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 2cdy_1_A DATA FIRST_RESID -2 DATA SEQUENCE ALXAYTLPQL PYAYDALEPH IDARTMEIHH TKHHQTYVDN ANKALEGTEF DATA SEQUENCE ADLPVEQLIQ QLDRVPADKK GALRNNAGGH ANHSMFWQIM GQGQXXXXAN DATA SEQUENCE QPSGELLDAI NSAFGSFDAF KQKFEDAAKT RFGSGWAWLV VKDGKLDVVS DATA SEQUENCE TANQDNPLMG EAIAGVSGTP ILGVDVWEHA YYLNYQNRRP DYLAAFWNVV DATA SEQUENCE NWDEVSKRYA AAK 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.562 177.584 -0.036 0.000 1.274 -2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 -2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 Y N 1.414 121.709 120.300 -0.009 0.000 2.509 2 Y HA 0.683 5.232 4.550 -0.000 0.000 0.341 2 Y C 0.580 176.431 175.900 -0.083 0.000 1.038 2 Y CA -0.719 57.353 58.100 -0.047 0.000 1.089 2 Y CB 1.443 39.763 38.460 -0.232 0.000 1.241 2 Y HN 0.377 nan 8.280 nan 0.000 0.468 3 T N -0.939 113.692 114.554 0.129 0.000 2.916 3 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 3 T C -0.970 173.736 174.700 0.010 0.000 1.055 3 T CA -0.960 61.164 62.100 0.040 0.000 1.009 3 T CB 1.647 70.546 68.868 0.053 0.000 1.118 3 T HN 0.492 nan 8.240 nan 0.000 0.497 4 L N 3.756 124.941 121.223 -0.064 0.000 2.477 4 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 4 L C -1.931 174.949 176.870 0.015 0.000 1.157 4 L CA -1.141 53.616 54.840 -0.138 0.000 0.889 4 L CB -0.136 41.779 42.059 -0.240 0.000 1.158 4 L HN 0.552 nan 8.230 nan 0.000 0.473 5 P HA 0.115 nan 4.420 nan 0.000 0.274 5 P C -1.243 176.171 177.300 0.189 0.000 1.237 5 P CA -0.495 62.717 63.100 0.187 0.000 0.793 5 P CB 0.583 32.454 31.700 0.285 0.000 0.977 6 Q N 0.389 120.231 119.800 0.069 0.000 2.327 6 Q HA 0.284 4.624 4.340 -0.000 0.000 0.254 6 Q C 0.076 175.943 176.000 -0.222 0.000 0.952 6 Q CA -0.510 55.264 55.803 -0.049 0.000 0.884 6 Q CB 0.470 29.163 28.738 -0.075 0.000 1.224 6 Q HN 0.383 nan 8.270 nan 0.000 0.422 7 L N 3.522 124.423 121.223 -0.538 0.000 2.467 7 L HA 0.059 4.399 4.340 -0.000 0.000 0.270 7 L C -1.431 175.054 176.870 -0.642 0.000 1.205 7 L CA -1.342 53.032 54.840 -0.777 0.000 0.828 7 L CB 0.186 41.594 42.059 -1.085 0.000 1.101 7 L HN 0.569 nan 8.230 nan 0.000 0.479 8 P HA 0.048 nan 4.420 nan 0.000 0.249 8 P C -1.290 175.796 177.300 -0.356 0.000 1.229 8 P CA 0.606 63.434 63.100 -0.453 0.000 0.788 8 P CB 0.098 31.663 31.700 -0.224 0.000 1.072 9 Y N -3.330 116.886 120.300 -0.140 0.000 2.705 9 Y HA 0.749 5.299 4.550 -0.000 0.000 0.332 9 Y C -0.278 175.489 175.900 -0.220 0.000 1.221 9 Y CA -2.767 55.255 58.100 -0.129 0.000 1.059 9 Y CB 0.057 38.472 38.460 -0.076 0.000 1.298 9 Y HN -0.192 nan 8.280 nan 0.000 0.459 10 A N 0.073 122.923 122.820 0.050 0.000 2.346 10 A HA 0.343 4.663 4.320 -0.000 0.000 0.252 10 A C -0.047 177.541 177.584 0.006 0.000 1.089 10 A CA -0.322 51.665 52.037 -0.084 0.000 0.797 10 A CB -0.238 18.752 19.000 -0.017 0.000 1.047 10 A HN 0.815 nan 8.150 nan 0.000 0.494 11 Y N 0.328 120.666 120.300 0.063 0.000 2.274 11 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 11 Y C 1.877 177.826 175.900 0.081 0.000 1.145 11 Y CA 2.068 60.208 58.100 0.067 0.000 1.203 11 Y CB -0.218 38.263 38.460 0.035 0.000 0.984 11 Y HN 0.771 nan 8.280 nan 0.000 0.533 12 D N -1.201 119.311 120.400 0.188 0.000 2.328 12 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 12 D C 1.710 178.051 176.300 0.068 0.000 1.072 12 D CA 0.646 54.715 54.000 0.116 0.000 0.850 12 D CB -0.503 40.347 40.800 0.084 0.000 0.922 12 D HN 0.163 nan 8.370 nan 0.000 0.516 13 A N 0.411 123.269 122.820 0.064 0.000 2.070 13 A HA 0.026 4.346 4.320 -0.000 0.000 0.220 13 A C 1.968 179.513 177.584 -0.065 0.000 1.159 13 A CA 0.633 52.668 52.037 -0.004 0.000 0.656 13 A CB -0.484 18.516 19.000 -0.000 0.000 0.800 13 A HN 0.370 nan 8.150 nan 0.000 0.453 14 L N -0.257 120.940 121.223 -0.044 0.000 2.667 14 L HA 0.151 4.491 4.340 -0.000 0.000 0.232 14 L C 0.041 176.947 176.870 0.059 0.000 1.138 14 L CA -0.383 54.455 54.840 -0.003 0.000 0.921 14 L CB -0.079 41.973 42.059 -0.010 0.000 1.180 14 L HN 0.242 nan 8.230 nan 0.000 0.487 15 E N 2.101 122.302 120.200 0.002 0.000 2.398 15 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 15 E C -1.410 175.044 176.600 -0.244 0.000 1.046 15 E CA -1.059 55.304 56.400 -0.061 0.000 0.908 15 E CB 0.867 30.550 29.700 -0.029 0.000 0.963 15 E HN 0.019 nan 8.360 nan 0.000 0.431 16 P HA 0.002 nan 4.420 nan 0.000 0.249 16 P C 0.455 177.696 177.300 -0.098 0.000 1.229 16 P CA 0.734 63.713 63.100 -0.202 0.000 0.788 16 P CB 0.148 31.745 31.700 -0.172 0.000 1.072 17 H N 0.346 119.499 119.070 0.140 0.000 2.321 17 H HA 0.070 4.626 4.556 -0.000 0.000 0.300 17 H C 0.957 176.491 175.328 0.343 0.000 1.087 17 H CA 0.678 56.865 56.048 0.232 0.000 1.319 17 H CB -0.172 29.680 29.762 0.150 0.000 1.379 17 H HN 0.132 nan 8.280 nan 0.000 0.501 18 I N 2.477 123.264 120.570 0.362 0.000 2.436 18 I HA 0.093 4.262 4.170 -0.000 0.000 0.289 18 I C -0.644 175.603 176.117 0.216 0.000 1.010 18 I CA -1.043 60.471 61.300 0.357 0.000 1.098 18 I CB 1.834 40.081 38.000 0.412 0.000 1.266 18 I HN 0.244 nan 8.210 nan 0.000 0.434 19 D N 5.617 126.118 120.400 0.168 0.000 2.399 19 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 19 D C 0.914 177.293 176.300 0.131 0.000 1.133 19 D CA -0.362 53.698 54.000 0.100 0.000 0.890 19 D CB 1.841 42.667 40.800 0.044 0.000 1.201 19 D HN 0.603 nan 8.370 nan 0.000 0.432 20 A N 2.506 125.388 122.820 0.103 0.000 1.933 20 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 20 A C 2.255 179.884 177.584 0.076 0.000 1.175 20 A CA 1.518 53.629 52.037 0.123 0.000 0.628 20 A CB -0.564 18.500 19.000 0.106 0.000 0.814 20 A HN 0.715 nan 8.150 nan 0.000 0.444 21 R N -0.860 119.668 120.500 0.046 0.000 2.075 21 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 21 R C 2.128 178.452 176.300 0.039 0.000 1.126 21 R CA 1.939 58.046 56.100 0.011 0.000 0.963 21 R CB -0.557 29.750 30.300 0.012 0.000 0.858 21 R HN 0.478 nan 8.270 nan 0.000 0.435 22 T N 1.351 115.964 114.554 0.099 0.000 2.708 22 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 22 T C 1.852 176.707 174.700 0.258 0.000 1.037 22 T CA 1.536 63.737 62.100 0.168 0.000 1.146 22 T CB -0.078 68.905 68.868 0.192 0.000 0.865 22 T HN 0.152 nan 8.240 nan 0.000 0.435 23 M N 1.064 120.822 119.600 0.264 0.000 2.082 23 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 23 M C 2.302 178.668 176.300 0.109 0.000 1.069 23 M CA 1.549 57.037 55.300 0.315 0.000 1.102 23 M CB -1.176 31.643 32.600 0.365 0.000 1.336 23 M HN 0.388 nan 8.290 nan 0.000 0.404 24 E N 0.418 120.479 120.200 -0.232 0.000 2.051 24 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 24 E C 2.077 178.557 176.600 -0.200 0.000 0.991 24 E CA 1.070 57.068 56.400 -0.671 0.000 0.799 24 E CB 0.018 29.261 29.700 -0.760 0.000 0.748 24 E HN 0.469 nan 8.360 nan 0.000 0.449 25 I N 0.034 120.585 120.570 -0.032 0.000 2.202 25 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 25 I C 2.559 178.816 176.117 0.233 0.000 1.091 25 I CA 1.403 62.734 61.300 0.050 0.000 1.368 25 I CB -0.511 37.531 38.000 0.069 0.000 1.058 25 I HN 0.305 nan 8.210 nan 0.000 0.410 26 H N -0.314 118.908 119.070 0.253 0.000 2.352 26 H HA -0.267 4.289 4.556 -0.000 0.000 0.299 26 H C 2.465 178.078 175.328 0.475 0.000 1.097 26 H CA 1.914 58.212 56.048 0.416 0.000 1.311 26 H CB 0.086 30.204 29.762 0.594 0.000 1.377 26 H HN 0.378 nan 8.280 nan 0.000 0.504 27 H N -0.572 118.670 119.070 0.287 0.000 2.294 27 H HA -0.091 4.465 4.556 -0.000 0.000 0.306 27 H C 2.240 177.632 175.328 0.106 0.000 1.065 27 H CA 1.854 57.966 56.048 0.106 0.000 1.343 27 H CB 0.090 29.705 29.762 -0.245 0.000 1.396 27 H HN 0.505 nan 8.280 nan 0.000 0.506 28 T N -1.524 113.001 114.554 -0.049 0.000 3.067 28 T HA 0.050 4.400 4.350 -0.000 0.000 0.261 28 T C 1.570 176.189 174.700 -0.135 0.000 1.110 28 T CA 0.257 62.264 62.100 -0.154 0.000 1.113 28 T CB 0.302 69.109 68.868 -0.102 0.000 0.917 28 T HN 0.124 nan 8.240 nan 0.000 0.499 29 K N 0.357 120.689 120.400 -0.114 0.000 2.267 29 K HA 0.242 4.561 4.320 -0.000 0.000 0.213 29 K C 2.334 178.764 176.600 -0.284 0.000 1.060 29 K CA 0.636 56.791 56.287 -0.220 0.000 0.935 29 K CB -0.731 31.588 32.500 -0.302 0.000 1.096 29 K HN 0.360 nan 8.250 nan 0.000 0.468 30 H N 0.527 119.491 119.070 -0.176 0.000 2.293 30 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 30 H C 2.226 177.345 175.328 -0.349 0.000 1.082 30 H CA 1.798 57.630 56.048 -0.359 0.000 1.308 30 H CB -0.199 29.331 29.762 -0.385 0.000 1.375 30 H HN 0.431 nan 8.280 nan 0.000 0.495 31 H N 0.308 119.349 119.070 -0.049 0.000 2.326 31 H HA -0.148 4.408 4.556 -0.000 0.000 0.301 31 H C 2.531 177.874 175.328 0.026 0.000 1.081 31 H CA 1.106 57.200 56.048 0.078 0.000 1.334 31 H CB 0.442 30.398 29.762 0.322 0.000 1.385 31 H HN 0.153 nan 8.280 nan 0.000 0.504 32 Q N 0.311 120.108 119.800 -0.005 0.000 2.112 32 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 32 Q C 2.234 178.188 176.000 -0.077 0.000 0.987 32 Q CA 2.547 58.290 55.803 -0.101 0.000 0.858 32 Q CB -0.497 28.151 28.738 -0.150 0.000 0.905 32 Q HN 0.396 nan 8.270 nan 0.000 0.420 33 T N -0.167 114.291 114.554 -0.159 0.000 2.720 33 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 33 T C 1.190 175.838 174.700 -0.087 0.000 1.037 33 T CA 1.561 63.547 62.100 -0.189 0.000 1.144 33 T CB -0.447 68.222 68.868 -0.332 0.000 0.864 33 T HN 0.344 nan 8.240 nan 0.000 0.444 34 Y N 1.007 121.354 120.300 0.078 0.000 2.181 34 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 34 Y C 2.579 178.554 175.900 0.124 0.000 1.146 34 Y CA -0.210 57.966 58.100 0.126 0.000 1.164 34 Y CB -1.245 37.324 38.460 0.181 0.000 0.982 34 Y HN 0.019 nan 8.280 nan 0.000 0.515 35 V N 0.258 120.308 119.914 0.226 0.000 2.295 35 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 35 V C 1.927 178.059 176.094 0.063 0.000 1.049 35 V CA 2.200 64.530 62.300 0.050 0.000 1.024 35 V CB -0.601 31.169 31.823 -0.088 0.000 0.648 35 V HN 0.308 nan 8.190 nan 0.000 0.447 36 D N 0.275 120.694 120.400 0.032 0.000 2.097 36 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 36 D C 2.043 178.366 176.300 0.038 0.000 0.989 36 D CA 1.293 55.300 54.000 0.012 0.000 0.827 36 D CB -0.486 40.303 40.800 -0.018 0.000 0.966 36 D HN 0.369 nan 8.370 nan 0.000 0.456 37 N N 0.465 119.206 118.700 0.069 0.000 2.270 37 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 37 N C 1.637 177.212 175.510 0.107 0.000 1.016 37 N CA 1.007 54.108 53.050 0.085 0.000 0.870 37 N CB -0.288 38.264 38.487 0.109 0.000 0.979 37 N HN 0.125 nan 8.380 nan 0.000 0.431 38 A N 1.381 124.295 122.820 0.157 0.000 1.898 38 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 38 A C 2.018 179.650 177.584 0.080 0.000 1.181 38 A CA 1.208 53.356 52.037 0.186 0.000 0.620 38 A CB -0.420 18.798 19.000 0.363 0.000 0.819 38 A HN 0.190 nan 8.150 nan 0.000 0.442 39 N N -0.014 118.705 118.700 0.032 0.000 2.166 39 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 39 N C 1.660 177.150 175.510 -0.033 0.000 1.019 39 N CA 1.659 54.671 53.050 -0.063 0.000 0.856 39 N CB -0.304 38.146 38.487 -0.061 0.000 0.993 39 N HN 0.487 nan 8.380 nan 0.000 0.426 40 K N 1.425 121.825 120.400 -0.000 0.000 2.026 40 K HA 0.044 4.364 4.320 -0.000 0.000 0.208 40 K C 1.736 178.343 176.600 0.011 0.000 1.048 40 K CA 1.463 57.752 56.287 0.005 0.000 0.929 40 K CB -0.668 31.841 32.500 0.015 0.000 0.713 40 K HN 0.100 nan 8.250 nan 0.000 0.439 41 A N 0.255 123.090 122.820 0.025 0.000 1.969 41 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 41 A C 2.107 179.704 177.584 0.021 0.000 1.169 41 A CA 1.321 53.375 52.037 0.028 0.000 0.635 41 A CB -0.500 18.526 19.000 0.044 0.000 0.810 41 A HN 0.328 nan 8.150 nan 0.000 0.445 42 L N -0.906 120.320 121.223 0.005 0.000 2.418 42 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 42 L C 2.275 179.149 176.870 0.006 0.000 1.125 42 L CA 0.413 55.255 54.840 0.004 0.000 0.835 42 L CB -0.371 41.645 42.059 -0.071 0.000 0.953 42 L HN 0.453 nan 8.230 nan 0.000 0.454 43 E N 0.642 120.839 120.200 -0.006 0.000 2.070 43 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 43 E C 1.558 178.164 176.600 0.010 0.000 1.004 43 E CA 1.307 57.704 56.400 -0.006 0.000 0.805 43 E CB -0.179 29.516 29.700 -0.007 0.000 0.744 43 E HN 0.486 nan 8.360 nan 0.000 0.451 44 G N 1.211 110.025 108.800 0.024 0.000 3.782 44 G HA2 0.109 4.069 3.960 -0.000 0.000 0.288 44 G HA3 0.109 4.069 3.960 -0.000 0.000 0.288 44 G C -0.132 174.802 174.900 0.058 0.000 1.300 44 G CA 0.218 45.337 45.100 0.031 0.000 1.261 44 G HN 0.190 nan 8.290 nan 0.000 0.591 45 T N -4.103 110.496 114.554 0.075 0.000 2.841 45 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 45 T C 0.008 174.759 174.700 0.086 0.000 1.166 45 T CA -0.689 61.500 62.100 0.148 0.000 1.007 45 T CB 2.233 71.270 68.868 0.282 0.000 1.253 45 T HN -0.140 nan 8.240 nan 0.000 0.511 46 E N 0.128 120.348 120.200 0.033 0.000 2.403 46 E HA 0.232 4.582 4.350 -0.000 0.000 0.188 46 E C -0.189 176.163 176.600 -0.413 0.000 1.056 46 E CA 0.073 56.339 56.400 -0.223 0.000 0.892 46 E CB -0.306 29.182 29.700 -0.354 0.000 1.049 46 E HN 0.689 nan 8.360 nan 0.000 0.465 47 F N -0.441 119.508 119.950 -0.002 0.000 2.682 47 F HA 0.292 4.819 4.527 -0.000 0.000 0.308 47 F C 1.862 177.656 175.800 -0.009 0.000 1.093 47 F CA -0.154 57.851 58.000 0.009 0.000 1.244 47 F CB 0.384 39.398 39.000 0.022 0.000 1.052 47 F HN -0.011 nan 8.300 nan 0.000 0.573 48 A N 0.075 122.940 122.820 0.074 0.000 2.206 48 A HA -0.081 4.239 4.320 -0.000 0.000 0.211 48 A C 1.777 179.341 177.584 -0.034 0.000 1.158 48 A CA 1.429 53.450 52.037 -0.028 0.000 0.761 48 A CB -0.557 18.410 19.000 -0.054 0.000 0.801 48 A HN 0.441 nan 8.150 nan 0.000 0.473 49 D N -1.379 119.024 120.400 0.006 0.000 2.369 49 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 49 D C -0.023 176.314 176.300 0.061 0.000 1.077 49 D CA -0.239 53.771 54.000 0.017 0.000 0.842 49 D CB 0.015 40.810 40.800 -0.008 0.000 0.947 49 D HN 0.188 nan 8.370 nan 0.000 0.509 50 L N 1.972 123.257 121.223 0.104 0.000 2.371 50 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 50 L C -2.066 174.931 176.870 0.212 0.000 1.124 50 L CA -1.721 53.204 54.840 0.141 0.000 0.816 50 L CB 0.660 42.826 42.059 0.177 0.000 1.129 50 L HN -0.207 nan 8.230 nan 0.000 0.448 51 P HA -0.003 nan 4.420 nan 0.000 0.269 51 P C 0.903 178.305 177.300 0.170 0.000 1.209 51 P CA -0.167 63.037 63.100 0.173 0.000 0.776 51 P CB 0.674 32.429 31.700 0.092 0.000 0.876 52 V N 2.307 122.280 119.914 0.099 0.000 2.392 52 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 52 V C 2.433 178.505 176.094 -0.036 0.000 1.059 52 V CA 2.929 65.210 62.300 -0.032 0.000 1.051 52 V CB -1.357 30.222 31.823 -0.407 0.000 0.658 52 V HN 0.693 nan 8.190 nan 0.000 0.455 53 E N -1.445 118.719 120.200 -0.060 0.000 2.268 53 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 53 E C 1.942 178.527 176.600 -0.025 0.000 0.995 53 E CA 1.294 57.653 56.400 -0.068 0.000 0.836 53 E CB -0.392 29.263 29.700 -0.076 0.000 0.763 53 E HN 0.740 nan 8.360 nan 0.000 0.491 54 Q N -0.912 118.902 119.800 0.022 0.000 2.123 54 Q HA 0.058 4.398 4.340 -0.000 0.000 0.196 54 Q C 2.397 178.442 176.000 0.075 0.000 0.958 54 Q CA 1.079 56.910 55.803 0.046 0.000 0.841 54 Q CB -0.439 28.338 28.738 0.064 0.000 0.915 54 Q HN 0.527 nan 8.270 nan 0.000 0.455 55 L N 1.833 123.126 121.223 0.117 0.000 2.013 55 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 55 L C 2.138 179.039 176.870 0.052 0.000 1.073 55 L CA 1.671 56.596 54.840 0.141 0.000 0.753 55 L CB -0.733 41.458 42.059 0.218 0.000 0.890 55 L HN 0.334 nan 8.230 nan 0.000 0.432 56 I N -3.176 117.401 120.570 0.012 0.000 2.830 56 I HA -0.174 3.996 4.170 -0.000 0.000 0.263 56 I C 1.746 177.837 176.117 -0.043 0.000 1.230 56 I CA 0.956 62.235 61.300 -0.034 0.000 1.480 56 I CB -0.717 37.236 38.000 -0.079 0.000 1.095 56 I HN 0.365 nan 8.210 nan 0.000 0.455 57 Q N 1.064 120.850 119.800 -0.024 0.000 2.444 57 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 57 Q C 0.702 176.703 176.000 0.002 0.000 0.948 57 Q CA 0.399 56.190 55.803 -0.020 0.000 0.946 57 Q CB 0.180 28.909 28.738 -0.015 0.000 1.027 57 Q HN 0.694 nan 8.270 nan 0.000 0.513 58 Q N -0.260 119.546 119.800 0.010 0.000 2.089 58 Q HA 0.198 4.538 4.340 -0.000 0.000 0.248 58 Q C 0.999 176.961 176.000 -0.063 0.000 0.828 58 Q CA -0.115 55.702 55.803 0.024 0.000 1.102 58 Q CB 0.734 29.553 28.738 0.134 0.000 1.221 58 Q HN 0.311 nan 8.270 nan 0.000 0.455 59 L N -0.045 121.133 121.223 -0.075 0.000 2.131 59 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 59 L C 1.122 177.928 176.870 -0.107 0.000 1.092 59 L CA 1.305 56.076 54.840 -0.114 0.000 0.759 59 L CB -0.049 41.967 42.059 -0.072 0.000 0.903 59 L HN 0.233 nan 8.230 nan 0.000 0.435 60 D N -0.301 120.063 120.400 -0.059 0.000 2.264 60 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 60 D C 2.162 178.443 176.300 -0.031 0.000 0.966 60 D CA 0.748 54.726 54.000 -0.036 0.000 0.864 60 D CB 0.131 40.924 40.800 -0.012 0.000 0.933 60 D HN 0.203 nan 8.370 nan 0.000 0.499 61 R N 0.046 120.524 120.500 -0.036 0.000 2.246 61 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 61 R C 0.793 177.064 176.300 -0.047 0.000 0.984 61 R CA 0.036 56.158 56.100 0.036 0.000 1.015 61 R CB 0.135 30.547 30.300 0.186 0.000 0.930 61 R HN 0.144 nan 8.270 nan 0.000 0.475 62 V N 0.097 119.802 119.914 -0.349 0.000 3.133 62 V HA 0.294 4.414 4.120 -0.000 0.000 0.305 62 V C -2.306 173.696 176.094 -0.152 0.000 1.084 62 V CA -2.402 59.580 62.300 -0.530 0.000 1.089 62 V CB 0.359 31.772 31.823 -0.683 0.000 1.073 62 V HN -0.093 nan 8.190 nan 0.000 0.477 63 P HA 0.152 nan 4.420 nan 0.000 0.265 63 P C 0.703 177.987 177.300 -0.027 0.000 1.187 63 P CA 0.787 63.883 63.100 -0.006 0.000 0.766 63 P CB 0.560 32.273 31.700 0.022 0.000 0.820 64 A N 4.004 126.819 122.820 -0.009 0.000 1.917 64 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 64 A C 1.745 179.325 177.584 -0.006 0.000 1.182 64 A CA 2.114 54.146 52.037 -0.009 0.000 0.633 64 A CB -1.146 17.855 19.000 0.001 0.000 0.819 64 A HN 0.679 nan 8.150 nan 0.000 0.448 65 D N -0.554 119.846 120.400 0.001 0.000 2.348 65 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 65 D C 1.330 177.633 176.300 0.004 0.000 0.970 65 D CA 1.149 55.153 54.000 0.006 0.000 0.889 65 D CB -0.271 40.535 40.800 0.011 0.000 0.912 65 D HN 0.515 nan 8.370 nan 0.000 0.524 66 K N -0.144 120.251 120.400 -0.008 0.000 2.358 66 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 66 K C 1.885 178.470 176.600 -0.025 0.000 1.025 66 K CA -0.232 56.048 56.287 -0.012 0.000 1.104 66 K CB 0.672 33.161 32.500 -0.019 0.000 0.855 66 K HN -0.025 nan 8.250 nan 0.000 0.531 67 K N 1.145 121.526 120.400 -0.032 0.000 2.002 67 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 67 K C 2.010 178.604 176.600 -0.010 0.000 1.048 67 K CA 1.753 58.017 56.287 -0.039 0.000 0.930 67 K CB -0.235 32.244 32.500 -0.035 0.000 0.714 67 K HN 0.219 nan 8.250 nan 0.000 0.438 68 G N 0.359 109.165 108.800 0.009 0.000 2.459 68 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 68 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 68 G C 1.589 176.518 174.900 0.048 0.000 1.183 68 G CA 1.054 46.173 45.100 0.031 0.000 0.776 68 G HN 0.463 nan 8.290 nan 0.000 0.552 69 A N 0.308 123.157 122.820 0.048 0.000 1.933 69 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 69 A C 2.458 180.089 177.584 0.077 0.000 1.175 69 A CA 1.356 53.435 52.037 0.070 0.000 0.628 69 A CB -0.354 18.683 19.000 0.060 0.000 0.814 69 A HN 0.370 nan 8.150 nan 0.000 0.444 70 L N -1.353 119.899 121.223 0.047 0.000 2.095 70 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 70 L C 2.731 179.627 176.870 0.043 0.000 1.080 70 L CA 1.412 56.283 54.840 0.052 0.000 0.759 70 L CB -0.464 41.599 42.059 0.006 0.000 0.914 70 L HN 0.484 nan 8.230 nan 0.000 0.439 71 R N 0.549 121.062 120.500 0.021 0.000 2.094 71 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 71 R C 2.088 178.405 176.300 0.028 0.000 1.137 71 R CA 2.206 58.315 56.100 0.014 0.000 0.943 71 R CB -0.163 30.147 30.300 0.017 0.000 0.850 71 R HN 0.365 nan 8.270 nan 0.000 0.433 72 N N 0.304 119.043 118.700 0.065 0.000 2.106 72 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 72 N C 1.276 176.814 175.510 0.047 0.000 1.029 72 N CA 1.418 54.523 53.050 0.092 0.000 0.848 72 N CB -0.373 38.210 38.487 0.161 0.000 1.007 72 N HN 0.368 nan 8.380 nan 0.000 0.423 73 N N 0.470 119.241 118.700 0.117 0.000 2.387 73 N HA 0.093 4.833 4.740 -0.000 0.000 0.176 73 N C 1.585 177.190 175.510 0.157 0.000 1.022 73 N CA 0.646 53.812 53.050 0.193 0.000 0.883 73 N CB -0.028 38.614 38.487 0.258 0.000 1.019 73 N HN 0.139 nan 8.380 nan 0.000 0.435 74 A N 1.170 124.074 122.820 0.140 0.000 1.898 74 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 74 A C 2.323 179.905 177.584 -0.003 0.000 1.181 74 A CA 1.787 53.904 52.037 0.135 0.000 0.620 74 A CB -1.151 17.942 19.000 0.156 0.000 0.819 74 A HN 0.318 nan 8.150 nan 0.000 0.442 75 G N -0.245 108.523 108.800 -0.054 0.000 2.491 75 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 75 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 75 G C 1.591 176.340 174.900 -0.252 0.000 1.180 75 G CA 1.358 46.370 45.100 -0.147 0.000 0.774 75 G HN 0.722 nan 8.290 nan 0.000 0.562 76 G N -0.035 108.552 108.800 -0.355 0.000 2.440 76 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 76 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 76 G C 1.628 176.433 174.900 -0.158 0.000 1.154 76 G CA 1.567 46.281 45.100 -0.643 0.000 0.767 76 G HN 0.580 nan 8.290 nan 0.000 0.552 77 H N 1.346 120.363 119.070 -0.088 0.000 2.293 77 H HA 0.119 4.675 4.556 -0.000 0.000 0.300 77 H C 2.701 177.981 175.328 -0.080 0.000 1.082 77 H CA 1.961 58.042 56.048 0.056 0.000 1.308 77 H CB -0.601 29.189 29.762 0.046 0.000 1.375 77 H HN 0.263 nan 8.280 nan 0.000 0.495 78 A N 0.745 123.367 122.820 -0.330 0.000 1.883 78 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 78 A C 2.300 179.656 177.584 -0.380 0.000 1.186 78 A CA 1.972 53.776 52.037 -0.389 0.000 0.624 78 A CB -0.565 18.254 19.000 -0.302 0.000 0.822 78 A HN 0.583 nan 8.150 nan 0.000 0.444 79 N N -0.554 117.861 118.700 -0.476 0.000 2.106 79 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 79 N C 1.536 176.598 175.510 -0.746 0.000 1.029 79 N CA 1.853 54.443 53.050 -0.767 0.000 0.848 79 N CB -0.740 36.922 38.487 -1.375 0.000 1.007 79 N HN 0.748 nan 8.380 nan 0.000 0.423 80 H N -0.084 118.663 119.070 -0.539 0.000 2.423 80 H HA 0.149 4.705 4.556 -0.000 0.000 0.297 80 H C 2.111 177.038 175.328 -0.669 0.000 1.075 80 H CA 1.332 56.974 56.048 -0.677 0.000 1.342 80 H CB 0.047 29.259 29.762 -0.916 0.000 1.395 80 H HN 0.103 nan 8.280 nan 0.000 0.530 81 S N 0.241 115.821 115.700 -0.200 0.000 2.356 81 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 81 S C 2.157 176.770 174.600 0.023 0.000 1.032 81 S CA 1.318 59.574 58.200 0.092 0.000 1.005 81 S CB -0.244 62.942 63.200 -0.023 0.000 0.867 81 S HN 0.383 nan 8.310 nan 0.000 0.449 82 M N 0.124 119.689 119.600 -0.059 0.000 2.080 82 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 82 M C 1.954 178.315 176.300 0.100 0.000 1.068 82 M CA 1.673 56.990 55.300 0.028 0.000 1.109 82 M CB -0.282 32.340 32.600 0.036 0.000 1.342 82 M HN 0.346 nan 8.290 nan 0.000 0.405 83 F N 0.148 119.997 119.950 -0.167 0.000 2.091 83 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 83 F C 1.470 177.299 175.800 0.048 0.000 1.103 83 F CA 1.812 59.753 58.000 -0.097 0.000 1.228 83 F CB -0.946 37.910 39.000 -0.239 0.000 0.984 83 F HN 0.268 nan 8.300 nan 0.000 0.477 84 W N 0.279 121.692 121.300 0.188 0.000 2.363 84 W HA -0.173 4.487 4.660 -0.000 0.000 0.296 84 W C 2.421 179.001 176.519 0.102 0.000 1.212 84 W CA 0.811 58.215 57.345 0.098 0.000 1.260 84 W CB -0.736 28.770 29.460 0.078 0.000 1.131 84 W HN 0.061 nan 8.180 nan 0.000 0.530 85 Q N 0.090 120.054 119.800 0.274 0.000 2.245 85 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 85 Q C 1.834 177.912 176.000 0.130 0.000 0.955 85 Q CA 1.110 57.024 55.803 0.184 0.000 0.870 85 Q CB -0.252 28.569 28.738 0.138 0.000 0.945 85 Q HN 0.482 nan 8.270 nan 0.000 0.461 86 I N -3.324 117.301 120.570 0.092 0.000 3.793 86 I HA 0.159 4.329 4.170 -0.000 0.000 0.315 86 I C 0.423 176.476 176.117 -0.107 0.000 1.275 86 I CA 0.416 61.718 61.300 0.004 0.000 1.214 86 I CB -0.022 38.004 38.000 0.044 0.000 1.018 86 I HN -0.090 nan 8.210 nan 0.000 0.439 87 M N 0.747 120.317 119.600 -0.050 0.000 2.654 87 M HA 0.778 5.258 4.480 -0.000 0.000 0.310 87 M C 0.179 176.425 176.300 -0.090 0.000 1.211 87 M CA -0.458 54.749 55.300 -0.155 0.000 0.947 87 M CB 2.060 34.555 32.600 -0.175 0.000 1.647 87 M HN 0.239 nan 8.290 nan 0.000 0.481 88 G N 0.604 109.256 108.800 -0.246 0.000 2.547 88 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 88 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 88 G C -2.054 172.702 174.900 -0.238 0.000 1.471 88 G CA -0.792 44.168 45.100 -0.234 0.000 0.798 88 G HN 0.726 nan 8.290 nan 0.000 0.504 89 Q N -0.528 119.161 119.800 -0.185 0.000 2.260 89 Q HA 0.530 4.870 4.340 -0.000 0.000 0.238 89 Q C 0.897 176.880 176.000 -0.028 0.000 0.948 89 Q CA -0.051 55.697 55.803 -0.092 0.000 0.895 89 Q CB 1.505 30.203 28.738 -0.066 0.000 1.218 89 Q HN 2.211 nan 8.270 nan 0.000 0.470 90 G N 1.179 109.981 108.800 0.004 0.000 2.283 90 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 90 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 90 G C -0.117 174.793 174.900 0.015 0.000 1.029 90 G CA 0.417 45.528 45.100 0.019 0.000 0.840 90 G HN 0.575 nan 8.290 nan 0.000 0.505 97 N N 1.819 120.562 118.700 0.071 0.000 2.420 97 N HA 0.501 5.241 4.740 -0.000 0.000 0.262 97 N C -0.133 175.404 175.510 0.045 0.000 1.144 97 N CA 0.663 53.782 53.050 0.115 0.000 0.952 97 N CB 0.199 38.805 38.487 0.200 0.000 1.081 97 N HN 0.762 nan 8.380 nan 0.000 0.480 98 Q N 2.346 121.975 119.800 -0.285 0.000 2.575 98 Q HA 0.603 4.943 4.340 -0.000 0.000 0.290 98 Q C -3.070 172.241 176.000 -1.149 0.000 0.963 98 Q CA -1.606 53.506 55.803 -1.151 0.000 0.783 98 Q CB 1.950 29.921 28.738 -1.278 0.000 1.467 98 Q HN 0.250 nan 8.270 nan 0.000 0.402 99 P HA 0.348 nan 4.420 nan 0.000 0.279 99 P C -0.720 176.249 177.300 -0.552 0.000 1.282 99 P CA -0.248 62.343 63.100 -0.848 0.000 0.788 99 P CB 1.381 32.539 31.700 -0.903 0.000 1.139 100 S N -2.724 112.785 115.700 -0.319 0.000 2.720 100 S HA 0.678 5.148 4.470 -0.000 0.000 0.287 100 S C -0.002 174.505 174.600 -0.155 0.000 1.168 100 S CA 0.210 58.278 58.200 -0.220 0.000 0.832 100 S CB 1.063 64.176 63.200 -0.146 0.000 1.166 100 S HN 1.011 nan 8.310 nan 0.000 0.493 101 G N 0.988 109.722 108.800 -0.111 0.000 2.566 101 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 101 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 101 G C 0.817 175.676 174.900 -0.068 0.000 1.225 101 G CA 1.398 46.459 45.100 -0.065 0.000 0.966 101 G HN 1.205 nan 8.290 nan 0.000 0.560 102 E N -1.100 119.090 120.200 -0.017 0.000 2.150 102 E HA 0.163 4.513 4.350 -0.000 0.000 0.193 102 E C 2.774 179.305 176.600 -0.115 0.000 0.985 102 E CA 2.246 58.655 56.400 0.014 0.000 0.814 102 E CB -0.221 29.566 29.700 0.145 0.000 0.752 102 E HN 1.476 nan 8.360 nan 0.000 0.466 103 L N -0.264 120.836 121.223 -0.206 0.000 2.017 103 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 103 L C 2.487 179.131 176.870 -0.377 0.000 1.073 103 L CA 2.017 56.572 54.840 -0.475 0.000 0.745 103 L CB -0.519 41.363 42.059 -0.294 0.000 0.894 103 L HN 0.389 nan 8.230 nan 0.000 0.432 104 L N -0.293 120.753 121.223 -0.296 0.000 2.042 104 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 104 L C 2.102 178.866 176.870 -0.175 0.000 1.076 104 L CA 1.891 56.566 54.840 -0.273 0.000 0.749 104 L CB -1.067 40.825 42.059 -0.278 0.000 0.893 104 L HN 0.340 nan 8.230 nan 0.000 0.432 105 D N -0.235 120.080 120.400 -0.142 0.000 2.117 105 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 105 D C 2.170 178.417 176.300 -0.089 0.000 0.987 105 D CA 1.548 55.495 54.000 -0.088 0.000 0.829 105 D CB -0.152 40.617 40.800 -0.053 0.000 0.961 105 D HN 0.499 nan 8.370 nan 0.000 0.460 106 A N 0.509 123.242 122.820 -0.146 0.000 1.930 106 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 106 A C 2.365 179.879 177.584 -0.116 0.000 1.175 106 A CA 0.685 52.638 52.037 -0.141 0.000 0.627 106 A CB -0.579 18.252 19.000 -0.281 0.000 0.815 106 A HN 0.179 nan 8.150 nan 0.000 0.443 107 I N 0.027 120.535 120.570 -0.104 0.000 2.252 107 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 107 I C 2.062 178.255 176.117 0.128 0.000 1.102 107 I CA 0.982 62.330 61.300 0.080 0.000 1.385 107 I CB -0.341 37.635 38.000 -0.039 0.000 1.064 107 I HN 0.285 nan 8.210 nan 0.000 0.414 108 N N 0.442 119.157 118.700 0.025 0.000 2.120 108 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 108 N C 2.076 177.588 175.510 0.003 0.000 1.024 108 N CA 1.867 54.935 53.050 0.030 0.000 0.852 108 N CB -0.409 38.074 38.487 -0.007 0.000 1.003 108 N HN 0.384 nan 8.380 nan 0.000 0.424 109 S N 0.039 115.715 115.700 -0.040 0.000 2.395 109 S HA 0.134 4.604 4.470 -0.000 0.000 0.225 109 S C 2.045 176.571 174.600 -0.123 0.000 1.027 109 S CA 0.829 58.993 58.200 -0.060 0.000 0.965 109 S CB -0.133 63.037 63.200 -0.050 0.000 0.812 109 S HN 0.283 nan 8.310 nan 0.000 0.482 110 A N 0.525 123.201 122.820 -0.240 0.000 1.897 110 A HA 0.327 4.647 4.320 -0.000 0.000 0.215 110 A C 1.511 178.729 177.584 -0.610 0.000 1.181 110 A CA 0.966 52.676 52.037 -0.544 0.000 0.620 110 A CB -0.564 17.867 19.000 -0.948 0.000 0.821 110 A HN 0.610 nan 8.150 nan 0.000 0.443 111 F N -2.244 117.745 119.950 0.066 0.000 2.706 111 F HA 0.424 4.951 4.527 -0.000 0.000 0.313 111 F C 1.818 177.653 175.800 0.058 0.000 1.096 111 F CA 0.249 58.305 58.000 0.092 0.000 1.219 111 F CB 0.540 39.645 39.000 0.174 0.000 1.051 111 F HN 0.383 nan 8.300 nan 0.000 0.568 112 G N 0.611 109.503 108.800 0.153 0.000 2.358 112 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.224 112 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.224 112 G C 0.299 175.254 174.900 0.090 0.000 1.073 112 G CA 0.209 45.367 45.100 0.096 0.000 0.635 112 G HN 0.870 nan 8.290 nan 0.000 0.509 113 S N -1.729 114.053 115.700 0.137 0.000 2.611 113 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 113 S C 0.171 174.860 174.600 0.148 0.000 1.131 113 S CA 0.386 58.648 58.200 0.103 0.000 0.826 113 S CB 0.682 63.913 63.200 0.051 0.000 1.095 113 S HN 1.298 nan 8.310 nan 0.000 0.461 114 F N 1.730 121.648 119.950 -0.054 0.000 2.134 114 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 114 F C 1.723 177.462 175.800 -0.102 0.000 1.097 114 F CA 2.083 60.025 58.000 -0.096 0.000 1.264 114 F CB -0.473 38.384 39.000 -0.239 0.000 1.001 114 F HN 0.700 nan 8.300 nan 0.000 0.479 115 D N 0.309 120.585 120.400 -0.206 0.000 2.117 115 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 115 D C 2.372 178.504 176.300 -0.280 0.000 0.987 115 D CA 1.493 55.303 54.000 -0.316 0.000 0.829 115 D CB -0.592 40.114 40.800 -0.157 0.000 0.961 115 D HN 0.378 nan 8.370 nan 0.000 0.460 116 A N 0.395 123.138 122.820 -0.127 0.000 1.929 116 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 116 A C 2.054 179.572 177.584 -0.110 0.000 1.176 116 A CA 0.816 52.814 52.037 -0.066 0.000 0.628 116 A CB -0.895 18.133 19.000 0.046 0.000 0.816 116 A HN 0.271 nan 8.150 nan 0.000 0.444 117 F N 1.041 120.834 119.950 -0.261 0.000 2.095 117 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 117 F C 2.017 177.545 175.800 -0.454 0.000 1.104 117 F CA 2.169 59.855 58.000 -0.524 0.000 1.232 117 F CB -0.274 38.376 39.000 -0.583 0.000 0.987 117 F HN 0.102 nan 8.300 nan 0.000 0.475 118 K N -0.017 119.742 120.400 -1.068 0.000 2.057 118 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 118 K C 2.153 178.482 176.600 -0.452 0.000 1.049 118 K CA 1.899 57.494 56.287 -1.154 0.000 0.931 118 K CB -0.351 31.277 32.500 -1.453 0.000 0.714 118 K HN 0.488 nan 8.250 nan 0.000 0.440 119 Q N 0.619 120.210 119.800 -0.348 0.000 2.050 119 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 119 Q C 2.145 178.074 176.000 -0.119 0.000 0.980 119 Q CA 1.441 57.147 55.803 -0.162 0.000 0.840 119 Q CB -0.036 28.627 28.738 -0.126 0.000 0.898 119 Q HN 0.202 nan 8.270 nan 0.000 0.424 120 K N 0.028 120.330 120.400 -0.163 0.000 2.057 120 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 120 K C 1.878 178.434 176.600 -0.074 0.000 1.050 120 K CA 0.964 57.200 56.287 -0.085 0.000 0.935 120 K CB -0.111 32.364 32.500 -0.040 0.000 0.715 120 K HN 0.092 nan 8.250 nan 0.000 0.439 121 F N 2.179 121.921 119.950 -0.347 0.000 2.075 121 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 121 F C 1.965 177.688 175.800 -0.128 0.000 1.113 121 F CA 1.704 59.562 58.000 -0.236 0.000 1.218 121 F CB -0.024 38.744 39.000 -0.385 0.000 0.984 121 F HN 0.102 nan 8.300 nan 0.000 0.472 122 E N -0.042 120.240 120.200 0.137 0.000 2.097 122 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 122 E C 1.851 178.396 176.600 -0.093 0.000 1.000 122 E CA 1.619 58.028 56.400 0.016 0.000 0.804 122 E CB -0.262 29.493 29.700 0.091 0.000 0.740 122 E HN 0.444 nan 8.360 nan 0.000 0.454 123 D N 0.126 120.483 120.400 -0.072 0.000 2.117 123 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 123 D C 1.897 178.140 176.300 -0.094 0.000 0.987 123 D CA 1.295 55.253 54.000 -0.069 0.000 0.829 123 D CB -0.344 40.431 40.800 -0.040 0.000 0.961 123 D HN 0.176 nan 8.370 nan 0.000 0.460 124 A N 1.067 123.812 122.820 -0.125 0.000 1.883 124 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 124 A C 2.311 179.771 177.584 -0.207 0.000 1.186 124 A CA 2.512 54.461 52.037 -0.145 0.000 0.624 124 A CB -0.767 18.131 19.000 -0.170 0.000 0.822 124 A HN 0.251 nan 8.150 nan 0.000 0.444 125 A N -0.604 122.024 122.820 -0.319 0.000 1.930 125 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 125 A C 2.124 179.568 177.584 -0.232 0.000 1.175 125 A CA 1.653 53.479 52.037 -0.351 0.000 0.627 125 A CB -0.363 18.349 19.000 -0.480 0.000 0.815 125 A HN 0.526 nan 8.150 nan 0.000 0.443 126 K N -0.485 119.808 120.400 -0.178 0.000 2.057 126 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 126 K C 1.869 178.430 176.600 -0.065 0.000 1.050 126 K CA 1.740 57.954 56.287 -0.121 0.000 0.935 126 K CB -0.301 32.143 32.500 -0.093 0.000 0.715 126 K HN 0.691 nan 8.250 nan 0.000 0.439 127 T N -1.156 113.367 114.554 -0.052 0.000 3.129 127 T HA 0.056 4.406 4.350 -0.000 0.000 0.251 127 T C 0.800 175.513 174.700 0.022 0.000 1.117 127 T CA -0.197 61.901 62.100 -0.002 0.000 1.034 127 T CB -0.007 68.855 68.868 -0.010 0.000 0.968 127 T HN -0.107 nan 8.240 nan 0.000 0.526 128 R N 1.665 122.149 120.500 -0.027 0.000 2.357 128 R HA 0.329 4.669 4.340 -0.000 0.000 0.330 128 R C -0.981 175.320 176.300 0.002 0.000 1.102 128 R CA -1.248 54.837 56.100 -0.025 0.000 0.974 128 R CB -1.291 28.947 30.300 -0.102 0.000 1.002 128 R HN 0.355 nan 8.270 nan 0.000 0.463 129 F N 4.966 124.862 119.950 -0.090 0.000 2.420 129 F HA 0.496 5.023 4.527 -0.000 0.000 0.352 129 F C 1.152 176.879 175.800 -0.122 0.000 1.108 129 F CA 1.323 59.268 58.000 -0.091 0.000 1.162 129 F CB 0.754 39.713 39.000 -0.067 0.000 1.118 129 F HN 0.817 nan 8.300 nan 0.000 0.510 130 G N 3.265 111.676 108.800 -0.647 0.000 2.499 130 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.232 130 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.232 130 G C -0.798 173.811 174.900 -0.486 0.000 1.251 130 G CA -0.431 44.354 45.100 -0.526 0.000 0.917 130 G HN 0.819 nan 8.290 nan 0.000 0.580 131 S N 0.504 115.838 115.700 -0.610 0.000 2.586 131 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 131 S C 0.719 174.957 174.600 -0.604 0.000 1.281 131 S CA 0.880 58.494 58.200 -0.977 0.000 1.035 131 S CB 1.168 63.223 63.200 -1.910 0.000 0.962 131 S HN 2.266 nan 8.310 nan 0.000 0.512 132 G N 0.600 109.132 108.800 -0.447 0.000 2.323 132 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 132 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 132 G C -2.612 172.219 174.900 -0.115 0.000 1.278 132 G CA -0.915 44.190 45.100 0.008 0.000 0.860 132 G HN 0.547 nan 8.290 nan 0.000 0.504 133 W N -0.118 121.074 121.300 -0.180 0.000 2.936 133 W HA 0.775 5.435 4.660 -0.000 0.000 0.338 133 W C 0.155 176.269 176.519 -0.676 0.000 1.121 133 W CA -0.171 56.834 57.345 -0.567 0.000 1.209 133 W CB 2.448 31.366 29.460 -0.903 0.000 1.420 133 W HN 0.920 nan 8.180 nan 0.000 0.516 134 A N 1.657 124.082 122.820 -0.657 0.000 2.325 134 A HA 0.916 5.236 4.320 -0.000 0.000 0.333 134 A C -1.901 175.259 177.584 -0.707 0.000 1.155 134 A CA -0.528 51.107 52.037 -0.671 0.000 0.814 134 A CB 0.626 19.086 19.000 -0.900 0.000 1.206 134 A HN 0.670 nan 8.150 nan 0.000 0.482 135 W N 0.716 121.995 121.300 -0.035 0.000 2.936 135 W HA 0.563 5.223 4.660 -0.000 0.000 0.338 135 W C -0.853 175.940 176.519 0.458 0.000 1.121 135 W CA -0.619 56.878 57.345 0.254 0.000 1.209 135 W CB 1.916 31.474 29.460 0.163 0.000 1.420 135 W HN 0.533 nan 8.180 nan 0.000 0.516 136 L N 4.659 126.402 121.223 0.867 0.000 2.280 136 L HA 0.762 5.102 4.340 -0.000 0.000 0.287 136 L C -0.460 176.708 176.870 0.498 0.000 1.023 136 L CA -0.883 54.375 54.840 0.696 0.000 0.819 136 L CB 0.525 42.967 42.059 0.638 0.000 1.212 136 L HN 0.312 nan 8.230 nan 0.000 0.420 137 V N 3.275 123.431 119.914 0.403 0.000 2.864 137 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 137 V C -0.569 175.667 176.094 0.236 0.000 1.073 137 V CA -0.818 61.637 62.300 0.258 0.000 0.956 137 V CB 1.863 33.779 31.823 0.155 0.000 1.023 137 V HN 0.404 nan 8.190 nan 0.000 0.435 138 V N 3.171 123.191 119.914 0.178 0.000 2.383 138 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 138 V C 0.047 176.194 176.094 0.088 0.000 1.036 138 V CA -0.325 62.068 62.300 0.155 0.000 0.889 138 V CB 1.107 33.015 31.823 0.142 0.000 0.985 138 V HN 0.907 nan 8.190 nan 0.000 0.459 139 K N 3.198 123.646 120.400 0.080 0.000 2.507 139 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 139 K C -0.470 176.152 176.600 0.036 0.000 0.943 139 K CA -0.519 55.797 56.287 0.047 0.000 0.808 139 K CB 1.229 33.760 32.500 0.052 0.000 1.142 139 K HN 0.729 nan 8.250 nan 0.000 0.426 140 D N 2.940 123.352 120.400 0.020 0.000 2.772 140 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 140 D C 0.691 177.001 176.300 0.016 0.000 1.143 140 D CA 1.671 55.679 54.000 0.013 0.000 0.700 140 D CB -1.177 39.630 40.800 0.012 0.000 1.076 140 D HN 1.001 nan 8.370 nan 0.000 0.430 141 G N -1.682 107.129 108.800 0.019 0.000 2.189 141 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 141 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 141 G C 0.452 175.392 174.900 0.067 0.000 0.975 141 G CA 1.625 46.740 45.100 0.025 0.000 0.644 141 G HN 1.070 nan 8.290 nan 0.000 0.537 142 K N 0.034 120.471 120.400 0.062 0.000 2.259 142 K HA 0.888 5.208 4.320 -0.000 0.000 0.249 142 K C 0.135 176.783 176.600 0.079 0.000 0.942 142 K CA -0.582 55.737 56.287 0.053 0.000 0.816 142 K CB 1.149 33.652 32.500 0.004 0.000 1.155 142 K HN 0.601 nan 8.250 nan 0.000 0.428 143 L N 1.591 122.845 121.223 0.051 0.000 2.371 143 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 143 L C -0.232 176.695 176.870 0.095 0.000 1.124 143 L CA -0.370 54.544 54.840 0.124 0.000 0.816 143 L CB 1.390 43.541 42.059 0.153 0.000 1.129 143 L HN 0.926 nan 8.230 nan 0.000 0.448 144 D N 0.841 121.440 120.400 0.332 0.000 2.596 144 D HA 0.466 5.106 4.640 -0.000 0.000 0.262 144 D C -1.475 175.180 176.300 0.592 0.000 1.210 144 D CA -0.277 53.986 54.000 0.439 0.000 0.873 144 D CB 2.552 43.496 40.800 0.240 0.000 1.408 144 D HN 0.041 nan 8.370 nan 0.000 0.441 145 V N 1.720 121.972 119.914 0.562 0.000 2.417 145 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 145 V C 0.082 176.350 176.094 0.290 0.000 1.024 145 V CA -0.528 62.035 62.300 0.437 0.000 0.861 145 V CB 1.153 33.189 31.823 0.355 0.000 0.985 145 V HN 0.501 nan 8.190 nan 0.000 0.436 146 V N 2.222 122.304 119.914 0.281 0.000 3.160 146 V HA 1.024 5.144 4.120 -0.000 0.000 0.310 146 V C -0.368 175.876 176.094 0.250 0.000 1.181 146 V CA -0.581 61.855 62.300 0.227 0.000 1.047 146 V CB 2.209 34.158 31.823 0.211 0.000 1.068 146 V HN 0.907 nan 8.190 nan 0.000 0.441 147 S N 0.467 116.291 115.700 0.207 0.000 2.632 147 S HA 0.952 5.422 4.470 -0.000 0.000 0.289 147 S C -0.372 174.389 174.600 0.267 0.000 1.115 147 S CA -0.002 58.325 58.200 0.212 0.000 0.889 147 S CB 1.967 65.181 63.200 0.024 0.000 1.116 147 S HN 2.057 nan 8.310 nan 0.000 0.486 148 T N -1.401 113.352 114.554 0.333 0.000 2.901 148 T HA 0.847 5.197 4.350 -0.000 0.000 0.293 148 T C -0.213 174.626 174.700 0.231 0.000 1.084 148 T CA -0.746 61.532 62.100 0.297 0.000 1.008 148 T CB 1.219 70.333 68.868 0.410 0.000 1.170 148 T HN 1.345 nan 8.240 nan 0.000 0.509 149 A N 2.177 125.101 122.820 0.173 0.000 2.310 149 A HA 0.727 5.047 4.320 -0.000 0.000 0.299 149 A C 0.828 178.536 177.584 0.207 0.000 1.147 149 A CA -0.492 51.617 52.037 0.120 0.000 0.818 149 A CB -0.506 18.535 19.000 0.068 0.000 1.096 149 A HN 1.041 nan 8.150 nan 0.000 0.495 150 N N 0.239 119.046 118.700 0.178 0.000 1.293 150 N HA -0.189 4.550 4.740 -0.000 0.000 0.140 150 N C 0.129 176.106 175.510 0.778 0.000 0.753 150 N CA 1.633 54.935 53.050 0.419 0.000 0.979 150 N CB -0.673 37.988 38.487 0.291 0.000 1.228 150 N HN 0.762 nan 8.380 nan 0.000 0.509 151 Q N 1.853 121.957 119.800 0.506 0.000 2.188 151 Q HA 0.232 4.572 4.340 -0.000 0.000 0.212 151 Q C -0.863 175.184 176.000 0.077 0.000 0.846 151 Q CA 0.058 56.005 55.803 0.240 0.000 0.989 151 Q CB -0.112 28.610 28.738 -0.025 0.000 1.114 151 Q HN 0.411 nan 8.270 nan 0.000 0.488 152 D N 1.820 122.307 120.400 0.145 0.000 2.423 152 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 152 D C 0.068 176.374 176.300 0.009 0.000 1.142 152 D CA 0.518 54.553 54.000 0.058 0.000 0.884 152 D CB 0.699 41.550 40.800 0.085 0.000 1.199 152 D HN -0.046 nan 8.370 nan 0.000 0.438 153 N N 1.535 120.136 118.700 -0.164 0.000 2.258 153 N HA 0.227 4.966 4.740 -0.000 0.000 0.299 153 N C -2.309 172.939 175.510 -0.437 0.000 1.047 153 N CA -2.024 50.752 53.050 -0.458 0.000 0.814 153 N CB 2.416 40.611 38.487 -0.487 0.000 1.413 153 N HN -0.168 nan 8.380 nan 0.000 0.478 154 P HA -0.044 nan 4.420 nan 0.000 0.218 154 P C 1.426 178.566 177.300 -0.267 0.000 1.146 154 P CA 0.958 63.828 63.100 -0.383 0.000 0.813 154 P CB 0.357 31.794 31.700 -0.438 0.000 0.778 155 L N -2.091 118.947 121.223 -0.307 0.000 2.353 155 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 155 L C 2.254 179.040 176.870 -0.140 0.000 1.133 155 L CA 1.098 55.819 54.840 -0.199 0.000 0.798 155 L CB -0.725 41.211 42.059 -0.205 0.000 0.922 155 L HN 0.040 nan 8.230 nan 0.000 0.445 156 M N -0.725 118.788 119.600 -0.145 0.000 2.476 156 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 156 M C 1.084 177.343 176.300 -0.067 0.000 1.079 156 M CA 0.787 56.030 55.300 -0.094 0.000 1.104 156 M CB -0.319 32.229 32.600 -0.087 0.000 1.409 156 M HN 0.345 nan 8.290 nan 0.000 0.467 157 G N 0.663 109.419 108.800 -0.074 0.000 2.707 157 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 157 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 157 G C -0.009 174.871 174.900 -0.033 0.000 1.315 157 G CA -0.081 44.991 45.100 -0.048 0.000 0.832 157 G HN 0.422 nan 8.290 nan 0.000 0.573 158 E N -0.024 120.164 120.200 -0.020 0.000 2.072 158 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 158 E C 2.794 179.393 176.600 -0.003 0.000 0.985 158 E CA 1.890 58.286 56.400 -0.008 0.000 0.801 158 E CB -0.251 29.448 29.700 -0.001 0.000 0.750 158 E HN 1.059 nan 8.360 nan 0.000 0.452 159 A N 0.713 123.530 122.820 -0.005 0.000 1.933 159 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 159 A C 2.075 179.659 177.584 -0.000 0.000 1.175 159 A CA 1.217 53.254 52.037 -0.001 0.000 0.628 159 A CB -0.376 18.623 19.000 -0.002 0.000 0.814 159 A HN 0.311 nan 8.150 nan 0.000 0.444 160 I N -1.218 119.348 120.570 -0.006 0.000 2.364 160 I HA -0.054 4.116 4.170 -0.000 0.000 0.241 160 I C 2.681 178.800 176.117 0.003 0.000 1.082 160 I CA 0.994 62.291 61.300 -0.004 0.000 1.401 160 I CB -0.156 37.835 38.000 -0.015 0.000 1.126 160 I HN 0.284 nan 8.210 nan 0.000 0.429 161 A N -0.126 122.690 122.820 -0.006 0.000 2.178 161 A HA 0.318 4.638 4.320 -0.000 0.000 0.211 161 A C 1.872 179.470 177.584 0.024 0.000 1.157 161 A CA 0.858 52.898 52.037 0.005 0.000 0.780 161 A CB -0.379 18.604 19.000 -0.029 0.000 0.828 161 A HN 0.599 nan 8.150 nan 0.000 0.476 162 G N -1.613 107.197 108.800 0.017 0.000 2.225 162 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.254 162 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.254 162 G C 0.456 175.372 174.900 0.027 0.000 0.988 162 G CA 0.848 45.964 45.100 0.025 0.000 0.625 162 G HN 1.877 nan 8.290 nan 0.000 0.527 163 V N -2.591 117.334 119.914 0.018 0.000 3.206 163 V HA 0.997 5.117 4.120 -0.000 0.000 0.305 163 V C -0.117 175.966 176.094 -0.017 0.000 1.257 163 V CA 0.220 62.531 62.300 0.018 0.000 1.057 163 V CB 1.583 33.435 31.823 0.048 0.000 1.075 163 V HN 1.729 nan 8.190 nan 0.000 0.443 164 S N -0.724 114.967 115.700 -0.015 0.000 2.697 164 S HA 1.063 5.533 4.470 -0.000 0.000 0.289 164 S C -0.002 174.577 174.600 -0.036 0.000 1.149 164 S CA -0.182 57.994 58.200 -0.040 0.000 0.850 164 S CB 1.306 64.493 63.200 -0.022 0.000 1.151 164 S HN 3.003 nan 8.310 nan 0.000 0.491 165 G N -0.201 108.568 108.800 -0.051 0.000 2.392 165 G HA2 0.264 4.224 3.960 -0.000 0.000 0.677 165 G HA3 0.264 4.224 3.960 -0.000 0.000 0.677 165 G C -0.956 173.898 174.900 -0.077 0.000 1.334 165 G CA -0.524 44.557 45.100 -0.032 0.000 0.961 165 G HN 1.058 nan 8.290 nan 0.000 0.616 166 T N 3.557 118.090 114.554 -0.036 0.000 2.781 166 T HA 0.601 4.951 4.350 -0.000 0.000 0.305 166 T C -2.345 172.347 174.700 -0.013 0.000 1.001 166 T CA -0.761 61.308 62.100 -0.052 0.000 0.950 166 T CB 1.580 70.436 68.868 -0.020 0.000 0.955 166 T HN 0.467 nan 8.240 nan 0.000 0.471 167 P HA 0.228 nan 4.420 nan 0.000 0.271 167 P C 0.634 178.020 177.300 0.144 0.000 1.216 167 P CA -0.306 62.822 63.100 0.047 0.000 0.771 167 P CB 0.506 32.127 31.700 -0.132 0.000 0.864 168 I N -0.094 120.629 120.570 0.254 0.000 4.323 168 I HA 0.414 4.584 4.170 -0.000 0.000 0.328 168 I C -0.101 176.179 176.117 0.272 0.000 1.310 168 I CA 0.070 61.515 61.300 0.241 0.000 1.186 168 I CB 0.431 38.589 38.000 0.262 0.000 1.130 168 I HN 0.083 nan 8.210 nan 0.000 0.411 169 L N 1.291 122.742 121.223 0.379 0.000 2.472 169 L HA 0.947 5.287 4.340 -0.000 0.000 0.260 169 L C -0.861 176.369 176.870 0.600 0.000 0.963 169 L CA -0.230 54.848 54.840 0.395 0.000 0.829 169 L CB 2.172 44.403 42.059 0.286 0.000 1.348 169 L HN 0.145 nan 8.230 nan 0.000 0.408 170 G N 2.034 111.144 108.800 0.517 0.000 2.696 170 G HA2 0.606 4.566 3.960 -0.000 0.000 0.295 170 G HA3 0.606 4.566 3.960 -0.000 0.000 0.295 170 G C -2.266 172.786 174.900 0.253 0.000 1.398 170 G CA -0.528 44.730 45.100 0.264 0.000 0.920 170 G HN 0.711 nan 8.290 nan 0.000 0.492 171 V N 0.893 120.710 119.914 -0.161 0.000 2.540 171 V HA 0.577 4.697 4.120 -0.000 0.000 0.302 171 V C -1.135 174.345 176.094 -1.024 0.000 1.035 171 V CA -0.832 61.077 62.300 -0.651 0.000 0.873 171 V CB 1.850 33.041 31.823 -1.053 0.000 0.992 171 V HN 0.756 nan 8.190 nan 0.000 0.428 172 D N 4.206 123.642 120.400 -1.607 0.000 2.317 172 D HA 0.237 4.877 4.640 -0.000 0.000 0.252 172 D C 0.553 176.319 176.300 -0.889 0.000 1.174 172 D CA 0.143 52.891 54.000 -2.087 0.000 0.866 172 D CB 1.725 41.210 40.800 -2.191 0.000 1.127 172 D HN 0.502 nan 8.370 nan 0.000 0.467 173 V N 1.422 120.912 119.914 -0.707 0.000 3.214 173 V HA 0.379 4.499 4.120 -0.000 0.000 0.330 173 V C 0.183 176.168 176.094 -0.183 0.000 1.403 173 V CA -0.990 61.161 62.300 -0.248 0.000 1.143 173 V CB -1.143 30.534 31.823 -0.244 0.000 1.098 173 V HN 0.281 nan 8.190 nan 0.000 0.463 174 W N 1.885 122.803 121.300 -0.636 0.000 2.257 174 W HA 0.253 4.913 4.660 -0.000 0.000 0.337 174 W C 1.540 177.561 176.519 -0.831 0.000 1.321 174 W CA 0.367 57.289 57.345 -0.705 0.000 1.267 174 W CB 0.207 29.041 29.460 -1.044 0.000 1.187 174 W HN 0.307 nan 8.180 nan 0.000 0.565 175 E N 0.970 120.819 120.200 -0.586 0.000 2.209 175 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 175 E C 2.038 178.199 176.600 -0.731 0.000 0.993 175 E CA 1.602 57.446 56.400 -0.927 0.000 0.819 175 E CB -0.280 29.060 29.700 -0.601 0.000 0.745 175 E HN 0.658 nan 8.360 nan 0.000 0.477 176 H N -0.420 118.424 119.070 -0.377 0.000 2.489 176 H HA 0.041 4.597 4.556 -0.000 0.000 0.295 176 H C 1.853 176.885 175.328 -0.494 0.000 1.082 176 H CA 0.953 56.769 56.048 -0.387 0.000 1.295 176 H CB -0.082 29.369 29.762 -0.518 0.000 1.380 176 H HN 0.140 nan 8.280 nan 0.000 0.548 177 A N 1.034 123.500 122.820 -0.589 0.000 2.066 177 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 177 A C 1.517 178.916 177.584 -0.309 0.000 1.157 177 A CA 1.157 52.951 52.037 -0.404 0.000 0.670 177 A CB -0.625 18.168 19.000 -0.346 0.000 0.804 177 A HN 0.784 nan 8.150 nan 0.000 0.453 178 Y N -7.304 112.739 120.300 -0.429 0.000 2.729 178 Y HA 0.399 4.949 4.550 -0.000 0.000 0.266 178 Y C 1.353 177.212 175.900 -0.068 0.000 1.064 178 Y CA -0.716 57.155 58.100 -0.382 0.000 1.251 178 Y CB -0.338 37.545 38.460 -0.961 0.000 1.379 178 Y HN 0.018 nan 8.280 nan 0.000 0.569 179 Y N 1.529 121.629 120.300 -0.332 0.000 2.242 179 Y HA -0.054 4.496 4.550 -0.000 0.000 0.291 179 Y C 1.951 177.822 175.900 -0.049 0.000 1.137 179 Y CA 1.869 59.859 58.100 -0.183 0.000 1.181 179 Y CB -0.024 38.280 38.460 -0.259 0.000 0.989 179 Y HN 0.221 nan 8.280 nan 0.000 0.527 180 L N -0.547 120.705 121.223 0.048 0.000 2.093 180 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 180 L C 1.969 178.793 176.870 -0.078 0.000 1.085 180 L CA 1.579 56.425 54.840 0.010 0.000 0.755 180 L CB -0.417 41.662 42.059 0.032 0.000 0.904 180 L HN 0.189 nan 8.230 nan 0.000 0.435 181 N N -1.250 117.384 118.700 -0.111 0.000 2.402 181 N HA -0.072 4.668 4.740 -0.000 0.000 0.174 181 N C 1.165 176.353 175.510 -0.538 0.000 1.027 181 N CA 0.961 53.814 53.050 -0.329 0.000 0.891 181 N CB 0.267 38.513 38.487 -0.402 0.000 1.016 181 N HN 0.229 nan 8.380 nan 0.000 0.439 182 Y N -0.098 120.178 120.300 -0.041 0.000 2.453 182 Y HA 0.295 4.845 4.550 -0.000 0.000 0.247 182 Y C 0.821 176.612 175.900 -0.181 0.000 1.124 182 Y CA -0.423 57.650 58.100 -0.045 0.000 1.243 182 Y CB 0.290 38.777 38.460 0.044 0.000 1.213 182 Y HN -0.183 nan 8.280 nan 0.000 0.523 183 Q N 0.691 120.273 119.800 -0.364 0.000 2.174 183 Q HA -0.373 3.967 4.340 -0.000 0.000 0.427 183 Q C 1.343 177.000 176.000 -0.572 0.000 0.692 183 Q CA 2.071 57.213 55.803 -1.101 0.000 0.909 183 Q CB -1.287 27.043 28.738 -0.680 0.000 3.026 183 Q HN 0.553 nan 8.270 nan 0.000 0.891 184 N N 0.913 119.479 118.700 -0.225 0.000 2.515 184 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 184 N C -0.128 175.436 175.510 0.089 0.000 1.109 184 N CA 0.763 53.872 53.050 0.097 0.000 0.903 184 N CB -0.023 38.519 38.487 0.092 0.000 0.969 184 N HN 0.329 nan 8.380 nan 0.000 0.450 185 R N 1.487 122.016 120.500 0.049 0.000 4.164 185 R HA 0.169 4.509 4.340 -0.000 0.000 0.195 185 R C 1.328 177.544 176.300 -0.141 0.000 1.712 185 R CA -0.241 55.862 56.100 0.005 0.000 1.457 185 R CB 0.142 30.485 30.300 0.071 0.000 1.387 185 R HN 0.240 nan 8.270 nan 0.000 0.785 186 R N 1.652 121.980 120.500 -0.287 0.000 2.091 186 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 186 R C -0.854 175.214 176.300 -0.387 0.000 1.136 186 R CA 1.384 57.105 56.100 -0.631 0.000 0.959 186 R CB -0.527 29.420 30.300 -0.588 0.000 0.856 186 R HN 0.243 nan 8.270 nan 0.000 0.437 187 P HA -0.098 nan 4.420 nan 0.000 0.216 187 P C 0.285 177.475 177.300 -0.182 0.000 1.150 187 P CA 1.295 64.289 63.100 -0.178 0.000 0.837 187 P CB -0.036 31.605 31.700 -0.099 0.000 0.786 188 D N -1.862 118.433 120.400 -0.176 0.000 2.117 188 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 188 D C 1.820 177.832 176.300 -0.480 0.000 0.987 188 D CA 1.011 54.910 54.000 -0.170 0.000 0.829 188 D CB -1.095 39.720 40.800 0.026 0.000 0.961 188 D HN 0.164 nan 8.370 nan 0.000 0.460 189 Y N 1.485 121.174 120.300 -1.018 0.000 2.128 189 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 189 Y C 1.993 177.576 175.900 -0.528 0.000 1.154 189 Y CA 1.389 58.803 58.100 -1.143 0.000 1.149 189 Y CB -0.616 37.261 38.460 -0.972 0.000 0.976 189 Y HN -0.055 nan 8.280 nan 0.000 0.505 190 L N -0.224 120.631 121.223 -0.613 0.000 2.093 190 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 190 L C 2.818 179.456 176.870 -0.388 0.000 1.085 190 L CA 1.077 55.554 54.840 -0.606 0.000 0.755 190 L CB -1.052 40.756 42.059 -0.419 0.000 0.904 190 L HN 0.322 nan 8.230 nan 0.000 0.435 191 A N 0.239 122.954 122.820 -0.174 0.000 1.902 191 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 191 A C 2.531 180.133 177.584 0.031 0.000 1.181 191 A CA 1.801 53.864 52.037 0.044 0.000 0.623 191 A CB -0.714 18.318 19.000 0.054 0.000 0.818 191 A HN 0.392 nan 8.150 nan 0.000 0.443 192 A N -1.479 121.309 122.820 -0.052 0.000 1.969 192 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 192 A C 1.976 179.510 177.584 -0.083 0.000 1.169 192 A CA 1.459 53.515 52.037 0.031 0.000 0.635 192 A CB -0.679 18.445 19.000 0.207 0.000 0.810 192 A HN 0.685 nan 8.150 nan 0.000 0.445 193 F N -0.625 119.084 119.950 -0.401 0.000 2.216 193 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 193 F C 1.788 177.365 175.800 -0.373 0.000 1.085 193 F CA 1.231 58.942 58.000 -0.483 0.000 1.326 193 F CB -0.487 38.035 39.000 -0.798 0.000 1.027 193 F HN 0.425 nan 8.300 nan 0.000 0.497 194 W N 0.699 121.873 121.300 -0.209 0.000 2.421 194 W HA -0.150 4.510 4.660 -0.000 0.000 0.270 194 W C 1.932 178.313 176.519 -0.229 0.000 1.233 194 W CA 1.043 58.267 57.345 -0.201 0.000 1.226 194 W CB -0.789 28.658 29.460 -0.020 0.000 1.121 194 W HN 0.045 nan 8.180 nan 0.000 0.579 195 N N -0.171 118.446 118.700 -0.138 0.000 2.457 195 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 195 N C 1.477 176.795 175.510 -0.320 0.000 1.050 195 N CA 1.298 54.171 53.050 -0.295 0.000 0.906 195 N CB -0.056 37.972 38.487 -0.764 0.000 0.968 195 N HN 0.086 nan 8.380 nan 0.000 0.445 196 V N -3.035 116.651 119.914 -0.380 0.000 3.578 196 V HA 0.274 4.394 4.120 -0.000 0.000 0.290 196 V C 0.510 176.341 176.094 -0.439 0.000 1.376 196 V CA -0.342 61.758 62.300 -0.333 0.000 1.083 196 V CB -0.323 31.355 31.823 -0.242 0.000 0.911 196 V HN -0.179 nan 8.190 nan 0.000 0.433 197 V N 3.353 122.916 119.914 -0.585 0.000 2.585 197 V HA 0.158 4.278 4.120 -0.000 0.000 0.296 197 V C 0.604 176.373 176.094 -0.542 0.000 1.035 197 V CA 0.354 62.213 62.300 -0.736 0.000 1.084 197 V CB 0.516 31.719 31.823 -1.034 0.000 0.953 197 V HN 0.616 nan 8.190 nan 0.000 0.483 198 N N 4.132 122.579 118.700 -0.421 0.000 2.521 198 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 198 N C 0.347 175.732 175.510 -0.208 0.000 1.067 198 N CA -0.229 52.695 53.050 -0.210 0.000 0.939 198 N CB 0.402 38.839 38.487 -0.084 0.000 1.201 198 N HN 0.711 nan 8.380 nan 0.000 0.511 199 W N 1.584 122.869 121.300 -0.025 0.000 2.678 199 W HA 0.040 4.700 4.660 -0.000 0.000 0.256 199 W C 1.410 177.916 176.519 -0.022 0.000 1.280 199 W CA -0.292 57.034 57.345 -0.033 0.000 1.345 199 W CB 0.505 29.909 29.460 -0.093 0.000 1.118 199 W HN 0.439 nan 8.180 nan 0.000 0.629 200 D N 0.366 120.869 120.400 0.172 0.000 2.117 200 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 200 D C 1.797 178.158 176.300 0.102 0.000 0.982 200 D CA 1.582 55.651 54.000 0.114 0.000 0.828 200 D CB -0.474 40.372 40.800 0.077 0.000 0.967 200 D HN 0.212 nan 8.370 nan 0.000 0.464 201 E N 1.121 121.366 120.200 0.075 0.000 2.051 201 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 201 E C 2.059 178.715 176.600 0.094 0.000 0.991 201 E CA 0.877 57.318 56.400 0.069 0.000 0.799 201 E CB -0.258 29.469 29.700 0.044 0.000 0.748 201 E HN 0.007 nan 8.360 nan 0.000 0.449 202 V N 0.379 120.350 119.914 0.096 0.000 2.407 202 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 202 V C 2.399 178.627 176.094 0.224 0.000 1.055 202 V CA 1.864 64.257 62.300 0.155 0.000 1.049 202 V CB -0.625 31.290 31.823 0.152 0.000 0.662 202 V HN 0.248 nan 8.190 nan 0.000 0.455 203 S N -0.567 115.263 115.700 0.216 0.000 2.368 203 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 203 S C 2.013 176.731 174.600 0.198 0.000 1.030 203 S CA 1.444 59.768 58.200 0.206 0.000 0.999 203 S CB -0.223 63.065 63.200 0.147 0.000 0.844 203 S HN 0.598 nan 8.310 nan 0.000 0.459 204 K N 0.844 121.328 120.400 0.141 0.000 2.057 204 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 204 K C 2.379 179.041 176.600 0.104 0.000 1.049 204 K CA 1.067 57.416 56.287 0.105 0.000 0.931 204 K CB -0.147 32.401 32.500 0.080 0.000 0.714 204 K HN 0.214 nan 8.250 nan 0.000 0.440 205 R N -0.454 120.122 120.500 0.127 0.000 2.092 205 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 205 R C 2.264 178.651 176.300 0.144 0.000 1.119 205 R CA 1.355 57.527 56.100 0.120 0.000 0.970 205 R CB -0.352 30.027 30.300 0.132 0.000 0.864 205 R HN 0.262 nan 8.270 nan 0.000 0.440 206 Y N 1.296 121.642 120.300 0.076 0.000 2.145 206 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 206 Y C 2.260 178.188 175.900 0.046 0.000 1.145 206 Y CA 1.264 59.406 58.100 0.069 0.000 1.148 206 Y CB -0.510 37.995 38.460 0.076 0.000 0.981 206 Y HN 0.032 nan 8.280 nan 0.000 0.507 207 A N 0.564 123.371 122.820 -0.022 0.000 1.908 207 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 207 A C 2.437 179.950 177.584 -0.119 0.000 1.181 207 A CA 2.074 54.042 52.037 -0.115 0.000 0.627 207 A CB -1.532 17.473 19.000 0.007 0.000 0.818 207 A HN 0.622 nan 8.150 nan 0.000 0.445 208 A N -0.504 122.286 122.820 -0.049 0.000 1.972 208 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 208 A C 2.250 179.797 177.584 -0.061 0.000 1.169 208 A CA 1.819 53.834 52.037 -0.037 0.000 0.635 208 A CB -0.674 18.326 19.000 -0.001 0.000 0.810 208 A HN 1.108 nan 8.150 nan 0.000 0.446 209 A N -2.239 120.532 122.820 -0.082 0.000 2.251 209 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 209 A C 1.065 178.564 177.584 -0.142 0.000 1.187 209 A CA 1.773 53.763 52.037 -0.078 0.000 0.823 209 A CB -0.917 18.069 19.000 -0.023 0.000 0.846 209 A HN 1.779 nan 8.150 nan 0.000 0.486 210 K N 0.000 120.259 120.400 -0.236 0.000 2.780 210 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 210 K CA 0.000 56.124 56.287 -0.271 0.000 0.838 210 K CB 0.000 32.417 32.500 -0.139 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543