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 1hcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.204 0.000 0.988 1 M CB 0.000 32.442 32.600 -0.263 0.000 1.302 2 E N 0.618 120.805 120.200 -0.022 0.000 2.072 2 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 2 E C 0.930 177.487 176.600 -0.072 0.000 0.985 2 E CA 1.504 57.882 56.400 -0.036 0.000 0.801 2 E CB -0.077 29.598 29.700 -0.042 0.000 0.750 2 E HN 0.498 nan 8.360 nan 0.000 0.452 3 N N -0.037 118.599 118.700 -0.107 0.000 2.575 3 N HA -0.018 4.722 4.740 -0.000 0.000 0.192 3 N C -0.787 174.296 175.510 -0.713 0.000 1.200 3 N CA 0.554 53.380 53.050 -0.373 0.000 0.897 3 N CB 0.188 38.394 38.487 -0.468 0.000 0.990 3 N HN 0.062 nan 8.380 nan 0.000 0.449 4 F N 0.398 120.278 119.950 -0.116 0.000 2.561 4 F HA 0.217 4.744 4.527 -0.000 0.000 0.313 4 F C -0.155 175.573 175.800 -0.121 0.000 1.126 4 F CA -1.226 56.704 58.000 -0.116 0.000 0.918 4 F CB 1.478 40.394 39.000 -0.139 0.000 1.199 4 F HN -0.128 nan 8.300 nan 0.000 0.444 5 Q N 2.824 122.651 119.800 0.044 0.000 2.360 5 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 5 Q C -1.116 174.878 176.000 -0.009 0.000 0.975 5 Q CA -0.933 54.864 55.803 -0.009 0.000 0.912 5 Q CB 1.333 30.053 28.738 -0.031 0.000 1.212 5 Q HN 0.503 nan 8.270 nan 0.000 0.452 6 K N 2.279 122.639 120.400 -0.065 0.000 2.412 6 K HA 0.016 4.336 4.320 -0.000 0.000 0.284 6 K C 0.938 177.515 176.600 -0.038 0.000 1.046 6 K CA 0.066 56.292 56.287 -0.103 0.000 0.999 6 K CB 1.201 33.515 32.500 -0.310 0.000 0.941 6 K HN 0.697 nan 8.250 nan 0.000 0.474 7 V N 0.441 120.355 119.914 -0.001 0.000 2.685 7 V HA 0.031 4.151 4.120 -0.000 0.000 0.244 7 V C 0.352 176.476 176.094 0.050 0.000 1.054 7 V CA 0.829 63.133 62.300 0.006 0.000 1.076 7 V CB -0.551 31.256 31.823 -0.027 0.000 0.725 7 V HN 0.965 nan 8.190 nan 0.000 0.467 8 E N -0.142 120.125 120.200 0.113 0.000 2.403 8 E HA 0.319 4.669 4.350 -0.000 0.000 0.280 8 E C -1.193 175.576 176.600 0.282 0.000 1.101 8 E CA -0.947 55.553 56.400 0.166 0.000 0.856 8 E CB 1.105 30.866 29.700 0.102 0.000 1.303 8 E HN 0.176 nan 8.360 nan 0.000 0.441 9 K N 2.116 122.652 120.400 0.226 0.000 2.276 9 K HA 0.307 4.627 4.320 -0.000 0.000 0.285 9 K C 0.107 176.713 176.600 0.009 0.000 1.062 9 K CA -0.333 55.974 56.287 0.034 0.000 0.918 9 K CB 0.546 33.026 32.500 -0.033 0.000 1.055 9 K HN 0.625 nan 8.250 nan 0.000 0.477 10 I N 2.675 123.234 120.570 -0.018 0.000 3.226 10 I HA 0.133 4.303 4.170 -0.000 0.000 0.277 10 I C 0.951 177.060 176.117 -0.012 0.000 1.243 10 I CA 0.386 61.704 61.300 0.031 0.000 1.459 10 I CB 0.411 38.467 38.000 0.093 0.000 1.093 10 I HN 0.886 nan 8.210 nan 0.000 0.453 11 G N 0.621 109.380 108.800 -0.067 0.000 2.321 11 G HA2 0.105 4.065 3.960 -0.000 0.000 0.298 11 G HA3 0.105 4.065 3.960 -0.000 0.000 0.298 11 G C -1.413 173.467 174.900 -0.033 0.000 1.385 11 G CA -0.746 44.328 45.100 -0.044 0.000 0.856 11 G HN -0.075 nan 8.290 nan 0.000 0.584 12 E N 0.751 120.962 120.200 0.017 0.000 2.042 12 E HA 0.447 4.797 4.350 -0.000 0.000 0.260 12 E C 0.909 177.597 176.600 0.146 0.000 0.975 12 E CA -0.064 56.418 56.400 0.136 0.000 0.799 12 E CB 1.151 30.833 29.700 -0.031 0.000 1.131 12 E HN 0.773 nan 8.360 nan 0.000 0.423 13 G N 1.397 110.296 108.800 0.165 0.000 2.516 13 G HA2 0.070 4.030 3.960 -0.000 0.000 0.276 13 G HA3 0.070 4.030 3.960 -0.000 0.000 0.276 13 G C 0.977 175.922 174.900 0.074 0.000 1.390 13 G CA -0.147 44.985 45.100 0.053 0.000 1.050 13 G HN 0.271 nan 8.290 nan 0.000 0.519 14 T N -0.724 113.742 114.554 -0.147 0.000 2.770 14 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 14 T C 1.997 176.480 174.700 -0.362 0.000 1.039 14 T CA 1.550 63.450 62.100 -0.333 0.000 1.142 14 T CB -0.286 68.172 68.868 -0.683 0.000 0.868 14 T HN 0.409 nan 8.240 nan 0.000 0.435 15 Y N 1.297 121.563 120.300 -0.057 0.000 2.448 15 Y HA 0.470 5.020 4.550 -0.000 0.000 0.289 15 Y C 1.644 177.303 175.900 -0.403 0.000 1.114 15 Y CA -0.161 57.821 58.100 -0.197 0.000 1.235 15 Y CB -0.067 38.262 38.460 -0.218 0.000 1.045 15 Y HN 0.397 nan 8.280 nan 0.000 0.554 16 G N -1.227 107.307 108.800 -0.444 0.000 2.335 16 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 16 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 16 G C -1.619 172.858 174.900 -0.705 0.000 1.261 16 G CA -0.631 43.905 45.100 -0.941 0.000 0.871 16 G HN -0.152 nan 8.290 nan 0.000 0.491 17 V N -0.440 119.165 119.914 -0.515 0.000 2.924 17 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 17 V C 0.335 176.276 176.094 -0.255 0.000 1.073 17 V CA -0.508 61.615 62.300 -0.296 0.000 1.098 17 V CB 1.236 32.865 31.823 -0.322 0.000 1.000 17 V HN 0.677 nan 8.190 nan 0.000 0.484 18 V N 3.481 123.210 119.914 -0.308 0.000 2.531 18 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 18 V C -1.093 174.839 176.094 -0.270 0.000 1.034 18 V CA -0.560 61.648 62.300 -0.154 0.000 0.865 18 V CB 1.392 33.186 31.823 -0.049 0.000 0.995 18 V HN 0.754 nan 8.190 nan 0.000 0.424 19 Y N 2.223 122.563 120.300 0.066 0.000 2.524 19 Y HA 0.546 5.096 4.550 -0.000 0.000 0.344 19 Y C 0.180 176.107 175.900 0.046 0.000 1.012 19 Y CA -0.958 57.173 58.100 0.051 0.000 1.068 19 Y CB 1.943 40.420 38.460 0.028 0.000 1.249 19 Y HN 0.487 nan 8.280 nan 0.000 0.468 20 K N 1.872 122.386 120.400 0.191 0.000 2.201 20 K HA 0.833 5.153 4.320 -0.000 0.000 0.278 20 K C -1.193 175.405 176.600 -0.003 0.000 1.027 20 K CA -0.264 56.016 56.287 -0.011 0.000 0.909 20 K CB 0.587 32.998 32.500 -0.149 0.000 1.062 20 K HN 0.823 nan 8.250 nan 0.000 0.465 21 A N 3.886 126.682 122.820 -0.040 0.000 2.587 21 A HA 0.511 4.831 4.320 -0.000 0.000 0.293 21 A C -1.513 176.094 177.584 0.038 0.000 1.087 21 A CA -0.905 51.143 52.037 0.019 0.000 0.692 21 A CB 1.492 20.535 19.000 0.073 0.000 1.291 21 A HN 0.820 nan 8.150 nan 0.000 0.407 22 R N 1.585 122.118 120.500 0.056 0.000 2.343 22 R HA 0.277 4.617 4.340 -0.000 0.000 0.320 22 R C -0.807 175.513 176.300 0.033 0.000 0.956 22 R CA -0.602 55.516 56.100 0.030 0.000 0.836 22 R CB 0.743 31.028 30.300 -0.026 0.000 1.151 22 R HN 0.788 nan 8.270 nan 0.000 0.450 23 N N 3.909 122.613 118.700 0.007 0.000 2.431 23 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 23 N C 0.057 175.403 175.510 -0.274 0.000 1.184 23 N CA 0.419 53.283 53.050 -0.311 0.000 0.943 23 N CB 1.018 39.381 38.487 -0.207 0.000 1.080 23 N HN 0.642 nan 8.380 nan 0.000 0.477 24 K N 2.805 122.999 120.400 -0.343 0.000 2.280 24 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 24 K C 1.564 178.054 176.600 -0.184 0.000 1.047 24 K CA 1.187 57.344 56.287 -0.216 0.000 0.942 24 K CB 0.017 32.398 32.500 -0.199 0.000 0.739 24 K HN 0.590 nan 8.250 nan 0.000 0.457 25 L N -1.750 119.338 121.223 -0.225 0.000 2.200 25 L HA 0.062 4.402 4.340 -0.000 0.000 0.200 25 L C 2.341 179.146 176.870 -0.108 0.000 1.072 25 L CA 1.195 55.943 54.840 -0.153 0.000 0.787 25 L CB -1.125 40.841 42.059 -0.155 0.000 0.957 25 L HN -0.060 nan 8.230 nan 0.000 0.459 26 T N -3.736 110.753 114.554 -0.109 0.000 3.054 26 T HA 0.340 4.690 4.350 -0.000 0.000 0.259 26 T C 1.671 176.343 174.700 -0.047 0.000 1.092 26 T CA 0.506 62.571 62.100 -0.060 0.000 1.121 26 T CB -0.113 68.735 68.868 -0.034 0.000 0.912 26 T HN 0.742 nan 8.240 nan 0.000 0.489 27 G N 1.096 109.857 108.800 -0.064 0.000 2.184 27 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 27 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 27 G C -0.101 174.786 174.900 -0.022 0.000 0.975 27 G CA 0.302 45.374 45.100 -0.046 0.000 0.642 27 G HN 0.845 nan 8.290 nan 0.000 0.536 28 E N 0.674 120.870 120.200 -0.006 0.000 2.331 28 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 28 E C 0.885 177.501 176.600 0.027 0.000 1.036 28 E CA -0.021 56.392 56.400 0.022 0.000 0.864 28 E CB 1.316 31.043 29.700 0.045 0.000 1.035 28 E HN 1.100 nan 8.360 nan 0.000 0.408 29 V N 2.829 122.745 119.914 0.002 0.000 2.583 29 V HA 0.667 4.787 4.120 -0.000 0.000 0.287 29 V C -0.169 175.919 176.094 -0.009 0.000 1.051 29 V CA -0.485 61.769 62.300 -0.078 0.000 1.010 29 V CB 1.208 32.890 31.823 -0.236 0.000 0.988 29 V HN 0.476 nan 8.190 nan 0.000 0.478 30 V N 3.542 123.453 119.914 -0.004 0.000 3.159 30 V HA 0.883 5.003 4.120 -0.000 0.000 0.308 30 V C 0.063 176.248 176.094 0.151 0.000 1.190 30 V CA -0.159 62.221 62.300 0.132 0.000 1.037 30 V CB 2.491 34.413 31.823 0.165 0.000 1.060 30 V HN 1.495 nan 8.190 nan 0.000 0.437 31 A N 4.129 127.116 122.820 0.278 0.000 2.252 31 A HA 0.709 5.029 4.320 -0.000 0.000 0.309 31 A C -0.833 176.880 177.584 0.215 0.000 1.285 31 A CA -0.303 51.913 52.037 0.298 0.000 0.900 31 A CB 0.471 19.669 19.000 0.330 0.000 1.157 31 A HN 0.749 nan 8.150 nan 0.000 0.536 32 L N 3.498 124.812 121.223 0.151 0.000 2.280 32 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 32 L C -0.774 176.215 176.870 0.198 0.000 1.023 32 L CA -0.198 54.691 54.840 0.083 0.000 0.819 32 L CB 1.113 43.135 42.059 -0.062 0.000 1.212 32 L HN 0.710 nan 8.230 nan 0.000 0.420 33 K N 5.794 126.324 120.400 0.216 0.000 2.307 33 K HA 0.405 4.725 4.320 -0.000 0.000 0.263 33 K C -0.789 175.896 176.600 0.142 0.000 0.973 33 K CA -0.703 55.694 56.287 0.184 0.000 0.846 33 K CB 2.213 34.850 32.500 0.228 0.000 1.100 33 K HN 0.473 nan 8.250 nan 0.000 0.438 34 K N 3.295 123.737 120.400 0.069 0.000 2.258 34 K HA 0.326 4.646 4.320 -0.000 0.000 0.284 34 K C -0.110 176.347 176.600 -0.238 0.000 1.051 34 K CA -0.597 55.605 56.287 -0.140 0.000 0.923 34 K CB 0.845 33.300 32.500 -0.075 0.000 1.046 34 K HN 0.308 nan 8.250 nan 0.000 0.474 35 I N 4.662 125.030 120.570 -0.336 0.000 2.359 35 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 35 I C 0.570 176.449 176.117 -0.396 0.000 0.987 35 I CA -0.296 60.770 61.300 -0.391 0.000 1.225 35 I CB 0.932 38.583 38.000 -0.581 0.000 1.366 35 I HN 0.666 nan 8.210 nan 0.000 0.466 42 E N 2.667 122.870 120.200 0.004 0.000 2.572 42 E HA 0.323 4.673 4.350 -0.000 0.000 0.220 42 E C 1.154 177.768 176.600 0.024 0.000 0.945 42 E CA 0.513 56.920 56.400 0.013 0.000 1.070 42 E CB 1.400 31.107 29.700 0.012 0.000 1.090 42 E HN 1.231 nan 8.360 nan 0.000 0.506 43 G N 1.290 110.109 108.800 0.031 0.000 2.244 43 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.163 43 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.163 43 G C 0.084 175.031 174.900 0.079 0.000 1.064 43 G CA -0.451 44.689 45.100 0.067 0.000 0.757 43 G HN 0.125 nan 8.290 nan 0.000 0.484 44 V N -0.679 119.246 119.914 0.018 0.000 3.802 44 V HA -0.148 3.972 4.120 -0.000 0.000 0.508 44 V C -0.814 175.245 176.094 -0.058 0.000 0.682 44 V CA 0.335 62.594 62.300 -0.069 0.000 2.028 44 V CB -0.872 30.785 31.823 -0.278 0.000 2.432 44 V HN 0.780 nan 8.190 nan 0.000 0.510 45 P HA 0.137 nan 4.420 nan 0.000 0.267 45 P C 1.121 178.400 177.300 -0.035 0.000 1.209 45 P CA 0.584 63.674 63.100 -0.017 0.000 0.763 45 P CB 1.141 32.842 31.700 0.001 0.000 0.816 46 S N 2.289 117.978 115.700 -0.019 0.000 2.419 46 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 46 S C 1.763 176.347 174.600 -0.027 0.000 1.019 46 S CA 1.853 60.042 58.200 -0.018 0.000 0.982 46 S CB -1.702 61.500 63.200 0.003 0.000 0.789 46 S HN 0.636 nan 8.310 nan 0.000 0.490 47 T N 0.685 115.223 114.554 -0.026 0.000 2.746 47 T HA 0.083 4.433 4.350 -0.000 0.000 0.267 47 T C 2.019 176.683 174.700 -0.061 0.000 1.039 47 T CA 1.145 63.225 62.100 -0.034 0.000 1.142 47 T CB -0.965 67.888 68.868 -0.025 0.000 0.866 47 T HN 0.570 nan 8.240 nan 0.000 0.444 48 A N 1.645 124.426 122.820 -0.065 0.000 1.969 48 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 48 A C 2.390 179.906 177.584 -0.114 0.000 1.169 48 A CA 1.147 53.115 52.037 -0.116 0.000 0.635 48 A CB -0.677 18.308 19.000 -0.024 0.000 0.810 48 A HN 0.495 nan 8.150 nan 0.000 0.445 49 I N -0.478 120.044 120.570 -0.080 0.000 2.226 49 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 49 I C 2.506 178.589 176.117 -0.057 0.000 1.100 49 I CA 1.492 62.749 61.300 -0.072 0.000 1.374 49 I CB -1.232 36.731 38.000 -0.062 0.000 1.057 49 I HN 0.229 nan 8.210 nan 0.000 0.413 50 R N 0.795 121.264 120.500 -0.052 0.000 2.090 50 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 50 R C 2.206 178.471 176.300 -0.058 0.000 1.110 50 R CA 0.709 56.783 56.100 -0.042 0.000 0.973 50 R CB -0.237 30.045 30.300 -0.030 0.000 0.869 50 R HN 0.351 nan 8.270 nan 0.000 0.440 51 E N 0.519 120.667 120.200 -0.086 0.000 2.038 51 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 51 E C 2.101 178.637 176.600 -0.107 0.000 1.000 51 E CA 1.250 57.587 56.400 -0.104 0.000 0.803 51 E CB -0.282 29.319 29.700 -0.164 0.000 0.750 51 E HN 0.344 nan 8.360 nan 0.000 0.448 52 I N 1.326 121.813 120.570 -0.138 0.000 2.208 52 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 52 I C 2.195 178.274 176.117 -0.063 0.000 1.097 52 I CA 0.984 62.218 61.300 -0.109 0.000 1.363 52 I CB -0.251 37.686 38.000 -0.105 0.000 1.051 52 I HN -0.043 nan 8.210 nan 0.000 0.413 53 S N 0.645 116.314 115.700 -0.052 0.000 2.507 53 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 53 S C 1.842 176.424 174.600 -0.031 0.000 0.988 53 S CA 0.809 58.988 58.200 -0.035 0.000 0.944 53 S CB -0.131 63.056 63.200 -0.022 0.000 0.762 53 S HN 0.364 nan 8.310 nan 0.000 0.526 54 L N 0.320 121.522 121.223 -0.035 0.000 2.249 54 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 54 L C 1.842 178.693 176.870 -0.032 0.000 1.090 54 L CA 0.604 55.425 54.840 -0.031 0.000 0.802 54 L CB -0.292 41.748 42.059 -0.030 0.000 0.947 54 L HN 0.295 nan 8.230 nan 0.000 0.453 55 L N -0.168 121.041 121.223 -0.023 0.000 2.275 55 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 55 L C 2.459 179.330 176.870 0.001 0.000 1.119 55 L CA 0.976 55.817 54.840 0.002 0.000 0.790 55 L CB -0.444 41.635 42.059 0.034 0.000 0.919 55 L HN 0.231 nan 8.230 nan 0.000 0.443 56 K N 0.190 120.578 120.400 -0.022 0.000 2.280 56 K HA -0.200 4.120 4.320 -0.000 0.000 0.202 56 K C 1.740 178.332 176.600 -0.014 0.000 1.047 56 K CA 1.175 57.445 56.287 -0.028 0.000 0.942 56 K CB 0.246 32.724 32.500 -0.036 0.000 0.739 56 K HN 0.175 nan 8.250 nan 0.000 0.457 57 E N 0.188 120.379 120.200 -0.015 0.000 2.216 57 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 57 E C -0.110 176.489 176.600 -0.002 0.000 0.973 57 E CA 0.273 56.665 56.400 -0.013 0.000 0.851 57 E CB 0.198 29.884 29.700 -0.023 0.000 0.804 57 E HN 0.174 nan 8.360 nan 0.000 0.477 58 L N 1.397 122.616 121.223 -0.007 0.000 2.385 58 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 58 L C -0.910 176.066 176.870 0.176 0.000 1.125 58 L CA 0.126 55.021 54.840 0.091 0.000 0.890 58 L CB -0.689 41.308 42.059 -0.103 0.000 1.251 58 L HN -0.118 nan 8.230 nan 0.000 0.445 59 N N 2.633 121.384 118.700 0.085 0.000 2.443 59 N HA 0.646 5.386 4.740 -0.000 0.000 0.295 59 N C -0.978 174.315 175.510 -0.363 0.000 1.076 59 N CA -0.484 52.523 53.050 -0.072 0.000 0.919 59 N CB 1.422 39.873 38.487 -0.060 0.000 1.176 59 N HN 0.728 nan 8.380 nan 0.000 0.487 60 H N 0.505 119.290 119.070 -0.474 0.000 3.079 60 H HA 0.271 4.827 4.556 -0.000 0.000 0.356 60 H C -2.335 172.808 175.328 -0.308 0.000 1.221 60 H CA -1.539 54.134 56.048 -0.624 0.000 1.185 60 H CB 1.885 31.049 29.762 -0.998 0.000 1.882 60 H HN 0.338 nan 8.280 nan 0.000 0.543 61 P HA -0.057 nan 4.420 nan 0.000 0.221 61 P C -0.249 177.005 177.300 -0.077 0.000 1.145 61 P CA 1.298 64.236 63.100 -0.270 0.000 0.795 61 P CB 0.201 31.697 31.700 -0.340 0.000 0.775 62 N N -1.274 117.502 118.700 0.128 0.000 2.238 62 N HA 0.208 4.948 4.740 -0.000 0.000 0.222 62 N C -0.196 175.350 175.510 0.060 0.000 1.133 62 N CA -0.023 53.092 53.050 0.108 0.000 0.854 62 N CB 0.261 38.819 38.487 0.119 0.000 1.041 62 N HN 0.127 nan 8.380 nan 0.000 0.510 63 I N 0.852 121.453 120.570 0.052 0.000 2.466 63 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 63 I C -0.282 175.873 176.117 0.064 0.000 1.026 63 I CA -1.159 60.170 61.300 0.049 0.000 1.078 63 I CB 2.227 40.238 38.000 0.018 0.000 1.249 63 I HN -0.237 nan 8.210 nan 0.000 0.429 64 V N 6.487 126.452 119.914 0.086 0.000 2.458 64 V HA -0.059 4.061 4.120 -0.000 0.000 0.287 64 V C 0.745 176.979 176.094 0.234 0.000 1.009 64 V CA 0.078 62.443 62.300 0.108 0.000 1.091 64 V CB 0.145 31.986 31.823 0.030 0.000 0.960 64 V HN 0.669 nan 8.190 nan 0.000 0.476 65 K N 4.653 125.168 120.400 0.191 0.000 2.412 65 K HA 0.149 4.469 4.320 -0.000 0.000 0.281 65 K C -0.370 176.359 176.600 0.216 0.000 1.027 65 K CA -0.647 55.742 56.287 0.171 0.000 0.989 65 K CB 0.480 33.029 32.500 0.083 0.000 0.935 65 K HN 0.519 nan 8.250 nan 0.000 0.475 66 L N 6.870 128.135 121.223 0.070 0.000 2.312 66 L HA 0.097 4.437 4.340 -0.000 0.000 0.287 66 L C 0.231 176.997 176.870 -0.174 0.000 1.091 66 L CA 0.000 54.662 54.840 -0.297 0.000 0.846 66 L CB 0.487 42.368 42.059 -0.296 0.000 1.219 66 L HN 0.787 nan 8.230 nan 0.000 0.439 67 L N 3.198 124.328 121.223 -0.155 0.000 2.044 67 L HA 0.172 4.512 4.340 -0.000 0.000 0.205 67 L C 0.606 177.438 176.870 -0.063 0.000 1.075 67 L CA 1.155 55.960 54.840 -0.058 0.000 0.747 67 L CB -0.639 41.423 42.059 0.004 0.000 0.903 67 L HN 0.622 nan 8.230 nan 0.000 0.435 68 D N -2.353 117.985 120.400 -0.104 0.000 2.583 68 D HA 0.489 5.129 4.640 -0.000 0.000 0.248 68 D C -1.286 174.960 176.300 -0.090 0.000 1.209 68 D CA -0.260 53.706 54.000 -0.056 0.000 0.848 68 D CB 3.272 44.088 40.800 0.027 0.000 1.431 68 D HN -0.363 nan 8.370 nan 0.000 0.436 69 V N 1.665 121.562 119.914 -0.030 0.000 2.483 69 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 69 V C -0.180 175.953 176.094 0.065 0.000 1.027 69 V CA -0.606 61.693 62.300 -0.002 0.000 0.855 69 V CB 1.680 33.500 31.823 -0.005 0.000 0.995 69 V HN 0.388 nan 8.190 nan 0.000 0.424 70 I N 4.485 125.124 120.570 0.115 0.000 2.359 70 I HA 0.368 4.538 4.170 -0.000 0.000 0.284 70 I C -0.061 176.214 176.117 0.263 0.000 1.018 70 I CA -0.258 61.145 61.300 0.172 0.000 1.173 70 I CB 0.869 38.963 38.000 0.156 0.000 1.326 70 I HN 0.709 nan 8.210 nan 0.000 0.462 71 H N 6.059 125.185 119.070 0.093 0.000 2.572 71 H HA 0.389 4.945 4.556 -0.000 0.000 0.248 71 H C -0.968 174.406 175.328 0.077 0.000 1.397 71 H CA -0.316 55.776 56.048 0.074 0.000 1.319 71 H CB 0.594 30.380 29.762 0.041 0.000 1.452 71 H HN 0.445 nan 8.280 nan 0.000 0.535 72 T N 3.102 117.703 114.554 0.079 0.000 2.859 72 T HA 0.041 4.391 4.350 -0.000 0.000 0.281 72 T C 0.069 174.759 174.700 -0.016 0.000 1.005 72 T CA -0.636 61.462 62.100 -0.004 0.000 1.025 72 T CB 1.257 70.166 68.868 0.068 0.000 0.977 72 T HN 0.666 nan 8.240 nan 0.000 0.458 73 E N 2.313 122.469 120.200 -0.073 0.000 2.199 73 E HA -0.223 4.127 4.350 -0.000 0.000 0.208 73 E C 0.130 176.712 176.600 -0.029 0.000 1.310 73 E CA 0.521 56.896 56.400 -0.042 0.000 0.709 73 E CB -1.841 27.866 29.700 0.011 0.000 1.127 73 E HN 0.768 nan 8.360 nan 0.000 0.354 74 N N -1.272 117.362 118.700 -0.110 0.000 2.693 74 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 74 N C -0.696 174.910 175.510 0.160 0.000 1.119 74 N CA 1.590 54.676 53.050 0.060 0.000 0.717 74 N CB -0.125 38.398 38.487 0.059 0.000 1.071 74 N HN 0.234 nan 8.380 nan 0.000 0.555 75 K N 0.225 120.726 120.400 0.168 0.000 2.328 75 K HA 0.541 4.861 4.320 -0.000 0.000 0.246 75 K C -0.499 176.169 176.600 0.113 0.000 0.955 75 K CA -0.608 55.715 56.287 0.060 0.000 0.817 75 K CB 2.008 34.497 32.500 -0.019 0.000 1.208 75 K HN 0.056 nan 8.250 nan 0.000 0.432 76 L N 3.075 124.204 121.223 -0.158 0.000 2.325 76 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 76 L C -1.426 175.245 176.870 -0.331 0.000 1.004 76 L CA -0.831 53.928 54.840 -0.135 0.000 0.823 76 L CB 0.821 42.789 42.059 -0.152 0.000 1.236 76 L HN 0.553 nan 8.230 nan 0.000 0.415 77 Y N 4.416 124.716 120.300 -0.000 0.000 2.391 77 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 77 Y C -0.328 175.542 175.900 -0.050 0.000 0.965 77 Y CA -0.652 57.426 58.100 -0.035 0.000 1.067 77 Y CB 2.014 40.429 38.460 -0.075 0.000 1.199 77 Y HN 0.327 nan 8.280 nan 0.000 0.450 78 L N 4.188 125.479 121.223 0.113 0.000 2.322 78 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 78 L C -0.891 175.932 176.870 -0.080 0.000 1.014 78 L CA -1.197 53.626 54.840 -0.029 0.000 0.815 78 L CB 1.537 43.602 42.059 0.010 0.000 1.247 78 L HN 0.313 nan 8.230 nan 0.000 0.421 79 V N 3.360 123.138 119.914 -0.227 0.000 2.328 79 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 79 V C -0.330 175.628 176.094 -0.226 0.000 1.021 79 V CA -0.272 61.931 62.300 -0.162 0.000 0.838 79 V CB 0.802 32.540 31.823 -0.142 0.000 0.999 79 V HN 0.389 nan 8.190 nan 0.000 0.447 80 F N 2.330 122.311 119.950 0.052 0.000 2.523 80 F HA 0.480 5.007 4.527 0.000 0.000 0.329 80 F C 0.857 176.712 175.800 0.092 0.000 1.061 80 F CA -0.985 57.057 58.000 0.069 0.000 0.967 80 F CB 1.337 40.378 39.000 0.069 0.000 1.218 80 F HN 0.633 nan 8.300 nan 0.000 0.480 81 E N 1.176 121.552 120.200 0.293 0.000 2.415 81 E HA 0.066 4.416 4.350 -0.000 0.000 0.262 81 E C -1.275 175.469 176.600 0.239 0.000 1.038 81 E CA -0.316 56.213 56.400 0.215 0.000 0.921 81 E CB 0.703 30.492 29.700 0.147 0.000 0.950 81 E HN 0.464 nan 8.360 nan 0.000 0.438 82 F N 2.830 122.809 119.950 0.049 0.000 2.404 82 F HA 0.440 4.967 4.527 -0.000 0.000 0.339 82 F C -1.298 174.472 175.800 -0.049 0.000 1.105 82 F CA -0.822 57.171 58.000 -0.012 0.000 1.087 82 F CB 0.772 39.743 39.000 -0.049 0.000 1.143 82 F HN 0.390 nan 8.300 nan 0.000 0.491 83 L N 5.949 126.649 121.223 -0.872 0.000 2.386 83 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 83 L C 0.341 176.586 176.870 -1.043 0.000 0.993 83 L CA -0.399 54.047 54.840 -0.656 0.000 0.819 83 L CB 1.947 43.817 42.059 -0.314 0.000 1.294 83 L HN 0.655 nan 8.230 nan 0.000 0.414 84 H N -0.270 118.465 119.070 -0.560 0.000 2.395 84 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 84 H C 0.223 175.429 175.328 -0.203 0.000 1.070 84 H CA 1.108 56.954 56.048 -0.336 0.000 1.356 84 H CB 0.307 30.026 29.762 -0.072 0.000 1.401 84 H HN 0.509 nan 8.280 nan 0.000 0.524 85 Q N 0.755 120.509 119.800 -0.076 0.000 2.421 85 Q HA 0.230 4.570 4.340 -0.000 0.000 0.280 85 Q C -1.536 174.404 176.000 -0.101 0.000 1.085 85 Q CA -1.051 54.719 55.803 -0.053 0.000 0.807 85 Q CB 2.114 30.850 28.738 -0.004 0.000 1.405 85 Q HN 0.312 nan 8.270 nan 0.000 0.419 86 D N 0.868 121.229 120.400 -0.064 0.000 2.384 86 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 86 D C 0.616 176.902 176.300 -0.023 0.000 1.029 86 D CA -0.738 53.215 54.000 -0.078 0.000 0.990 86 D CB 0.887 41.643 40.800 -0.073 0.000 1.175 86 D HN 0.449 nan 8.370 nan 0.000 0.532 87 L N 0.118 121.317 121.223 -0.040 0.000 2.131 87 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 87 L C 1.941 178.875 176.870 0.107 0.000 1.092 87 L CA 1.770 56.638 54.840 0.046 0.000 0.759 87 L CB -0.777 41.275 42.059 -0.013 0.000 0.903 87 L HN 0.551 nan 8.230 nan 0.000 0.435 88 K N 0.059 120.486 120.400 0.046 0.000 2.057 88 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 88 K C 2.005 178.650 176.600 0.074 0.000 1.049 88 K CA 1.709 58.028 56.287 0.053 0.000 0.931 88 K CB -0.148 32.363 32.500 0.018 0.000 0.714 88 K HN 0.305 nan 8.250 nan 0.000 0.440 89 K N -0.833 119.615 120.400 0.080 0.000 2.057 89 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 89 K C 2.100 178.783 176.600 0.139 0.000 1.050 89 K CA 1.348 57.690 56.287 0.091 0.000 0.935 89 K CB -0.352 32.199 32.500 0.084 0.000 0.715 89 K HN 0.119 nan 8.250 nan 0.000 0.439 90 F N 1.973 121.926 119.950 0.005 0.000 2.134 90 F HA -0.151 4.376 4.527 0.000 0.000 0.299 90 F C 2.135 177.954 175.800 0.032 0.000 1.097 90 F CA 1.442 59.446 58.000 0.006 0.000 1.264 90 F CB -0.165 38.837 39.000 0.003 0.000 1.001 90 F HN -0.067 nan 8.300 nan 0.000 0.479 91 M N -0.275 119.351 119.600 0.043 0.000 2.159 91 M HA -0.214 4.266 4.480 -0.000 0.000 0.263 91 M C 1.620 177.885 176.300 -0.057 0.000 1.063 91 M CA 1.721 56.997 55.300 -0.040 0.000 1.110 91 M CB -0.536 32.098 32.600 0.056 0.000 1.374 91 M HN -0.005 nan 8.290 nan 0.000 0.411 92 D N 0.412 120.806 120.400 -0.009 0.000 2.219 92 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 92 D C 1.897 178.182 176.300 -0.025 0.000 0.970 92 D CA 1.339 55.337 54.000 -0.003 0.000 0.851 92 D CB -0.079 40.735 40.800 0.024 0.000 0.943 92 D HN 0.342 nan 8.370 nan 0.000 0.488 93 A N 0.045 122.834 122.820 -0.051 0.000 1.970 93 A HA -0.000 4.320 4.320 -0.000 0.000 0.216 93 A C 1.954 179.488 177.584 -0.083 0.000 1.170 93 A CA 0.730 52.740 52.037 -0.046 0.000 0.645 93 A CB 0.077 19.069 19.000 -0.013 0.000 0.816 93 A HN 0.075 nan 8.150 nan 0.000 0.447 94 S N -0.025 115.557 115.700 -0.196 0.000 2.618 94 S HA 0.448 4.918 4.470 -0.000 0.000 0.242 94 S C 1.499 176.038 174.600 -0.103 0.000 0.972 94 S CA 0.262 58.361 58.200 -0.167 0.000 1.004 94 S CB 0.230 63.219 63.200 -0.352 0.000 0.778 94 S HN 0.674 nan 8.310 nan 0.000 0.459 95 A N 1.675 124.453 122.820 -0.070 0.000 1.898 95 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 95 A C 1.931 179.492 177.584 -0.039 0.000 1.181 95 A CA 1.060 53.070 52.037 -0.044 0.000 0.620 95 A CB -0.355 18.628 19.000 -0.028 0.000 0.819 95 A HN 0.458 nan 8.150 nan 0.000 0.442 96 L N 0.063 121.264 121.223 -0.037 0.000 2.072 96 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 96 L C 2.894 179.741 176.870 -0.038 0.000 1.079 96 L CA 2.582 57.401 54.840 -0.034 0.000 0.752 96 L CB -1.628 40.412 42.059 -0.031 0.000 0.906 96 L HN 0.692 nan 8.230 nan 0.000 0.436 97 T N -3.450 111.076 114.554 -0.047 0.000 3.044 97 T HA 0.337 4.687 4.350 -0.000 0.000 0.255 97 T C 1.047 175.725 174.700 -0.036 0.000 1.073 97 T CA 0.540 62.612 62.100 -0.047 0.000 1.125 97 T CB 0.330 69.156 68.868 -0.070 0.000 0.908 97 T HN 0.449 nan 8.240 nan 0.000 0.480 98 G N 1.051 109.828 108.800 -0.039 0.000 2.746 98 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.685 98 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.685 98 G C -0.719 174.172 174.900 -0.015 0.000 1.350 98 G CA -0.547 44.536 45.100 -0.029 0.000 0.837 98 G HN 0.648 nan 8.290 nan 0.000 0.564 99 I N 1.839 122.411 120.570 0.004 0.000 2.365 99 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 99 I C -1.706 174.450 176.117 0.065 0.000 1.004 99 I CA -1.872 59.458 61.300 0.050 0.000 1.311 99 I CB 1.557 39.616 38.000 0.100 0.000 1.401 99 I HN 0.244 nan 8.210 nan 0.000 0.491 100 P HA 0.009 nan 4.420 nan 0.000 0.268 100 P C 0.560 177.885 177.300 0.042 0.000 1.205 100 P CA -0.380 62.747 63.100 0.045 0.000 0.771 100 P CB 0.740 32.465 31.700 0.041 0.000 0.858 101 L N 6.585 127.834 121.223 0.045 0.000 2.043 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 101 L C -0.926 175.953 176.870 0.016 0.000 1.075 101 L CA 2.547 57.425 54.840 0.064 0.000 0.752 101 L CB -1.884 40.214 42.059 0.066 0.000 0.891 101 L HN 0.418 nan 8.230 nan 0.000 0.432 102 P HA -0.164 nan 4.420 nan 0.000 0.218 102 P C 1.837 179.090 177.300 -0.078 0.000 1.148 102 P CA 1.109 64.172 63.100 -0.061 0.000 0.822 102 P CB -0.010 31.659 31.700 -0.053 0.000 0.784 103 L N -1.126 120.041 121.223 -0.093 0.000 2.131 103 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 103 L C 2.137 178.851 176.870 -0.260 0.000 1.087 103 L CA 1.461 56.152 54.840 -0.248 0.000 0.767 103 L CB -0.958 40.963 42.059 -0.231 0.000 0.917 103 L HN -0.128 nan 8.230 nan 0.000 0.441 104 I N -0.434 120.113 120.570 -0.039 0.000 2.163 104 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 104 I C 2.519 178.734 176.117 0.164 0.000 1.085 104 I CA 1.626 62.996 61.300 0.118 0.000 1.347 104 I CB -0.356 37.778 38.000 0.224 0.000 1.044 104 I HN 0.297 nan 8.210 nan 0.000 0.408 105 K N 0.403 120.876 120.400 0.121 0.000 2.097 105 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 105 K C 2.346 179.078 176.600 0.220 0.000 1.049 105 K CA 1.686 58.062 56.287 0.148 0.000 0.933 105 K CB -0.061 32.352 32.500 -0.145 0.000 0.717 105 K HN 0.132 nan 8.250 nan 0.000 0.442 106 S N -0.477 115.276 115.700 0.089 0.000 2.355 106 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 106 S C 1.881 176.646 174.600 0.274 0.000 1.031 106 S CA 0.886 59.161 58.200 0.124 0.000 0.993 106 S CB -0.355 62.844 63.200 -0.002 0.000 0.859 106 S HN 0.381 nan 8.310 nan 0.000 0.453 107 Y N 1.132 121.497 120.300 0.108 0.000 2.181 107 Y HA 0.013 4.563 4.550 -0.000 0.000 0.288 107 Y C 2.311 178.251 175.900 0.065 0.000 1.146 107 Y CA 0.514 58.656 58.100 0.070 0.000 1.164 107 Y CB -1.254 37.243 38.460 0.063 0.000 0.982 107 Y HN 0.298 nan 8.280 nan 0.000 0.515 108 L N -0.929 120.454 121.223 0.267 0.000 2.083 108 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 108 L C 2.231 179.155 176.870 0.091 0.000 1.083 108 L CA 1.438 56.370 54.840 0.153 0.000 0.752 108 L CB -1.088 41.028 42.059 0.096 0.000 0.899 108 L HN 0.116 nan 8.230 nan 0.000 0.433 109 F N 0.089 119.985 119.950 -0.090 0.000 2.102 109 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 109 F C 2.482 178.147 175.800 -0.225 0.000 1.105 109 F CA 1.894 59.626 58.000 -0.446 0.000 1.239 109 F CB -0.311 38.456 39.000 -0.387 0.000 0.991 109 F HN 0.207 nan 8.300 nan 0.000 0.474 110 Q N -0.517 119.254 119.800 -0.049 0.000 2.079 110 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 110 Q C 2.144 178.066 176.000 -0.131 0.000 0.974 110 Q CA 1.254 56.998 55.803 -0.098 0.000 0.840 110 Q CB -0.334 28.429 28.738 0.041 0.000 0.898 110 Q HN 0.304 nan 8.270 nan 0.000 0.430 111 L N 0.509 121.683 121.223 -0.083 0.000 2.042 111 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 111 L C 2.124 178.916 176.870 -0.130 0.000 1.076 111 L CA 1.664 56.455 54.840 -0.082 0.000 0.749 111 L CB -0.954 41.080 42.059 -0.042 0.000 0.893 111 L HN 0.267 nan 8.230 nan 0.000 0.432 112 L N -1.462 119.651 121.223 -0.183 0.000 2.201 112 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 112 L C 2.557 179.264 176.870 -0.271 0.000 1.105 112 L CA 0.837 55.550 54.840 -0.210 0.000 0.775 112 L CB -0.354 41.563 42.059 -0.237 0.000 0.913 112 L HN 0.394 nan 8.230 nan 0.000 0.440 113 Q N -0.444 119.150 119.800 -0.343 0.000 2.046 113 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 113 Q C 2.346 178.119 176.000 -0.379 0.000 0.975 113 Q CA 1.427 57.045 55.803 -0.309 0.000 0.836 113 Q CB -0.356 28.238 28.738 -0.240 0.000 0.896 113 Q HN 0.589 nan 8.270 nan 0.000 0.428 114 G N 0.736 109.329 108.800 -0.345 0.000 2.418 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 114 G C 1.318 176.032 174.900 -0.311 0.000 1.158 114 G CA 0.470 45.322 45.100 -0.414 0.000 0.771 114 G HN 0.116 nan 8.290 nan 0.000 0.545 115 L N 1.419 122.500 121.223 -0.238 0.000 1.994 115 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 115 L C 3.308 179.923 176.870 -0.424 0.000 1.071 115 L CA 1.742 56.375 54.840 -0.346 0.000 0.745 115 L CB -1.152 40.734 42.059 -0.288 0.000 0.892 115 L HN 0.290 nan 8.230 nan 0.000 0.431 116 A N -1.068 121.611 122.820 -0.236 0.000 1.892 116 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 116 A C 2.318 179.856 177.584 -0.076 0.000 1.188 116 A CA 2.097 54.069 52.037 -0.107 0.000 0.631 116 A CB -1.138 17.812 19.000 -0.082 0.000 0.822 116 A HN 0.441 nan 8.150 nan 0.000 0.447 117 F N 0.483 120.275 119.950 -0.264 0.000 2.069 117 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 117 F C 2.472 178.247 175.800 -0.041 0.000 1.113 117 F CA 1.855 59.745 58.000 -0.183 0.000 1.214 117 F CB -0.780 37.983 39.000 -0.396 0.000 0.978 117 F HN 0.298 nan 8.300 nan 0.000 0.474 118 C N 0.169 119.285 119.300 -0.306 0.000 2.429 118 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 118 C C 2.668 177.661 174.990 0.005 0.000 1.262 118 C CA 1.137 59.957 59.018 -0.330 0.000 1.733 118 C CB -1.645 25.684 27.740 -0.684 0.000 2.010 118 C HN 0.538 nan 8.230 nan 0.000 0.483 119 H N 1.319 120.357 119.070 -0.053 0.000 2.421 119 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 119 H C 2.499 177.782 175.328 -0.075 0.000 1.087 119 H CA 1.870 57.920 56.048 0.004 0.000 1.330 119 H CB -0.647 29.140 29.762 0.041 0.000 1.388 119 H HN 0.616 nan 8.280 nan 0.000 0.526 120 S N -0.411 115.255 115.700 -0.057 0.000 2.453 120 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 120 S C 1.296 175.684 174.600 -0.353 0.000 1.005 120 S CA 0.851 58.925 58.200 -0.211 0.000 0.949 120 S CB -0.320 62.706 63.200 -0.289 0.000 0.774 120 S HN 0.532 nan 8.310 nan 0.000 0.510 121 H N 1.080 120.037 119.070 -0.189 0.000 2.517 121 H HA 0.437 4.993 4.556 -0.000 0.000 0.282 121 H C 0.213 175.496 175.328 -0.076 0.000 1.023 121 H CA -0.224 55.721 56.048 -0.172 0.000 1.169 121 H CB 0.108 29.696 29.762 -0.290 0.000 1.454 121 H HN 0.272 nan 8.280 nan 0.000 0.556 122 R N -0.911 119.612 120.500 0.038 0.000 3.651 122 R HA -0.125 4.215 4.340 -0.000 0.000 0.292 122 R C -1.103 175.259 176.300 0.104 0.000 1.161 122 R CA 0.422 56.553 56.100 0.052 0.000 0.787 122 R CB -2.356 27.961 30.300 0.027 0.000 1.249 122 R HN 0.050 nan 8.270 nan 0.000 0.476 123 V N 2.012 122.030 119.914 0.175 0.000 2.370 123 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 123 V C 0.594 176.998 176.094 0.516 0.000 1.023 123 V CA -0.585 61.873 62.300 0.264 0.000 0.857 123 V CB 1.491 33.437 31.823 0.205 0.000 0.985 123 V HN 0.146 nan 8.190 nan 0.000 0.443 124 L N 3.343 124.792 121.223 0.377 0.000 2.352 124 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 124 L C 1.095 177.974 176.870 0.015 0.000 1.034 124 L CA -0.639 54.397 54.840 0.328 0.000 0.806 124 L CB 1.318 43.479 42.059 0.171 0.000 1.244 124 L HN 0.714 nan 8.230 nan 0.000 0.447 125 H N 0.726 119.544 119.070 -0.421 0.000 2.361 125 H HA 0.100 4.656 4.556 -0.000 0.000 0.308 125 H C 1.553 176.724 175.328 -0.262 0.000 1.053 125 H CA 0.903 56.488 56.048 -0.772 0.000 1.377 125 H CB 0.504 29.660 29.762 -1.009 0.000 1.434 125 H HN 0.608 nan 8.280 nan 0.000 0.548 126 R N -0.295 120.258 120.500 0.089 0.000 3.785 126 R HA -0.197 4.143 4.340 -0.000 0.000 0.476 126 R C -0.876 175.483 176.300 0.098 0.000 0.905 126 R CA 1.491 57.631 56.100 0.067 0.000 1.412 126 R CB -1.653 28.678 30.300 0.052 0.000 2.077 126 R HN 0.548 nan 8.270 nan 0.000 0.504 127 D N 0.341 120.901 120.400 0.267 0.000 2.940 127 D HA 0.280 4.920 4.640 -0.000 0.000 0.366 127 D C -0.228 176.006 176.300 -0.109 0.000 1.446 127 D CA -0.248 53.837 54.000 0.142 0.000 0.780 127 D CB 0.228 41.132 40.800 0.173 0.000 1.206 127 D HN 0.204 nan 8.370 nan 0.000 0.454 128 L N 1.730 122.752 121.223 -0.335 0.000 2.490 128 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 128 L C 0.492 177.145 176.870 -0.362 0.000 1.201 128 L CA 0.648 55.181 54.840 -0.511 0.000 0.869 128 L CB 0.396 42.231 42.059 -0.374 0.000 1.123 128 L HN 0.185 nan 8.230 nan 0.000 0.484 129 K N 2.157 122.284 120.400 -0.455 0.000 2.597 129 K HA 0.381 4.701 4.320 -0.000 0.000 0.282 129 K C -2.791 173.546 176.600 -0.438 0.000 0.975 129 K CA -1.446 54.449 56.287 -0.653 0.000 0.867 129 K CB 1.345 33.642 32.500 -0.337 0.000 1.465 129 K HN -0.065 nan 8.250 nan 0.000 0.417 130 P HA -0.218 nan 4.420 nan 0.000 0.216 130 P C 0.803 178.024 177.300 -0.132 0.000 1.150 130 P CA 1.469 64.456 63.100 -0.188 0.000 0.843 130 P CB 0.146 31.798 31.700 -0.079 0.000 0.787 131 Q N -0.977 118.749 119.800 -0.123 0.000 2.291 131 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 131 Q C 0.664 176.601 176.000 -0.104 0.000 0.976 131 Q CA 1.303 57.050 55.803 -0.093 0.000 0.875 131 Q CB -0.604 28.085 28.738 -0.081 0.000 0.927 131 Q HN 0.468 nan 8.270 nan 0.000 0.450 132 N N -0.731 117.893 118.700 -0.127 0.000 2.321 132 N HA 0.120 4.860 4.740 -0.000 0.000 0.242 132 N C -1.043 174.398 175.510 -0.114 0.000 1.141 132 N CA -0.037 52.951 53.050 -0.104 0.000 0.864 132 N CB 0.450 38.911 38.487 -0.044 0.000 1.100 132 N HN -0.067 nan 8.380 nan 0.000 0.510 133 L N 1.199 122.340 121.223 -0.137 0.000 2.298 133 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 133 L C -0.551 176.219 176.870 -0.167 0.000 1.013 133 L CA -0.809 53.941 54.840 -0.150 0.000 0.824 133 L CB 1.260 43.220 42.059 -0.165 0.000 1.221 133 L HN 0.184 nan 8.230 nan 0.000 0.418 134 L N 5.104 126.221 121.223 -0.176 0.000 2.325 134 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 134 L C -0.070 176.656 176.870 -0.239 0.000 1.023 134 L CA -0.787 53.936 54.840 -0.194 0.000 0.811 134 L CB 1.885 43.836 42.059 -0.181 0.000 1.249 134 L HN 0.521 nan 8.230 nan 0.000 0.431 135 I N -0.194 120.225 120.570 -0.251 0.000 2.740 135 I HA 0.642 4.812 4.170 -0.000 0.000 0.303 135 I C -0.814 175.193 176.117 -0.184 0.000 1.044 135 I CA -0.659 60.470 61.300 -0.286 0.000 1.064 135 I CB 2.071 39.821 38.000 -0.416 0.000 1.249 135 I HN 0.629 nan 8.210 nan 0.000 0.433 136 N N 1.364 119.981 118.700 -0.137 0.000 2.619 136 N HA 0.344 5.084 4.740 -0.000 0.000 0.294 136 N C 0.565 176.031 175.510 -0.072 0.000 1.279 136 N CA -0.176 52.829 53.050 -0.075 0.000 0.867 136 N CB 0.714 39.179 38.487 -0.035 0.000 1.329 136 N HN 0.751 nan 8.380 nan 0.000 0.557 137 T N -3.264 111.260 114.554 -0.050 0.000 3.035 137 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 137 T C 0.558 175.244 174.700 -0.023 0.000 1.109 137 T CA 1.016 63.089 62.100 -0.046 0.000 1.119 137 T CB -0.402 68.440 68.868 -0.042 0.000 0.900 137 T HN 0.653 nan 8.240 nan 0.000 0.503 138 E N 0.851 121.043 120.200 -0.013 0.000 2.437 138 E HA 0.408 4.758 4.350 -0.000 0.000 0.189 138 E C 1.305 177.915 176.600 0.016 0.000 1.054 138 E CA 0.073 56.474 56.400 0.001 0.000 0.874 138 E CB -0.035 29.666 29.700 0.002 0.000 1.011 138 E HN 0.603 nan 8.360 nan 0.000 0.474 139 G N 0.634 109.450 108.800 0.028 0.000 2.141 139 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 139 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 139 G C 0.254 175.250 174.900 0.160 0.000 0.982 139 G CA -0.022 45.133 45.100 0.091 0.000 0.662 139 G HN 0.455 nan 8.290 nan 0.000 0.527 140 A N -0.546 122.313 122.820 0.065 0.000 2.282 140 A HA 0.906 5.226 4.320 -0.000 0.000 0.319 140 A C -0.086 177.433 177.584 -0.108 0.000 1.121 140 A CA -0.174 51.873 52.037 0.017 0.000 0.836 140 A CB 1.291 20.280 19.000 -0.018 0.000 1.146 140 A HN 1.413 nan 8.150 nan 0.000 0.494 141 I N 0.160 120.633 120.570 -0.163 0.000 2.607 141 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 141 I C -1.124 174.892 176.117 -0.168 0.000 1.129 141 I CA -0.486 60.622 61.300 -0.319 0.000 1.042 141 I CB 1.792 39.411 38.000 -0.635 0.000 1.242 141 I HN 0.718 nan 8.210 nan 0.000 0.421 142 K N 7.070 127.380 120.400 -0.149 0.000 2.426 142 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 142 K C -1.546 175.025 176.600 -0.048 0.000 0.941 142 K CA -0.860 55.384 56.287 -0.072 0.000 0.808 142 K CB 2.663 35.133 32.500 -0.050 0.000 1.265 142 K HN 0.441 nan 8.250 nan 0.000 0.432 143 L N 2.140 123.381 121.223 0.029 0.000 2.281 143 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 143 L C 0.066 177.024 176.870 0.145 0.000 1.074 143 L CA -0.297 54.613 54.840 0.117 0.000 0.817 143 L CB 1.207 43.443 42.059 0.294 0.000 1.168 143 L HN 0.690 nan 8.230 nan 0.000 0.434 144 A N 1.770 124.642 122.820 0.087 0.000 2.306 144 A HA 0.579 4.899 4.320 -0.000 0.000 0.330 144 A C 0.058 177.675 177.584 0.056 0.000 1.146 144 A CA -0.455 51.573 52.037 -0.016 0.000 0.827 144 A CB 0.632 19.548 19.000 -0.140 0.000 1.178 144 A HN 0.833 nan 8.150 nan 0.000 0.490 145 D N -1.155 119.154 120.400 -0.152 0.000 2.870 145 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 145 D C -0.469 175.698 176.300 -0.221 0.000 1.147 145 D CA 1.166 55.096 54.000 -0.116 0.000 0.757 145 D CB -1.733 39.041 40.800 -0.043 0.000 1.091 145 D HN 0.426 nan 8.370 nan 0.000 0.429 146 F N 0.643 120.492 119.950 -0.169 0.000 2.529 146 F HA 0.380 4.907 4.527 -0.000 0.000 0.365 146 F C 1.937 177.651 175.800 -0.144 0.000 1.102 146 F CA 1.775 59.644 58.000 -0.219 0.000 1.271 146 F CB 0.756 39.777 39.000 0.034 0.000 1.120 146 F HN 0.191 nan 8.300 nan 0.000 0.579 147 G N 3.875 112.643 108.800 -0.054 0.000 2.245 147 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 147 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 147 G C 0.944 175.784 174.900 -0.100 0.000 0.985 147 G CA 0.498 45.615 45.100 0.030 0.000 0.625 147 G HN 0.596 nan 8.290 nan 0.000 0.536 148 L N 1.135 122.284 121.223 -0.123 0.000 2.141 148 L HA 0.340 4.680 4.340 -0.000 0.000 0.209 148 L C 3.189 179.968 176.870 -0.152 0.000 1.094 148 L CA 2.621 57.348 54.840 -0.189 0.000 0.763 148 L CB -0.981 41.110 42.059 0.053 0.000 0.908 148 L HN 0.550 nan 8.230 nan 0.000 0.437 149 A N -0.512 122.305 122.820 -0.006 0.000 1.902 149 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 149 A C 2.536 180.136 177.584 0.026 0.000 1.181 149 A CA 1.768 53.869 52.037 0.107 0.000 0.623 149 A CB -0.536 18.520 19.000 0.094 0.000 0.818 149 A HN 0.404 nan 8.150 nan 0.000 0.443 150 R N -0.274 120.202 120.500 -0.040 0.000 2.075 150 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 150 R C 2.245 178.455 176.300 -0.149 0.000 1.126 150 R CA 1.499 57.570 56.100 -0.047 0.000 0.963 150 R CB -0.447 29.836 30.300 -0.029 0.000 0.858 150 R HN 0.397 nan 8.270 nan 0.000 0.435 151 A N 0.682 123.298 122.820 -0.340 0.000 1.873 151 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 151 A C 0.263 177.515 177.584 -0.553 0.000 1.186 151 A CA 0.844 52.527 52.037 -0.590 0.000 0.616 151 A CB -0.087 18.294 19.000 -1.031 0.000 0.823 151 A HN 0.306 nan 8.150 nan 0.000 0.442 152 F N -0.077 119.771 119.950 -0.170 0.000 2.513 152 F HA 0.547 5.074 4.527 -0.000 0.000 0.358 152 F C 0.865 176.678 175.800 0.022 0.000 1.118 152 F CA -1.508 56.393 58.000 -0.165 0.000 1.037 152 F CB 0.332 39.041 39.000 -0.485 0.000 1.276 152 F HN 0.125 nan 8.300 nan 0.000 0.446 153 G N 1.857 110.779 108.800 0.202 0.000 2.109 153 G HA2 0.137 4.097 3.960 -0.000 0.000 0.249 153 G HA3 0.137 4.097 3.960 -0.000 0.000 0.249 153 G C 0.140 175.196 174.900 0.260 0.000 1.126 153 G CA -0.346 44.870 45.100 0.193 0.000 0.923 153 G HN 0.739 nan 8.290 nan 0.000 0.439 154 V N 6.679 126.738 119.914 0.241 0.000 2.555 154 V HA 0.106 4.226 4.120 -0.000 0.000 0.299 154 V C -0.734 175.421 176.094 0.102 0.000 1.012 154 V CA -1.297 61.110 62.300 0.179 0.000 1.180 154 V CB 0.145 32.035 31.823 0.111 0.000 0.887 154 V HN 0.771 nan 8.190 nan 0.000 0.476 155 P HA 0.123 nan 4.420 nan 0.000 0.274 155 P C 0.621 177.920 177.300 -0.001 0.000 1.256 155 P CA -0.081 63.038 63.100 0.032 0.000 0.795 155 P CB 1.768 33.478 31.700 0.016 0.000 1.038 156 V N 0.694 120.609 119.914 0.003 0.000 2.500 156 V HA 0.091 4.211 4.120 -0.000 0.000 0.243 156 V C 0.892 176.972 176.094 -0.024 0.000 1.039 156 V CA 1.035 63.330 62.300 -0.008 0.000 1.053 156 V CB -0.222 31.602 31.823 0.003 0.000 0.695 156 V HN 0.422 nan 8.190 nan 0.000 0.463 157 R N 1.254 121.743 120.500 -0.018 0.000 2.599 157 R HA 0.434 4.774 4.340 -0.000 0.000 0.295 157 R C -0.003 176.263 176.300 -0.057 0.000 0.963 157 R CA 0.171 56.252 56.100 -0.031 0.000 0.883 157 R CB 1.658 31.965 30.300 0.011 0.000 1.171 157 R HN 0.527 nan 8.270 nan 0.000 0.450 158 T N -1.011 113.487 114.554 -0.094 0.000 2.698 158 T HA -0.018 4.332 4.350 -0.000 0.000 0.295 158 T C 1.480 176.093 174.700 -0.144 0.000 1.007 158 T CA -0.254 61.796 62.100 -0.083 0.000 0.980 158 T CB 0.161 68.971 68.868 -0.096 0.000 1.036 158 T HN 0.665 nan 8.240 nan 0.000 0.526 159 Y N -0.610 119.572 120.300 -0.198 0.000 2.483 159 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 159 Y C 2.093 177.780 175.900 -0.355 0.000 1.143 159 Y CA 0.887 58.845 58.100 -0.236 0.000 1.289 159 Y CB -1.597 36.771 38.460 -0.152 0.000 0.983 159 Y HN 0.739 nan 8.280 nan 0.000 0.556 160 T N -3.536 110.418 114.554 -1.000 0.000 3.134 160 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 160 T C 0.243 174.689 174.700 -0.423 0.000 1.027 160 T CA 0.291 61.940 62.100 -0.752 0.000 0.913 160 T CB -0.673 67.759 68.868 -0.727 0.000 1.046 160 T HN 0.675 nan 8.240 nan 0.000 0.553 161 H N -0.388 118.562 119.070 -0.200 0.000 3.428 161 H HA -0.116 4.440 4.556 -0.000 0.000 0.204 161 H C -0.408 174.849 175.328 -0.117 0.000 1.078 161 H CA 0.970 56.945 56.048 -0.121 0.000 1.183 161 H CB -2.081 27.625 29.762 -0.094 0.000 1.132 161 H HN 0.634 nan 8.280 nan 0.000 0.323 162 E N 1.807 121.950 120.200 -0.096 0.000 2.417 162 E HA 0.290 4.640 4.350 -0.000 0.000 0.261 162 E C 0.405 176.957 176.600 -0.080 0.000 1.000 162 E CA -0.092 56.253 56.400 -0.092 0.000 0.919 162 E CB 1.189 30.810 29.700 -0.132 0.000 0.955 162 E HN 0.036 nan 8.360 nan 0.000 0.455 163 V N 4.367 124.239 119.914 -0.069 0.000 2.479 163 V HA -0.025 4.095 4.120 -0.000 0.000 0.281 163 V C 0.430 176.460 176.094 -0.106 0.000 1.031 163 V CA -0.343 61.915 62.300 -0.070 0.000 1.038 163 V CB 0.824 32.611 31.823 -0.060 0.000 0.981 163 V HN 0.434 nan 8.190 nan 0.000 0.478 164 V N 4.616 124.473 119.914 -0.095 0.000 2.585 164 V HA 0.041 4.161 4.120 -0.000 0.000 0.296 164 V C 0.990 177.002 176.094 -0.137 0.000 1.035 164 V CA 0.305 62.538 62.300 -0.112 0.000 1.084 164 V CB 1.388 33.160 31.823 -0.084 0.000 0.953 164 V HN 1.025 nan 8.190 nan 0.000 0.483 165 T N 5.112 119.547 114.554 -0.198 0.000 2.916 165 T HA 0.137 4.487 4.350 -0.000 0.000 0.303 165 T C 0.613 175.234 174.700 -0.132 0.000 1.025 165 T CA -0.249 61.662 62.100 -0.315 0.000 1.142 165 T CB 0.185 68.744 68.868 -0.515 0.000 0.947 165 T HN 0.445 nan 8.240 nan 0.000 0.544 166 L N 5.155 126.330 121.223 -0.080 0.000 2.616 166 L HA 0.319 4.659 4.340 -0.000 0.000 0.229 166 L C 1.385 178.366 176.870 0.186 0.000 1.110 166 L CA 0.272 55.152 54.840 0.067 0.000 0.884 166 L CB -0.537 41.572 42.059 0.084 0.000 1.115 166 L HN 0.749 nan 8.230 nan 0.000 0.481 167 W N -0.472 120.726 121.300 -0.171 0.000 2.331 167 W HA -0.219 4.441 4.660 0.000 0.000 0.291 167 W C 1.630 177.858 176.519 -0.484 0.000 1.214 167 W CA 0.875 57.979 57.345 -0.401 0.000 1.228 167 W CB -1.245 27.790 29.460 -0.709 0.000 1.135 167 W HN 0.245 nan 8.180 nan 0.000 0.537 168 Y N -0.840 119.680 120.300 0.367 0.000 2.555 168 Y HA 0.275 4.825 4.550 -0.000 0.000 0.259 168 Y C 1.151 177.253 175.900 0.336 0.000 1.179 168 Y CA -0.783 57.514 58.100 0.329 0.000 1.230 168 Y CB -0.606 37.973 38.460 0.198 0.000 1.146 168 Y HN -0.304 nan 8.280 nan 0.000 0.526 169 R N 1.890 122.564 120.500 0.291 0.000 2.347 169 R HA 0.515 4.855 4.340 -0.000 0.000 0.304 169 R C 0.194 176.450 176.300 -0.075 0.000 1.072 169 R CA -0.178 55.990 56.100 0.115 0.000 0.980 169 R CB 0.367 30.685 30.300 0.029 0.000 0.986 169 R HN 0.248 nan 8.270 nan 0.000 0.448 170 A N 6.699 129.344 122.820 -0.291 0.000 2.498 170 A HA 0.177 4.497 4.320 -0.000 0.000 0.239 170 A C -1.501 175.721 177.584 -0.603 0.000 1.068 170 A CA -1.198 50.326 52.037 -0.856 0.000 0.766 170 A CB 0.155 18.894 19.000 -0.434 0.000 1.003 170 A HN 0.776 nan 8.150 nan 0.000 0.497 171 P HA -0.224 nan 4.420 nan 0.000 0.218 171 P C 1.020 178.402 177.300 0.137 0.000 1.148 171 P CA 1.607 64.588 63.100 -0.198 0.000 0.822 171 P CB 0.072 31.749 31.700 -0.038 0.000 0.784 172 E N 0.491 120.800 120.200 0.181 0.000 2.204 172 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 172 E C 2.141 178.860 176.600 0.199 0.000 0.989 172 E CA 0.912 57.536 56.400 0.372 0.000 0.824 172 E CB -1.092 28.844 29.700 0.393 0.000 0.756 172 E HN 0.314 nan 8.360 nan 0.000 0.477 173 I N 0.393 120.991 120.570 0.046 0.000 2.233 173 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 173 I C 2.205 178.340 176.117 0.030 0.000 1.093 173 I CA 0.472 61.770 61.300 -0.002 0.000 1.380 173 I CB -0.179 37.684 38.000 -0.228 0.000 1.067 173 I HN 0.074 nan 8.210 nan 0.000 0.413 174 L N 0.351 121.573 121.223 -0.001 0.000 2.191 174 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 174 L C 2.062 178.971 176.870 0.064 0.000 1.103 174 L CA 1.686 56.527 54.840 0.001 0.000 0.769 174 L CB -0.878 41.149 42.059 -0.054 0.000 0.908 174 L HN 0.258 nan 8.230 nan 0.000 0.438 175 L N -0.998 120.301 121.223 0.126 0.000 2.629 175 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 175 L C 1.280 178.227 176.870 0.129 0.000 1.151 175 L CA 0.452 55.393 54.840 0.167 0.000 0.924 175 L CB -0.403 41.780 42.059 0.206 0.000 1.137 175 L HN 0.477 nan 8.230 nan 0.000 0.457 176 G N -0.430 108.437 108.800 0.112 0.000 2.136 176 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 176 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 176 G C 0.316 175.271 174.900 0.092 0.000 0.989 176 G CA 0.084 45.239 45.100 0.092 0.000 0.682 176 G HN 0.385 nan 8.290 nan 0.000 0.522 177 C N 1.761 121.147 119.300 0.144 0.000 2.632 177 C HA 0.581 5.041 4.460 -0.000 0.000 0.415 177 C C 1.975 177.020 174.990 0.093 0.000 1.332 177 C CA 0.298 59.398 59.018 0.138 0.000 1.874 177 C CB 0.353 28.231 27.740 0.230 0.000 2.596 177 C HN 0.563 nan 8.230 nan 0.000 0.590 178 K N 3.993 124.272 120.400 -0.201 0.000 2.356 178 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 178 K C -0.417 175.590 176.600 -0.989 0.000 1.037 178 K CA 0.877 56.811 56.287 -0.588 0.000 1.014 178 K CB -0.145 31.940 32.500 -0.692 0.000 0.815 178 K HN 0.780 nan 8.250 nan 0.000 0.507 179 Y N 2.327 122.483 120.300 -0.240 0.000 2.907 179 Y HA 0.260 4.810 4.550 -0.000 0.000 0.332 179 Y C -0.371 175.477 175.900 -0.087 0.000 1.211 179 Y CA -1.677 56.291 58.100 -0.220 0.000 1.387 179 Y CB -0.437 37.975 38.460 -0.080 0.000 1.396 179 Y HN -0.135 nan 8.280 nan 0.000 0.519 180 Y N -0.172 120.195 120.300 0.112 0.000 2.426 180 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 180 Y C 1.056 177.008 175.900 0.086 0.000 1.256 180 Y CA -1.233 56.921 58.100 0.090 0.000 1.451 180 Y CB 0.362 38.856 38.460 0.058 0.000 1.342 180 Y HN 0.396 nan 8.280 nan 0.000 0.600 181 S N -1.487 114.354 115.700 0.236 0.000 2.806 181 S HA 0.336 4.806 4.470 -0.000 0.000 0.315 181 S C 0.899 175.529 174.600 0.050 0.000 1.127 181 S CA -0.176 58.093 58.200 0.114 0.000 0.918 181 S CB 0.996 64.250 63.200 0.090 0.000 1.240 181 S HN 0.710 nan 8.310 nan 0.000 0.552 182 T N -1.646 112.859 114.554 -0.082 0.000 2.929 182 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 182 T C 1.934 176.596 174.700 -0.064 0.000 1.085 182 T CA 1.115 63.024 62.100 -0.318 0.000 1.125 182 T CB -1.028 67.432 68.868 -0.680 0.000 0.874 182 T HN 0.969 nan 8.240 nan 0.000 0.494 183 A N 1.977 124.820 122.820 0.038 0.000 2.024 183 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 183 A C 2.690 180.372 177.584 0.163 0.000 1.164 183 A CA 1.717 53.824 52.037 0.117 0.000 0.643 183 A CB -1.148 17.913 19.000 0.103 0.000 0.806 183 A HN 0.800 nan 8.150 nan 0.000 0.451 184 V N -2.006 117.985 119.914 0.129 0.000 2.490 184 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 184 V C 1.674 177.888 176.094 0.201 0.000 1.061 184 V CA 2.371 64.746 62.300 0.125 0.000 1.064 184 V CB -0.822 31.015 31.823 0.023 0.000 0.670 184 V HN 0.406 nan 8.190 nan 0.000 0.461 185 D N 0.505 121.034 120.400 0.215 0.000 2.183 185 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 185 D C 2.215 178.656 176.300 0.236 0.000 0.969 185 D CA 1.214 55.353 54.000 0.233 0.000 0.842 185 D CB -0.058 40.949 40.800 0.344 0.000 0.957 185 D HN 0.414 nan 8.370 nan 0.000 0.484 186 I N 0.453 121.181 120.570 0.264 0.000 2.252 186 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 186 I C 2.371 178.621 176.117 0.221 0.000 1.102 186 I CA 0.716 62.146 61.300 0.216 0.000 1.385 186 I CB -0.987 37.136 38.000 0.204 0.000 1.064 186 I HN 0.269 nan 8.210 nan 0.000 0.414 187 W N 2.194 123.550 121.300 0.093 0.000 2.355 187 W HA -0.213 4.446 4.660 -0.000 0.000 0.309 187 W C 2.535 179.135 176.519 0.134 0.000 1.206 187 W CA 1.804 59.207 57.345 0.097 0.000 1.284 187 W CB -0.385 29.121 29.460 0.077 0.000 1.145 187 W HN 0.086 nan 8.180 nan 0.000 0.502 188 S N 1.367 117.312 115.700 0.407 0.000 2.359 188 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 188 S C 1.729 176.417 174.600 0.147 0.000 1.035 188 S CA 1.636 60.025 58.200 0.315 0.000 1.018 188 S CB -0.947 62.382 63.200 0.215 0.000 0.876 188 S HN 0.242 nan 8.310 nan 0.000 0.448 189 L N 2.133 123.414 121.223 0.097 0.000 2.046 189 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 189 L C 2.282 179.203 176.870 0.085 0.000 1.077 189 L CA 1.982 56.859 54.840 0.062 0.000 0.747 189 L CB -1.400 40.692 42.059 0.055 0.000 0.896 189 L HN 0.322 nan 8.230 nan 0.000 0.432 190 G N -1.568 107.253 108.800 0.035 0.000 2.432 190 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 190 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 190 G C 1.586 176.440 174.900 -0.077 0.000 1.135 190 G CA 1.005 46.104 45.100 -0.001 0.000 0.767 190 G HN 0.534 nan 8.290 nan 0.000 0.550 191 C N 0.235 119.477 119.300 -0.096 0.000 2.440 191 C HA 0.125 4.585 4.460 -0.000 0.000 0.278 191 C C 2.809 177.858 174.990 0.098 0.000 1.295 191 C CA 0.287 59.278 59.018 -0.045 0.000 1.738 191 C CB -0.858 26.978 27.740 0.161 0.000 1.987 191 C HN 0.472 nan 8.230 nan 0.000 0.492 192 I N 0.082 120.750 120.570 0.163 0.000 2.353 192 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 192 I C 2.454 178.676 176.117 0.174 0.000 1.119 192 I CA 1.253 62.635 61.300 0.138 0.000 1.417 192 I CB -0.568 37.439 38.000 0.012 0.000 1.078 192 I HN 0.235 nan 8.210 nan 0.000 0.421 193 F N 2.510 122.449 119.950 -0.017 0.000 2.069 193 F HA -0.263 4.264 4.527 0.000 0.000 0.298 193 F C 2.510 178.272 175.800 -0.064 0.000 1.113 193 F CA 1.446 59.433 58.000 -0.021 0.000 1.214 193 F CB -0.952 38.017 39.000 -0.052 0.000 0.978 193 F HN 0.035 nan 8.300 nan 0.000 0.474 194 A N -0.107 122.572 122.820 -0.235 0.000 1.908 194 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 194 A C 2.296 179.747 177.584 -0.221 0.000 1.181 194 A CA 1.893 53.692 52.037 -0.398 0.000 0.627 194 A CB -1.120 17.603 19.000 -0.462 0.000 0.818 194 A HN 0.599 nan 8.150 nan 0.000 0.445 195 E N -0.704 119.437 120.200 -0.098 0.000 2.077 195 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 195 E C 2.067 178.674 176.600 0.010 0.000 0.989 195 E CA 1.311 57.690 56.400 -0.035 0.000 0.800 195 E CB -0.191 29.551 29.700 0.069 0.000 0.746 195 E HN 0.673 nan 8.360 nan 0.000 0.452 196 M N -0.074 119.571 119.600 0.075 0.000 2.159 196 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 196 M C 2.258 178.600 176.300 0.069 0.000 1.063 196 M CA 0.969 56.338 55.300 0.115 0.000 1.110 196 M CB 0.002 32.733 32.600 0.218 0.000 1.374 196 M HN 0.095 nan 8.290 nan 0.000 0.411 197 V N 0.112 120.039 119.914 0.020 0.000 2.283 197 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 197 V C 2.580 178.636 176.094 -0.063 0.000 1.039 197 V CA 2.334 64.618 62.300 -0.027 0.000 1.016 197 V CB -1.085 30.657 31.823 -0.134 0.000 0.650 197 V HN 0.607 nan 8.190 nan 0.000 0.449 198 T N -2.814 111.676 114.554 -0.108 0.000 3.067 198 T HA -0.003 4.347 4.350 -0.000 0.000 0.261 198 T C 1.065 175.715 174.700 -0.084 0.000 1.110 198 T CA 0.312 62.344 62.100 -0.114 0.000 1.113 198 T CB -0.175 68.592 68.868 -0.169 0.000 0.917 198 T HN 0.473 nan 8.240 nan 0.000 0.499 199 R N 0.123 120.588 120.500 -0.059 0.000 3.532 199 R HA -0.102 4.238 4.340 -0.000 0.000 0.284 199 R C -0.091 176.180 176.300 -0.048 0.000 1.140 199 R CA 0.543 56.620 56.100 -0.037 0.000 0.768 199 R CB -1.817 28.462 30.300 -0.034 0.000 1.252 199 R HN 0.538 nan 8.270 nan 0.000 0.454 200 R N -0.159 120.296 120.500 -0.075 0.000 2.566 200 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 200 R C -1.058 175.154 176.300 -0.145 0.000 1.071 200 R CA -0.006 56.031 56.100 -0.105 0.000 0.915 200 R CB 1.611 31.830 30.300 -0.135 0.000 1.228 200 R HN 0.162 nan 8.270 nan 0.000 0.449 201 A N 4.014 126.730 122.820 -0.172 0.000 2.511 201 A HA 0.095 4.415 4.320 -0.000 0.000 0.242 201 A C 1.099 178.449 177.584 -0.390 0.000 1.069 201 A CA -0.153 51.733 52.037 -0.252 0.000 0.763 201 A CB 0.310 19.030 19.000 -0.466 0.000 1.001 201 A HN 0.882 nan 8.150 nan 0.000 0.498 202 L N 1.023 121.979 121.223 -0.446 0.000 1.988 202 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 202 L C -0.027 176.367 176.870 -0.793 0.000 1.071 202 L CA 1.330 55.735 54.840 -0.725 0.000 0.744 202 L CB -0.106 41.369 42.059 -0.973 0.000 0.893 202 L HN 0.736 nan 8.230 nan 0.000 0.433 203 F N 0.513 120.253 119.950 -0.350 0.000 2.564 203 F HA 0.321 4.848 4.527 -0.000 0.000 0.361 203 F C -2.076 173.355 175.800 -0.614 0.000 1.161 203 F CA -2.871 54.921 58.000 -0.347 0.000 1.198 203 F CB 0.307 39.214 39.000 -0.155 0.000 1.424 203 F HN -0.038 nan 8.300 nan 0.000 0.517 204 P HA 0.156 nan 4.420 nan 0.000 0.225 204 P C 0.543 177.456 177.300 -0.644 0.000 1.813 204 P CA 0.201 62.392 63.100 -1.515 0.000 1.013 204 P CB 0.435 31.240 31.700 -1.491 0.000 1.961 205 G N 2.176 110.826 108.800 -0.251 0.000 2.483 205 G HA2 0.176 4.136 3.960 -0.000 0.000 0.248 205 G HA3 0.176 4.136 3.960 -0.000 0.000 0.248 205 G C 0.464 175.502 174.900 0.231 0.000 1.248 205 G CA -0.374 44.739 45.100 0.022 0.000 0.838 205 G HN 0.340 nan 8.290 nan 0.000 0.566 206 D N -1.656 118.813 120.400 0.115 0.000 2.479 206 D HA 0.150 4.790 4.640 -0.000 0.000 0.218 206 D C 0.569 176.895 176.300 0.042 0.000 1.177 206 D CA 0.195 54.267 54.000 0.120 0.000 0.830 206 D CB 0.142 41.003 40.800 0.102 0.000 1.014 206 D HN 0.459 nan 8.370 nan 0.000 0.503 207 S N -1.710 113.994 115.700 0.007 0.000 2.587 207 S HA 0.297 4.767 4.470 -0.000 0.000 0.269 207 S C 0.426 174.985 174.600 -0.068 0.000 1.154 207 S CA -0.840 57.339 58.200 -0.035 0.000 0.824 207 S CB 1.494 64.659 63.200 -0.058 0.000 1.118 207 S HN -0.117 nan 8.310 nan 0.000 0.462 208 E N -0.167 119.983 120.200 -0.083 0.000 2.106 208 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 208 E C 1.500 177.972 176.600 -0.214 0.000 0.984 208 E CA 1.162 57.495 56.400 -0.111 0.000 0.806 208 E CB -0.212 29.439 29.700 -0.080 0.000 0.750 208 E HN 0.545 nan 8.360 nan 0.000 0.458 209 I N 1.597 122.004 120.570 -0.271 0.000 2.353 209 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 209 I C 1.873 177.622 176.117 -0.614 0.000 1.119 209 I CA 1.428 62.414 61.300 -0.524 0.000 1.417 209 I CB -0.099 37.595 38.000 -0.510 0.000 1.078 209 I HN -0.034 nan 8.210 nan 0.000 0.421 210 D N -0.645 119.556 120.400 -0.332 0.000 2.144 210 D HA -0.278 4.362 4.640 -0.000 0.000 0.199 210 D C 2.146 178.337 176.300 -0.181 0.000 0.984 210 D CA 1.255 55.132 54.000 -0.205 0.000 0.834 210 D CB -0.040 40.701 40.800 -0.098 0.000 0.955 210 D HN 0.341 nan 8.370 nan 0.000 0.465 211 Q N -0.417 119.278 119.800 -0.175 0.000 2.046 211 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 211 Q C 1.967 177.808 176.000 -0.264 0.000 0.975 211 Q CA 1.030 56.744 55.803 -0.147 0.000 0.836 211 Q CB -0.611 28.081 28.738 -0.076 0.000 0.896 211 Q HN 0.340 nan 8.270 nan 0.000 0.428 212 L N -0.412 120.585 121.223 -0.377 0.000 2.012 212 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 212 L C 1.953 178.399 176.870 -0.707 0.000 1.073 212 L CA 1.728 56.200 54.840 -0.614 0.000 0.748 212 L CB -0.854 40.790 42.059 -0.691 0.000 0.891 212 L HN 0.283 nan 8.230 nan 0.000 0.431 213 F N -0.213 119.366 119.950 -0.618 0.000 2.234 213 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 213 F C 2.624 178.156 175.800 -0.447 0.000 1.087 213 F CA 0.800 58.539 58.000 -0.435 0.000 1.340 213 F CB -1.001 37.906 39.000 -0.155 0.000 1.031 213 F HN 0.132 nan 8.300 nan 0.000 0.500 214 R N 0.102 120.506 120.500 -0.161 0.000 2.096 214 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 214 R C 2.273 178.481 176.300 -0.154 0.000 1.127 214 R CA 1.320 57.336 56.100 -0.140 0.000 0.968 214 R CB -0.469 29.794 30.300 -0.060 0.000 0.861 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 I N 0.037 120.389 120.570 -0.364 0.000 2.179 215 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 215 I C 1.769 177.976 176.117 0.150 0.000 1.088 215 I CA 1.094 62.094 61.300 -0.499 0.000 1.357 215 I CB -0.237 37.521 38.000 -0.403 0.000 1.051 215 I HN 0.051 nan 8.210 nan 0.000 0.409 216 F N 1.359 121.335 119.950 0.043 0.000 2.134 216 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 216 F C 2.662 178.502 175.800 0.068 0.000 1.097 216 F CA 1.211 59.331 58.000 0.199 0.000 1.264 216 F CB -1.247 37.980 39.000 0.378 0.000 1.001 216 F HN 0.037 nan 8.300 nan 0.000 0.479 217 R N -0.684 119.720 120.500 -0.160 0.000 2.120 217 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 217 R C 2.011 178.278 176.300 -0.055 0.000 1.123 217 R CA 1.832 57.688 56.100 -0.407 0.000 0.975 217 R CB -0.729 29.168 30.300 -0.672 0.000 0.866 217 R HN 0.242 nan 8.270 nan 0.000 0.446 218 T N 0.642 115.240 114.554 0.074 0.000 2.866 218 T HA 0.028 4.378 4.350 -0.000 0.000 0.250 218 T C 1.314 176.137 174.700 0.206 0.000 1.033 218 T CA 0.591 62.775 62.100 0.141 0.000 1.145 218 T CB 0.074 69.108 68.868 0.277 0.000 0.866 218 T HN -0.023 nan 8.240 nan 0.000 0.434 219 L N 0.698 122.096 121.223 0.292 0.000 2.592 219 L HA 0.421 4.761 4.340 -0.000 0.000 0.227 219 L C 1.265 178.389 176.870 0.424 0.000 1.127 219 L CA 0.379 55.419 54.840 0.334 0.000 0.884 219 L CB -1.220 40.981 42.059 0.237 0.000 1.065 219 L HN 0.496 nan 8.230 nan 0.000 0.457 220 G N -0.589 108.442 108.800 0.383 0.000 2.721 220 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 220 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 220 G C -0.087 174.962 174.900 0.248 0.000 1.236 220 G CA -0.531 44.764 45.100 0.324 0.000 0.786 220 G HN -0.006 nan 8.290 nan 0.000 0.616 221 T N 4.975 119.572 114.554 0.071 0.000 2.817 221 T HA 0.447 4.797 4.350 -0.000 0.000 0.295 221 T C -1.114 173.371 174.700 -0.358 0.000 0.958 221 T CA 0.308 62.182 62.100 -0.377 0.000 1.157 221 T CB 1.007 69.701 68.868 -0.290 0.000 0.898 221 T HN 0.666 nan 8.240 nan 0.000 0.536 222 P HA 0.268 nan 4.420 nan 0.000 0.272 222 P C -0.893 176.285 177.300 -0.203 0.000 1.223 222 P CA -0.321 62.506 63.100 -0.455 0.000 0.784 222 P CB 0.812 32.109 31.700 -0.672 0.000 0.923 223 D N -0.202 120.134 120.400 -0.106 0.000 2.744 223 D HA 0.135 4.775 4.640 -0.000 0.000 0.304 223 D C 0.624 176.880 176.300 -0.072 0.000 1.179 223 D CA -0.571 53.374 54.000 -0.092 0.000 1.024 223 D CB 0.214 40.984 40.800 -0.049 0.000 1.453 223 D HN 0.142 nan 8.370 nan 0.000 0.529 224 E N -0.518 119.629 120.200 -0.088 0.000 2.409 224 E HA -0.000 4.350 4.350 -0.000 0.000 0.198 224 E C 1.767 178.366 176.600 -0.002 0.000 1.024 224 E CA 0.382 56.742 56.400 -0.066 0.000 0.861 224 E CB 0.108 29.755 29.700 -0.088 0.000 0.788 224 E HN 0.315 nan 8.360 nan 0.000 0.521 225 V N 0.814 120.736 119.914 0.013 0.000 2.331 225 V HA -0.159 3.961 4.120 -0.000 0.000 0.242 225 V C 2.534 178.667 176.094 0.065 0.000 1.034 225 V CA 1.551 63.870 62.300 0.032 0.000 1.027 225 V CB -0.415 31.423 31.823 0.026 0.000 0.667 225 V HN 0.221 nan 8.190 nan 0.000 0.457 226 V N -4.286 115.685 119.914 0.095 0.000 2.788 226 V HA 0.033 4.153 4.120 -0.000 0.000 0.251 226 V C 0.849 177.080 176.094 0.229 0.000 1.068 226 V CA 0.663 63.048 62.300 0.142 0.000 1.090 226 V CB -0.074 31.862 31.823 0.189 0.000 0.710 226 V HN 0.586 nan 8.190 nan 0.000 0.467 227 W N 3.746 125.041 121.300 -0.008 0.000 2.387 227 W HA 0.571 5.231 4.660 -0.000 0.000 0.285 227 W C -3.127 173.366 176.519 -0.042 0.000 1.011 227 W CA -3.329 54.014 57.345 -0.004 0.000 1.576 227 W CB 0.919 30.369 29.460 -0.017 0.000 1.540 227 W HN 0.119 nan 8.180 nan 0.000 0.383 228 P HA 0.211 nan 4.420 nan 0.000 0.267 228 P C 0.879 178.184 177.300 0.008 0.000 1.209 228 P CA 1.704 64.847 63.100 0.071 0.000 0.763 228 P CB 1.106 32.851 31.700 0.075 0.000 0.816 229 G N 2.040 110.753 108.800 -0.145 0.000 2.232 229 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.226 229 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.226 229 G C 0.872 175.507 174.900 -0.442 0.000 0.996 229 G CA 0.101 45.077 45.100 -0.206 0.000 0.626 229 G HN 0.471 nan 8.290 nan 0.000 0.509 230 V N 2.071 121.551 119.914 -0.722 0.000 2.324 230 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 230 V C 3.088 178.635 176.094 -0.913 0.000 1.060 230 V CA 4.164 65.838 62.300 -1.044 0.000 1.042 230 V CB -0.626 30.566 31.823 -1.053 0.000 0.650 230 V HN 1.162 nan 8.190 nan 0.000 0.450 231 T N -3.278 110.736 114.554 -0.900 0.000 3.051 231 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 231 T C 1.560 175.967 174.700 -0.487 0.000 1.127 231 T CA 1.414 62.848 62.100 -1.109 0.000 1.107 231 T CB -0.257 68.189 68.868 -0.703 0.000 0.898 231 T HN 0.475 nan 8.240 nan 0.000 0.517 232 S N 0.725 116.220 115.700 -0.342 0.000 2.556 232 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 232 S C 0.685 175.216 174.600 -0.115 0.000 0.970 232 S CA -0.383 57.717 58.200 -0.168 0.000 0.912 232 S CB -0.201 62.919 63.200 -0.133 0.000 0.790 232 S HN 0.413 nan 8.310 nan 0.000 0.504 233 M N 2.018 121.525 119.600 -0.156 0.000 2.252 233 M HA 0.115 4.595 4.480 -0.000 0.000 0.333 233 M C -1.587 174.729 176.300 0.027 0.000 1.111 233 M CA -1.635 53.627 55.300 -0.064 0.000 1.140 233 M CB -0.556 31.997 32.600 -0.078 0.000 1.538 233 M HN -0.130 nan 8.290 nan 0.000 0.448 234 P HA -0.166 nan 4.420 nan 0.000 0.216 234 P C 0.299 177.634 177.300 0.058 0.000 1.157 234 P CA 1.519 64.644 63.100 0.041 0.000 0.880 234 P CB 0.215 31.938 31.700 0.038 0.000 0.791 235 D N -3.338 117.118 120.400 0.094 0.000 2.368 235 D HA 0.027 4.667 4.640 -0.000 0.000 0.218 235 D C 0.231 176.619 176.300 0.146 0.000 1.112 235 D CA -0.245 53.818 54.000 0.105 0.000 0.834 235 D CB -0.328 40.541 40.800 0.117 0.000 0.953 235 D HN 0.221 nan 8.370 nan 0.000 0.505 236 Y N 2.299 122.608 120.300 0.014 0.000 2.497 236 Y HA 0.103 4.653 4.550 -0.000 0.000 0.334 236 Y C 0.001 175.681 175.900 -0.366 0.000 1.199 236 Y CA 0.085 58.150 58.100 -0.058 0.000 1.425 236 Y CB 0.520 38.931 38.460 -0.082 0.000 1.291 236 Y HN -0.372 nan 8.280 nan 0.000 0.562 237 K N 7.367 126.704 120.400 -1.770 0.000 2.397 237 K HA 0.270 4.590 4.320 -0.000 0.000 0.253 237 K C -2.362 173.376 176.600 -1.436 0.000 0.932 237 K CA -2.001 53.502 56.287 -1.307 0.000 0.795 237 K CB 1.666 33.504 32.500 -1.103 0.000 1.159 237 K HN 0.380 nan 8.250 nan 0.000 0.424 238 P HA -0.137 nan 4.420 nan 0.000 0.222 238 P C 0.875 177.991 177.300 -0.305 0.000 1.147 238 P CA 1.079 63.986 63.100 -0.322 0.000 0.790 238 P CB 0.309 31.940 31.700 -0.114 0.000 0.780 239 S N -2.375 113.125 115.700 -0.333 0.000 2.660 239 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 239 S C 0.528 175.084 174.600 -0.074 0.000 0.963 239 S CA -0.234 57.860 58.200 -0.176 0.000 0.932 239 S CB -1.150 61.979 63.200 -0.119 0.000 0.775 239 S HN -0.151 nan 8.310 nan 0.000 0.531 240 F N 3.440 123.280 119.950 -0.184 0.000 2.572 240 F HA 0.385 4.912 4.527 -0.000 0.000 0.370 240 F C -1.934 173.645 175.800 -0.369 0.000 1.103 240 F CA -2.713 55.188 58.000 -0.165 0.000 1.286 240 F CB -0.701 38.247 39.000 -0.088 0.000 1.105 240 F HN 0.052 nan 8.300 nan 0.000 0.583 241 P HA 0.055 nan 4.420 nan 0.000 0.271 241 P C -0.695 176.060 177.300 -0.908 0.000 1.218 241 P CA -0.377 62.210 63.100 -0.854 0.000 0.780 241 P CB 0.495 31.305 31.700 -1.485 0.000 0.901 242 K N 3.842 123.850 120.400 -0.652 0.000 2.268 242 K HA 0.169 4.489 4.320 -0.000 0.000 0.276 242 K C -1.016 175.349 176.600 -0.392 0.000 1.080 242 K CA -0.437 55.608 56.287 -0.402 0.000 0.910 242 K CB 0.350 32.724 32.500 -0.211 0.000 1.163 242 K HN 0.430 nan 8.250 nan 0.000 0.465 243 W N 2.121 123.392 121.300 -0.048 0.000 2.570 243 W HA 0.458 5.118 4.660 -0.000 0.000 0.337 243 W C 0.039 176.569 176.519 0.019 0.000 1.067 243 W CA -1.113 56.228 57.345 -0.006 0.000 1.229 243 W CB 1.591 31.065 29.460 0.022 0.000 1.355 243 W HN 0.569 nan 8.180 nan 0.000 0.555 244 A N 2.860 125.855 122.820 0.291 0.000 2.302 244 A HA 0.512 4.832 4.320 -0.000 0.000 0.285 244 A C 0.147 177.849 177.584 0.197 0.000 1.105 244 A CA -0.675 51.476 52.037 0.190 0.000 0.816 244 A CB 0.545 19.628 19.000 0.138 0.000 1.067 244 A HN 0.659 nan 8.150 nan 0.000 0.489 245 R N 1.262 121.870 120.500 0.179 0.000 2.491 245 R HA 0.153 4.493 4.340 -0.000 0.000 0.283 245 R C -0.443 175.948 176.300 0.151 0.000 1.072 245 R CA -0.265 55.949 56.100 0.190 0.000 1.048 245 R CB 0.363 30.783 30.300 0.201 0.000 0.983 245 R HN 0.765 nan 8.270 nan 0.000 0.450 246 Q N 1.797 121.683 119.800 0.144 0.000 2.260 246 Q HA 0.075 4.415 4.340 -0.000 0.000 0.238 246 Q C -0.640 175.442 176.000 0.137 0.000 0.948 246 Q CA -0.042 55.822 55.803 0.101 0.000 0.895 246 Q CB 0.979 29.746 28.738 0.048 0.000 1.218 246 Q HN 0.626 nan 8.270 nan 0.000 0.470 247 D N 0.714 121.175 120.400 0.102 0.000 2.312 247 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 247 D C 0.502 176.894 176.300 0.154 0.000 1.150 247 D CA -0.172 53.908 54.000 0.134 0.000 0.870 247 D CB 0.557 41.404 40.800 0.079 0.000 1.153 247 D HN 0.296 nan 8.370 nan 0.000 0.457 248 F N 1.869 121.793 119.950 -0.044 0.000 2.192 248 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 248 F C 2.769 178.513 175.800 -0.092 0.000 1.079 248 F CA 1.268 59.218 58.000 -0.083 0.000 1.303 248 F CB -0.528 38.416 39.000 -0.095 0.000 1.024 248 F HN 0.413 nan 8.300 nan 0.000 0.494 249 S N -0.722 115.042 115.700 0.106 0.000 2.419 249 S HA -0.244 4.226 4.470 -0.000 0.000 0.233 249 S C 2.040 176.623 174.600 -0.029 0.000 1.016 249 S CA 1.309 59.523 58.200 0.024 0.000 0.974 249 S CB -0.544 62.672 63.200 0.026 0.000 0.786 249 S HN 0.490 nan 8.310 nan 0.000 0.492 250 K N 0.629 121.009 120.400 -0.034 0.000 2.262 250 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 250 K C 1.736 178.261 176.600 -0.126 0.000 1.049 250 K CA 0.678 56.927 56.287 -0.064 0.000 0.979 250 K CB 0.008 32.484 32.500 -0.040 0.000 0.773 250 K HN 0.335 nan 8.250 nan 0.000 0.474 251 V N 0.990 120.791 119.914 -0.189 0.000 2.407 251 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 251 V C 1.319 177.211 176.094 -0.337 0.000 1.041 251 V CA 1.304 63.418 62.300 -0.310 0.000 1.040 251 V CB 0.671 32.195 31.823 -0.498 0.000 0.671 251 V HN 0.292 nan 8.190 nan 0.000 0.455 252 V N -1.219 118.503 119.914 -0.320 0.000 2.592 252 V HA 0.472 4.592 4.120 -0.000 0.000 0.278 252 V C -2.508 173.471 176.094 -0.191 0.000 1.087 252 V CA -1.910 60.212 62.300 -0.296 0.000 1.282 252 V CB 0.155 31.736 31.823 -0.402 0.000 1.543 252 V HN 0.284 nan 8.190 nan 0.000 0.606 253 P HA 0.394 nan 4.420 nan 0.000 0.275 253 P C -2.479 174.768 177.300 -0.089 0.000 1.228 253 P CA -1.183 61.861 63.100 -0.093 0.000 0.786 253 P CB 1.305 32.959 31.700 -0.076 0.000 0.927 254 P HA 0.241 nan 4.420 nan 0.000 0.239 254 P C -0.311 176.976 177.300 -0.021 0.000 1.880 254 P CA -0.657 62.421 63.100 -0.036 0.000 1.088 254 P CB 0.055 31.742 31.700 -0.022 0.000 1.721 255 L N 2.514 123.709 121.223 -0.047 0.000 2.455 255 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 255 L C 0.528 177.403 176.870 0.009 0.000 1.174 255 L CA 0.285 55.108 54.840 -0.029 0.000 0.869 255 L CB -0.090 41.887 42.059 -0.137 0.000 1.130 255 L HN 0.134 nan 8.230 nan 0.000 0.474 256 D N 1.863 122.303 120.400 0.067 0.000 2.384 256 D HA 0.021 4.661 4.640 -0.000 0.000 0.244 256 D C 0.854 177.193 176.300 0.066 0.000 1.251 256 D CA -0.235 53.809 54.000 0.073 0.000 0.961 256 D CB 0.437 41.298 40.800 0.102 0.000 1.116 256 D HN 0.584 nan 8.370 nan 0.000 0.484 257 E N -0.495 119.742 120.200 0.061 0.000 2.097 257 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 257 E C 1.189 177.836 176.600 0.077 0.000 1.000 257 E CA 1.689 58.120 56.400 0.052 0.000 0.804 257 E CB -0.213 29.512 29.700 0.043 0.000 0.740 257 E HN 0.472 nan 8.360 nan 0.000 0.454 258 D N -1.128 119.359 120.400 0.145 0.000 2.097 258 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 258 D C 1.881 178.241 176.300 0.101 0.000 0.984 258 D CA 1.475 55.626 54.000 0.253 0.000 0.826 258 D CB -0.666 40.352 40.800 0.364 0.000 0.973 258 D HN 0.370 nan 8.370 nan 0.000 0.460 259 G N 0.757 109.536 108.800 -0.035 0.000 2.418 259 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 259 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 259 G C 1.751 176.464 174.900 -0.312 0.000 1.158 259 G CA 0.314 45.056 45.100 -0.598 0.000 0.771 259 G HN 0.209 nan 8.290 nan 0.000 0.545 260 R N 0.210 120.631 120.500 -0.131 0.000 2.092 260 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 260 R C 2.923 179.164 176.300 -0.098 0.000 1.119 260 R CA 1.255 57.328 56.100 -0.045 0.000 0.970 260 R CB -0.340 29.983 30.300 0.038 0.000 0.864 260 R HN 0.436 nan 8.270 nan 0.000 0.440 261 S N 1.028 116.678 115.700 -0.082 0.000 2.368 261 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 261 S C 1.938 176.456 174.600 -0.137 0.000 1.029 261 S CA 0.899 59.060 58.200 -0.065 0.000 0.988 261 S CB -0.114 63.144 63.200 0.096 0.000 0.838 261 S HN 0.231 nan 8.310 nan 0.000 0.462 262 L N 1.373 122.411 121.223 -0.308 0.000 2.017 262 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 262 L C 2.228 178.967 176.870 -0.219 0.000 1.073 262 L CA 1.859 56.386 54.840 -0.520 0.000 0.745 262 L CB -1.071 40.509 42.059 -0.798 0.000 0.894 262 L HN 0.457 nan 8.230 nan 0.000 0.432 263 L N -0.360 120.799 121.223 -0.107 0.000 2.042 263 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 263 L C 2.776 179.638 176.870 -0.014 0.000 1.076 263 L CA 2.238 57.072 54.840 -0.009 0.000 0.749 263 L CB -1.024 40.992 42.059 -0.071 0.000 0.893 263 L HN 0.634 nan 8.230 nan 0.000 0.432 264 S N -1.453 114.162 115.700 -0.141 0.000 2.383 264 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 264 S C 1.860 176.153 174.600 -0.511 0.000 1.030 264 S CA 1.364 59.300 58.200 -0.440 0.000 1.002 264 S CB -0.740 61.973 63.200 -0.812 0.000 0.829 264 S HN 0.699 nan 8.310 nan 0.000 0.467 265 Q N 0.227 119.758 119.800 -0.448 0.000 2.230 265 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 265 Q C 2.146 177.943 176.000 -0.337 0.000 0.963 265 Q CA 1.163 56.632 55.803 -0.556 0.000 0.866 265 Q CB -0.303 28.319 28.738 -0.193 0.000 0.931 265 Q HN 0.651 nan 8.270 nan 0.000 0.452 266 M N -0.458 119.033 119.600 -0.182 0.000 2.447 266 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 266 M C 0.599 176.855 176.300 -0.074 0.000 1.095 266 M CA 0.635 55.898 55.300 -0.061 0.000 1.125 266 M CB 0.398 32.984 32.600 -0.024 0.000 1.389 266 M HN 0.086 nan 8.290 nan 0.000 0.459 267 L N -0.832 120.292 121.223 -0.166 0.000 2.741 267 L HA 0.210 4.550 4.340 -0.000 0.000 0.237 267 L C 0.077 176.974 176.870 0.044 0.000 1.178 267 L CA 0.109 54.825 54.840 -0.207 0.000 0.973 267 L CB -1.259 40.639 42.059 -0.269 0.000 1.255 267 L HN 0.152 nan 8.230 nan 0.000 0.498 268 H N -2.029 117.085 119.070 0.074 0.000 2.928 268 H HA -0.057 4.499 4.556 -0.000 0.000 0.338 268 H C 0.579 175.929 175.328 0.037 0.000 1.047 268 H CA -0.002 56.071 56.048 0.042 0.000 1.435 268 H CB 0.983 30.763 29.762 0.030 0.000 1.428 268 H HN 0.046 nan 8.280 nan 0.000 0.590 269 Y N 0.844 121.227 120.300 0.139 0.000 2.089 269 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 269 Y C 1.408 176.788 175.900 -0.867 0.000 1.139 269 Y CA 1.427 59.386 58.100 -0.235 0.000 1.123 269 Y CB -0.139 38.281 38.460 -0.068 0.000 0.980 269 Y HN 0.649 nan 8.280 nan 0.000 0.493 270 D N 0.470 120.552 120.400 -0.530 0.000 2.382 270 D HA 0.011 4.651 4.640 -0.000 0.000 0.259 270 D C -1.932 174.198 176.300 -0.283 0.000 1.224 270 D CA -1.691 51.912 54.000 -0.662 0.000 0.894 270 D CB 1.151 41.816 40.800 -0.225 0.000 1.127 270 D HN 0.044 nan 8.370 nan 0.000 0.487 271 P HA -0.111 nan 4.420 nan 0.000 0.218 271 P C 0.438 177.755 177.300 0.030 0.000 1.148 271 P CA 1.192 64.269 63.100 -0.038 0.000 0.822 271 P CB 0.212 31.929 31.700 0.028 0.000 0.784 272 N N -1.072 117.646 118.700 0.030 0.000 2.396 272 N HA -0.051 4.689 4.740 -0.000 0.000 0.180 272 N C 1.441 176.979 175.510 0.048 0.000 1.028 272 N CA 0.702 53.782 53.050 0.050 0.000 0.893 272 N CB -0.193 38.329 38.487 0.059 0.000 0.967 272 N HN 0.185 nan 8.380 nan 0.000 0.440 273 K N 0.305 120.723 120.400 0.029 0.000 2.284 273 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 273 K C 0.496 177.216 176.600 0.200 0.000 1.048 273 K CA -0.106 56.201 56.287 0.034 0.000 0.987 273 K CB 0.330 32.747 32.500 -0.139 0.000 0.800 273 K HN 0.065 nan 8.250 nan 0.000 0.486 274 R N 2.095 122.714 120.500 0.199 0.000 2.585 274 R HA 0.045 4.385 4.340 -0.000 0.000 0.275 274 R C 0.053 176.459 176.300 0.177 0.000 1.018 274 R CA -0.010 56.228 56.100 0.230 0.000 1.072 274 R CB 0.206 30.614 30.300 0.181 0.000 0.953 274 R HN 0.110 nan 8.270 nan 0.000 0.419 275 I N 3.001 123.659 120.570 0.148 0.000 2.813 275 I HA -0.087 4.083 4.170 -0.000 0.000 0.287 275 I C 0.348 176.542 176.117 0.128 0.000 1.196 275 I CA 0.520 61.897 61.300 0.128 0.000 1.421 275 I CB 0.750 38.811 38.000 0.102 0.000 1.365 275 I HN 0.783 nan 8.210 nan 0.000 0.591 276 S N 5.648 121.424 115.700 0.126 0.000 2.632 276 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 276 S C 0.943 175.621 174.600 0.130 0.000 1.260 276 S CA -0.220 58.061 58.200 0.134 0.000 1.010 276 S CB 1.709 64.978 63.200 0.115 0.000 0.965 276 S HN 0.807 nan 8.310 nan 0.000 0.534 277 A N 1.684 124.589 122.820 0.143 0.000 1.883 277 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 277 A C 2.156 179.766 177.584 0.043 0.000 1.186 277 A CA 1.884 53.966 52.037 0.075 0.000 0.624 277 A CB -1.015 17.999 19.000 0.024 0.000 0.822 277 A HN 0.955 nan 8.150 nan 0.000 0.444 278 K N -0.454 119.978 120.400 0.054 0.000 2.057 278 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 278 K C 2.114 178.758 176.600 0.073 0.000 1.049 278 K CA 1.273 57.584 56.287 0.040 0.000 0.931 278 K CB -0.317 32.208 32.500 0.042 0.000 0.714 278 K HN 0.384 nan 8.250 nan 0.000 0.440 279 A N 0.759 123.638 122.820 0.098 0.000 1.930 279 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 279 A C 2.271 179.963 177.584 0.180 0.000 1.175 279 A CA 1.641 53.754 52.037 0.126 0.000 0.627 279 A CB -0.703 18.370 19.000 0.123 0.000 0.815 279 A HN 0.454 nan 8.150 nan 0.000 0.443 280 A N -0.208 122.721 122.820 0.181 0.000 2.019 280 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 280 A C 2.045 179.859 177.584 0.384 0.000 1.164 280 A CA 1.337 53.535 52.037 0.268 0.000 0.644 280 A CB -0.575 18.548 19.000 0.204 0.000 0.805 280 A HN 0.481 nan 8.150 nan 0.000 0.449 281 L N -1.125 120.214 121.223 0.194 0.000 2.265 281 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 281 L C 2.619 179.706 176.870 0.361 0.000 1.117 281 L CA 0.895 55.825 54.840 0.149 0.000 0.782 281 L CB -0.280 41.758 42.059 -0.034 0.000 0.914 281 L HN 0.426 nan 8.230 nan 0.000 0.441 282 A N -2.362 120.644 122.820 0.310 0.000 2.275 282 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 282 A C 0.860 178.626 177.584 0.302 0.000 1.201 282 A CA -0.173 52.025 52.037 0.269 0.000 0.843 282 A CB -0.552 18.550 19.000 0.170 0.000 0.873 282 A HN 0.291 nan 8.150 nan 0.000 0.492 283 H N 1.262 120.527 119.070 0.325 0.000 2.732 283 H HA 0.102 4.658 4.556 -0.000 0.000 0.351 283 H C -1.489 173.954 175.328 0.191 0.000 1.090 283 H CA -1.142 55.046 56.048 0.233 0.000 1.431 283 H CB 1.280 31.174 29.762 0.220 0.000 1.447 283 H HN 0.072 nan 8.280 nan 0.000 0.582 284 P HA -0.224 nan 4.420 nan 0.000 0.218 284 P C 1.502 178.872 177.300 0.116 0.000 1.146 284 P CA 0.988 64.083 63.100 -0.008 0.000 0.820 284 P CB -0.217 31.405 31.700 -0.129 0.000 0.778 285 F N 0.157 120.164 119.950 0.095 0.000 2.250 285 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 285 F C 1.506 177.073 175.800 -0.389 0.000 1.077 285 F CA 1.280 59.168 58.000 -0.186 0.000 1.348 285 F CB -0.609 38.165 39.000 -0.377 0.000 1.040 285 F HN -0.251 nan 8.300 nan 0.000 0.509 286 F N -0.238 119.761 119.950 0.082 0.000 2.765 286 F HA 0.122 4.649 4.527 0.000 0.000 0.302 286 F C 2.116 177.797 175.800 -0.198 0.000 1.111 286 F CA 0.102 58.019 58.000 -0.140 0.000 1.359 286 F CB -1.030 37.961 39.000 -0.015 0.000 1.097 286 F HN -0.035 nan 8.300 nan 0.000 0.577 287 Q N 1.480 121.274 119.800 -0.010 0.000 2.096 287 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 287 Q C 1.222 177.170 176.000 -0.086 0.000 0.993 287 Q CA 2.289 58.073 55.803 -0.032 0.000 0.862 287 Q CB -0.233 28.485 28.738 -0.034 0.000 0.915 287 Q HN 0.425 nan 8.270 nan 0.000 0.416 288 D N -1.262 119.057 120.400 -0.135 0.000 2.491 288 D HA 0.074 4.714 4.640 -0.000 0.000 0.228 288 D C -0.437 175.760 176.300 -0.172 0.000 1.183 288 D CA -0.250 53.667 54.000 -0.139 0.000 0.827 288 D CB -0.331 40.394 40.800 -0.126 0.000 0.989 288 D HN 0.022 nan 8.370 nan 0.000 0.494 289 V N 1.050 120.833 119.914 -0.218 0.000 2.872 289 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 289 V C 1.192 177.169 176.094 -0.195 0.000 1.072 289 V CA 0.352 62.505 62.300 -0.245 0.000 1.148 289 V CB 0.807 32.361 31.823 -0.448 0.000 0.954 289 V HN 0.569 nan 8.190 nan 0.000 0.490 290 T N 0.901 115.373 114.554 -0.136 0.000 2.716 290 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 290 T C -0.635 174.033 174.700 -0.053 0.000 1.052 290 T CA -0.966 61.082 62.100 -0.086 0.000 1.024 290 T CB 1.975 70.802 68.868 -0.067 0.000 1.349 290 T HN 0.514 nan 8.240 nan 0.000 0.525 291 K N 1.864 122.248 120.400 -0.027 0.000 2.606 291 K HA 0.443 4.763 4.320 -0.000 0.000 0.196 291 K C -2.626 173.966 176.600 -0.013 0.000 1.048 291 K CA -1.664 54.621 56.287 -0.002 0.000 1.017 291 K CB 0.304 32.817 32.500 0.021 0.000 1.413 291 K HN 0.408 nan 8.250 nan 0.000 0.568 292 P HA 0.048 nan 4.420 nan 0.000 0.274 292 P C -0.950 176.337 177.300 -0.023 0.000 1.256 292 P CA -0.749 62.333 63.100 -0.030 0.000 0.795 292 P CB 0.758 32.430 31.700 -0.046 0.000 1.038 293 V N -1.831 118.081 119.914 -0.003 0.000 2.398 293 V HA 0.591 4.711 4.120 -0.000 0.000 0.286 293 V C -2.233 173.871 176.094 0.017 0.000 1.026 293 V CA -2.162 60.141 62.300 0.005 0.000 0.868 293 V CB 0.811 32.642 31.823 0.013 0.000 0.982 293 V HN 0.467 nan 8.190 nan 0.000 0.443 294 P HA 0.238 nan 4.420 nan 0.000 0.272 294 P C -0.693 176.640 177.300 0.054 0.000 1.230 294 P CA -0.023 63.057 63.100 -0.033 0.000 0.788 294 P CB 0.327 31.848 31.700 -0.300 0.000 0.949 295 H N 0.574 119.768 119.070 0.208 0.000 2.652 295 H HA 0.483 5.039 4.556 -0.000 0.000 0.233 295 H C -0.177 175.295 175.328 0.240 0.000 1.762 295 H CA -1.057 55.098 56.048 0.178 0.000 1.285 295 H CB -1.114 28.740 29.762 0.154 0.000 1.668 295 H HN 0.082 nan 8.280 nan 0.000 0.550 296 L N -0.618 120.663 121.223 0.097 0.000 2.296 296 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 296 L C 0.043 176.961 176.870 0.079 0.000 1.023 296 L CA -1.473 53.421 54.840 0.091 0.000 0.812 296 L CB 1.385 43.425 42.059 -0.031 0.000 1.223 296 L HN 0.207 nan 8.230 nan 0.000 0.421 297 R N 3.445 124.010 120.500 0.108 0.000 2.265 297 R HA 0.729 5.069 4.340 -0.000 0.000 0.319 297 R C -0.944 175.391 176.300 0.057 0.000 1.006 297 R CA -0.382 55.763 56.100 0.075 0.000 0.880 297 R CB 0.326 30.679 30.300 0.088 0.000 1.077 297 R HN 0.895 nan 8.270 nan 0.000 0.454 298 L N 0.000 121.238 121.223 0.025 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.855 54.840 0.024 0.000 0.813 298 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502