 nan 0.000 0.459 181 L N 1.756 122.930 121.223 -0.082 0.000 2.283 181 L HA 0.643 4.983 4.340 0.000 0.000 0.259 181 L C 0.337 177.213 176.870 0.011 0.000 1.027 181 L CA -1.272 53.569 54.840 0.003 0.000 0.828 181 L CB 2.092 44.209 42.059 0.096 0.000 1.380 181 L HN 0.581 nan 8.230 nan 0.000 0.425 182 S N -0.956 114.782 115.700 0.062 0.000 2.616 182 S HA 0.240 4.710 4.470 0.000 0.000 0.277 182 S C 0.626 175.293 174.600 0.112 0.000 1.234 182 S CA -0.801 57.434 58.200 0.059 0.000 1.028 182 S CB 2.109 65.341 63.200 0.055 0.000 0.988 182 S HN 0.712 nan 8.310 nan 0.000 0.522 183 K N 1.532 121.986 120.400 0.089 0.000 2.001 183 K HA -0.282 4.038 4.320 0.000 0.000 0.223 183 K C 2.184 178.892 176.600 0.180 0.000 1.055 183 K CA 1.885 58.256 56.287 0.141 0.000 0.965 183 K CB -1.024 31.529 32.500 0.087 0.000 0.730 183 K HN 0.775 nan 8.250 nan 0.000 0.449 184 A N 1.635 124.520 122.820 0.108 0.000 1.873 184 A HA -0.286 4.034 4.320 0.000 0.000 0.218 184 A C 2.078 179.718 177.584 0.093 0.000 1.193 184 A CA 2.250 54.334 52.037 0.078 0.000 0.629 184 A CB -1.146 17.883 19.000 0.047 0.000 0.826 184 A HN 0.663 nan 8.150 nan 0.000 0.447 185 D N -1.740 118.734 120.400 0.123 0.000 2.154 185 D HA -0.240 4.400 4.640 0.000 0.000 0.190 185 D C 1.762 178.229 176.300 0.278 0.000 1.003 185 D CA 2.129 56.230 54.000 0.168 0.000 0.849 185 D CB -0.334 40.570 40.800 0.173 0.000 0.942 185 D HN 0.555 nan 8.370 nan 0.000 0.446 186 Y N 1.774 122.183 120.300 0.181 0.000 2.097 186 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 186 Y C 2.099 178.159 175.900 0.268 0.000 1.152 186 Y CA 1.963 60.223 58.100 0.266 0.000 1.136 186 Y CB -0.456 38.069 38.460 0.108 0.000 0.975 186 Y HN 0.025 nan 8.280 nan 0.000 0.498 187 E N 0.070 120.242 120.200 -0.047 0.000 2.409 187 E HA -0.141 4.209 4.350 0.000 0.000 0.198 187 E C 1.348 177.857 176.600 -0.152 0.000 1.024 187 E CA 0.653 56.946 56.400 -0.177 0.000 0.861 187 E CB -0.129 29.549 29.700 -0.036 0.000 0.788 187 E HN 0.503 nan 8.360 nan 0.000 0.521 188 K N 0.571 120.873 120.400 -0.164 0.000 2.522 188 K HA 0.055 4.375 4.320 0.000 0.000 0.194 188 K C -0.018 176.116 176.600 -0.777 0.000 1.026 188 K CA 0.325 56.379 56.287 -0.388 0.000 1.119 188 K CB 0.185 32.444 32.500 -0.401 0.000 0.856 188 K HN 0.137 nan 8.250 nan 0.000 0.513 189 H N -1.349 117.679 119.070 -0.069 0.000 2.990 189 H HA 0.172 4.728 4.556 0.000 0.000 0.343 189 H C 0.160 175.422 175.328 -0.108 0.000 1.270 189 H CA -0.677 55.297 56.048 -0.123 0.000 1.118 189 H CB 1.949 31.570 29.762 -0.236 0.000 1.861 189 H HN -0.199 nan 8.280 nan 0.000 0.544 190 K N 0.421 120.818 120.400 -0.006 0.000 2.290 190 K HA 0.233 4.553 4.320 0.000 0.000 0.225 190 K C -0.162 176.412 176.600 -0.043 0.000 1.060 190 K CA 0.262 56.548 56.287 -0.002 0.000 0.903 190 K CB 0.469 32.963 32.500 -0.011 0.000 1.158 190 K HN 0.174 nan 8.250 nan 0.000 0.460 191 V N 2.895 122.712 119.914 -0.161 0.000 2.455 191 V HA 0.140 4.260 4.120 0.000 0.000 0.273 191 V C -0.994 174.839 176.094 -0.435 0.000 1.045 191 V CA -0.146 62.025 62.300 -0.214 0.000 0.976 191 V CB 0.279 32.014 31.823 -0.146 0.000 0.993 191 V HN 0.201 nan 8.190 nan 0.000 0.475 192 Y N 3.150 123.214 120.300 -0.394 0.000 2.328 192 Y HA 0.694 5.244 4.550 0.000 0.000 0.336 192 Y C 0.386 176.163 175.900 -0.205 0.000 0.960 192 Y CA -0.382 57.531 58.100 -0.312 0.000 1.134 192 Y CB 1.812 39.953 38.460 -0.532 0.000 1.166 192 Y HN 0.719 nan 8.280 nan 0.000 0.464 193 A N 1.851 124.699 122.820 0.047 0.000 2.356 193 A HA 0.701 5.021 4.320 0.000 0.000 0.323 193 A C -1.170 176.366 177.584 -0.079 0.000 1.119 193 A CA -0.654 51.374 52.037 -0.015 0.000 0.790 193 A CB 1.146 20.110 19.000 -0.059 0.000 1.273 193 A HN 0.856 nan 8.150 nan 0.000 0.452 194 c N 2.233 120.684 118.600 -0.249 0.000 2.653 194 c HA 0.545 5.115 4.570 0.000 0.000 0.291 194 c C -0.191 173.684 174.090 -0.358 0.000 1.064 194 c CA -0.434 55.563 56.329 -0.552 0.000 1.469 194 c CB -1.106 40.949 42.510 -0.758 0.000 1.861 194 c HN 0.924 nan 8.230 nan 0.000 0.434 195 E N 3.776 123.806 120.200 -0.283 0.000 2.180 195 E HA 0.485 4.835 4.350 0.000 0.000 0.283 195 E C -0.919 175.560 176.600 -0.202 0.000 1.061 195 E CA -0.117 56.165 56.400 -0.196 0.000 0.861 195 E CB 0.970 30.590 29.700 -0.133 0.000 1.056 195 E HN 0.611 nan 8.360 nan 0.000 0.407 196 V N 4.644 124.449 119.914 -0.182 0.000 2.417 196 V HA 0.290 4.410 4.120 0.000 0.000 0.291 196 V C -0.187 175.829 176.094 -0.131 0.000 1.024 196 V CA -0.615 61.579 62.300 -0.176 0.000 0.861 196 V CB 1.891 33.593 31.823 -0.202 0.000 0.985 196 V HN 0.723 nan 8.190 nan 0.000 0.436 197 T N 4.364 118.849 114.554 -0.114 0.000 2.792 197 T HA 0.618 4.968 4.350 0.000 0.000 0.280 197 T C -0.951 173.720 174.700 -0.048 0.000 0.990 197 T CA -0.381 61.673 62.100 -0.076 0.000 0.960 197 T CB 0.859 69.685 68.868 -0.070 0.000 0.939 197 T HN 0.855 nan 8.240 nan 0.000 0.439 198 H N 0.824 119.800 119.070 -0.156 0.000 2.996 198 H HA 0.311 4.867 4.556 0.000 0.000 0.368 198 H C 0.876 176.146 175.328 -0.097 0.000 1.185 198 H CA -0.630 55.317 56.048 -0.168 0.000 1.160 198 H CB 1.739 31.352 29.762 -0.248 0.000 1.820 198 H HN 0.529 nan 8.280 nan 0.000 0.547 199 Q N 2.529 121.877 119.800 -0.753 0.000 2.173 199 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 199 Q C 1.242 177.034 176.000 -0.347 0.000 0.989 199 Q CA 2.034 57.536 55.803 -0.502 0.000 0.872 199 Q CB -0.422 28.026 28.738 -0.482 0.000 0.909 199 Q HN 0.907 nan 8.270 nan 0.000 0.420 200 G N 0.114 108.688 108.800 -0.378 0.000 2.882 200 G HA2 0.125 4.085 3.960 0.000 0.000 0.206 200 G HA3 0.125 4.085 3.960 0.000 0.000 0.206 200 G C 0.074 175.001 174.900 0.045 0.000 1.155 200 G CA -0.124 44.986 45.100 0.015 0.000 0.800 200 G HN 0.174 nan 8.290 nan 0.000 0.524 201 L N 0.910 122.130 121.223 -0.004 0.000 2.333 201 L HA 0.228 4.568 4.340 0.000 0.000 0.280 201 L C 1.710 178.564 176.870 -0.027 0.000 1.004 201 L CA -0.589 54.249 54.840 -0.004 0.000 0.820 201 L CB 2.032 44.089 42.059 -0.004 0.000 1.247 201 L HN 0.168 nan 8.230 nan 0.000 0.416 202 S N 0.998 116.686 115.700 -0.021 0.000 2.400 202 S HA -0.074 4.396 4.470 0.000 0.000 0.232 202 S C 0.665 175.248 174.600 -0.030 0.000 1.025 202 S CA 0.815 59.001 58.200 -0.024 0.000 0.993 202 S CB -0.196 62.994 63.200 -0.018 0.000 0.808 202 S HN 0.727 nan 8.310 nan 0.000 0.478 203 S N -0.092 115.589 115.700 -0.032 0.000 2.537 203 S HA 0.626 5.096 4.470 0.000 0.000 0.270 203 S C -3.514 171.060 174.600 -0.044 0.000 1.142 203 S CA -1.653 56.525 58.200 -0.037 0.000 0.870 203 S CB 0.949 64.129 63.200 -0.033 0.000 1.112 203 S HN 0.016 nan 8.310 nan 0.000 0.466 204 P HA 0.149 nan 4.420 nan 0.000 0.260 204 P C -0.841 176.417 177.300 -0.070 0.000 1.172 204 P CA -0.067 62.996 63.100 -0.063 0.000 0.760 204 P CB 0.304 31.966 31.700 -0.064 0.000 0.773 205 V N 4.814 124.678 119.914 -0.083 0.000 2.465 205 V HA 0.259 4.380 4.120 0.000 0.000 0.279 205 V C 0.530 176.554 176.094 -0.116 0.000 1.045 205 V CA 0.262 62.505 62.300 -0.094 0.000 0.938 205 V CB 1.532 33.294 31.823 -0.102 0.000 0.986 205 V HN 0.536 nan 8.190 nan 0.000 0.467 206 T N 5.616 120.106 114.554 -0.107 0.000 2.885 206 T HA 0.558 4.908 4.350 0.000 0.000 0.285 206 T C -0.648 173.983 174.700 -0.114 0.000 1.019 206 T CA -0.842 61.188 62.100 -0.117 0.000 1.010 206 T CB 1.350 70.162 68.868 -0.093 0.000 1.022 206 T HN 0.424 nan 8.240 nan 0.000 0.466 207 K N 2.422 122.749 120.400 -0.122 0.000 2.578 207 K HA 0.577 4.897 4.320 0.000 0.000 0.250 207 K C -0.821 175.758 176.600 -0.035 0.000 0.955 207 K CA -0.583 55.648 56.287 -0.093 0.000 0.825 207 K CB 2.012 34.428 32.500 -0.140 0.000 1.151 207 K HN 0.847 nan 8.250 nan 0.000 0.432 208 S N 1.598 117.309 115.700 0.018 0.000 2.661 208 S HA 0.861 5.331 4.470 0.000 0.000 0.285 208 S C -0.654 174.051 174.600 0.175 0.000 1.138 208 S CA -0.827 57.405 58.200 0.053 0.000 0.855 208 S CB 1.532 64.716 63.200 -0.026 0.000 1.136 208 S HN 0.456 nan 8.310 nan 0.000 0.484 209 F N -1.252 118.778 119.950 0.133 0.000 2.685 209 F HA 0.751 5.278 4.527 0.000 0.000 0.315 209 F C -1.514 174.394 175.800 0.180 0.000 1.126 209 F CA -1.075 57.005 58.000 0.132 0.000 0.950 209 F CB 1.042 40.123 39.000 0.135 0.000 1.360 209 F HN 0.536 nan 8.300 nan 0.000 0.469 210 N N 1.252 120.176 118.700 0.372 0.000 2.284 210 N HA 0.317 5.057 4.740 0.000 0.000 0.300 210 N C -1.120 174.625 175.510 0.392 0.000 1.047 210 N CA -0.820 52.375 53.050 0.241 0.000 0.821 210 N CB 2.465 41.036 38.487 0.140 0.000 1.337 210 N HN 0.581 nan 8.380 nan 0.000 0.482 211 R N 0.763 121.456 120.500 0.321 0.000 2.486 211 R HA 0.100 4.440 4.340 0.000 0.000 0.303 211 R C 1.161 177.567 176.300 0.177 0.000 0.958 211 R CA 1.504 57.767 56.100 0.271 0.000 1.077 211 R CB -0.140 30.209 30.300 0.081 0.000 0.921 211 R HN 0.950 nan 8.270 nan 0.000 0.406 212 G N 3.417 112.320 108.800 0.172 0.000 5.005 212 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 212 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 212 G C -0.422 174.543 174.900 0.109 0.000 1.536 212 G CA -0.057 45.111 45.100 0.113 0.000 1.060 212 G HN 0.668 nan 8.290 nan 0.000 0.683 213 E N 1.612 121.878 120.200 0.109 0.000 3.197 213 E HA 0.161 4.511 4.350 0.000 0.000 0.251 213 E C 0.983 177.644 176.600 0.102 0.000 0.912 213 E CA 0.308 56.766 56.400 0.096 0.000 0.960 213 E CB 0.166 29.925 29.700 0.099 0.000 0.897 213 E HN 0.620 nan 8.360 nan 0.000 0.550 214 C N 0.000 119.344 119.300 0.073 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.056 59.018 0.063 0.000 1.963 214 C CB 0.000 27.768 27.740 0.046 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568