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 4wbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDDLVDAEGN LVENGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFLSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKAKSETA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 2 D N 1.181 121.587 120.400 0.009 0.000 2.656 2 D HA 0.181 4.821 4.640 -0.000 0.000 0.303 2 D C -0.881 175.433 176.300 0.024 0.000 1.199 2 D CA -0.271 53.743 54.000 0.024 0.000 0.797 2 D CB 0.448 41.278 40.800 0.050 0.000 1.170 2 D HN 0.081 nan 8.370 nan 0.000 0.509 3 D N 0.377 120.767 120.400 -0.016 0.000 2.361 3 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 3 D C 0.865 177.128 176.300 -0.063 0.000 1.200 3 D CA -0.074 53.908 54.000 -0.028 0.000 0.915 3 D CB 1.111 41.878 40.800 -0.056 0.000 1.170 3 D HN 0.301 nan 8.370 nan 0.000 0.444 4 L N 0.850 122.005 121.223 -0.113 0.000 2.455 4 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 4 L C -0.154 176.576 176.870 -0.233 0.000 1.174 4 L CA -0.185 54.506 54.840 -0.249 0.000 0.869 4 L CB 0.491 42.294 42.059 -0.427 0.000 1.130 4 L HN -0.013 nan 8.230 nan 0.000 0.474 5 V N 2.006 121.810 119.914 -0.182 0.000 2.513 5 V HA 0.232 4.352 4.120 -0.000 0.000 0.299 5 V C -0.119 175.888 176.094 -0.145 0.000 1.035 5 V CA -0.976 61.145 62.300 -0.299 0.000 0.889 5 V CB 1.914 33.228 31.823 -0.847 0.000 0.988 5 V HN 0.807 nan 8.190 nan 0.000 0.440 6 D N 3.776 124.105 120.400 -0.118 0.000 2.433 6 D HA 0.355 4.995 4.640 -0.000 0.000 0.255 6 D C 1.178 177.519 176.300 0.069 0.000 1.226 6 D CA 0.015 54.005 54.000 -0.017 0.000 1.015 6 D CB 1.244 42.095 40.800 0.085 0.000 1.091 6 D HN 0.504 nan 8.370 nan 0.000 0.527 7 A N -0.350 122.542 122.820 0.121 0.000 2.070 7 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 7 A C 1.674 179.330 177.584 0.120 0.000 1.159 7 A CA 1.271 53.389 52.037 0.135 0.000 0.656 7 A CB -0.689 18.407 19.000 0.160 0.000 0.800 7 A HN 0.680 nan 8.150 nan 0.000 0.453 8 E N -1.782 118.481 120.200 0.105 0.000 2.463 8 E HA 0.319 4.669 4.350 -0.000 0.000 0.193 8 E C 0.974 177.612 176.600 0.064 0.000 1.041 8 E CA 0.227 56.677 56.400 0.083 0.000 0.879 8 E CB 0.111 29.859 29.700 0.079 0.000 0.997 8 E HN 0.687 nan 8.360 nan 0.000 0.478 9 G N 1.590 110.425 108.800 0.057 0.000 2.157 9 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 9 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 9 G C -0.081 174.798 174.900 -0.036 0.000 0.982 9 G CA -0.319 44.797 45.100 0.026 0.000 0.650 9 G HN 0.151 nan 8.290 nan 0.000 0.527 10 N N 0.183 118.868 118.700 -0.025 0.000 2.466 10 N HA 0.545 5.285 4.740 -0.000 0.000 0.294 10 N C 0.724 176.178 175.510 -0.093 0.000 1.129 10 N CA -0.600 52.423 53.050 -0.045 0.000 0.931 10 N CB 1.110 39.610 38.487 0.022 0.000 1.193 10 N HN 0.210 nan 8.380 nan 0.000 0.500 11 L N 1.243 122.358 121.223 -0.179 0.000 2.499 11 L HA 0.044 4.384 4.340 -0.000 0.000 0.273 11 L C 0.380 177.244 176.870 -0.011 0.000 1.195 11 L CA -0.272 54.425 54.840 -0.239 0.000 0.882 11 L CB 0.199 41.847 42.059 -0.685 0.000 1.133 11 L HN 0.137 nan 8.230 nan 0.000 0.483 12 V N 4.054 123.925 119.914 -0.071 0.000 2.617 12 V HA -0.080 4.040 4.120 -0.000 0.000 0.304 12 V C 0.612 176.820 176.094 0.190 0.000 1.040 12 V CA 0.099 62.336 62.300 -0.104 0.000 1.149 12 V CB 0.410 31.960 31.823 -0.454 0.000 0.914 12 V HN 0.712 nan 8.190 nan 0.000 0.487 13 E N 3.652 124.042 120.200 0.316 0.000 2.283 13 E HA 0.162 4.512 4.350 -0.000 0.000 0.278 13 E C -0.030 176.655 176.600 0.141 0.000 1.027 13 E CA -0.602 55.938 56.400 0.235 0.000 0.843 13 E CB 0.596 30.411 29.700 0.192 0.000 1.062 13 E HN 0.582 nan 8.360 nan 0.000 0.401 14 N N 1.585 120.304 118.700 0.032 0.000 2.452 14 N HA 0.028 4.768 4.740 -0.000 0.000 0.266 14 N C 0.705 176.242 175.510 0.044 0.000 1.209 14 N CA 1.271 54.339 53.050 0.030 0.000 0.929 14 N CB 0.631 39.113 38.487 -0.008 0.000 1.063 14 N HN 0.740 nan 8.380 nan 0.000 0.472 15 G N 1.596 110.446 108.800 0.082 0.000 2.176 15 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 15 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 15 G C 0.512 175.466 174.900 0.090 0.000 0.979 15 G CA 0.232 45.388 45.100 0.094 0.000 0.641 15 G HN 0.912 nan 8.290 nan 0.000 0.530 16 G N -0.332 108.553 108.800 0.142 0.000 2.562 16 G HA2 0.655 4.615 3.960 -0.000 0.000 0.275 16 G HA3 0.655 4.615 3.960 -0.000 0.000 0.275 16 G C 0.323 175.251 174.900 0.047 0.000 1.196 16 G CA 0.682 45.840 45.100 0.096 0.000 0.908 16 G HN 1.262 nan 8.290 nan 0.000 0.524 17 T N -1.606 112.791 114.554 -0.261 0.000 2.771 17 T HA 0.632 4.982 4.350 -0.000 0.000 0.281 17 T C -1.069 173.190 174.700 -0.735 0.000 0.982 17 T CA -0.490 61.414 62.100 -0.327 0.000 0.978 17 T CB 1.038 69.734 68.868 -0.288 0.000 0.930 17 T HN 0.372 nan 8.240 nan 0.000 0.447 18 Y N 0.446 120.614 120.300 -0.220 0.000 2.545 18 Y HA 0.501 5.051 4.550 -0.000 0.000 0.348 18 Y C -0.541 175.214 175.900 -0.242 0.000 1.002 18 Y CA -1.631 56.337 58.100 -0.219 0.000 1.039 18 Y CB 1.730 40.128 38.460 -0.103 0.000 1.271 18 Y HN 0.648 nan 8.280 nan 0.000 0.467 19 Y N 2.022 122.424 120.300 0.171 0.000 2.313 19 Y HA 0.391 4.941 4.550 0.001 0.000 0.332 19 Y C -0.526 175.486 175.900 0.187 0.000 1.071 19 Y CA -0.660 57.535 58.100 0.158 0.000 1.169 19 Y CB 0.679 39.213 38.460 0.123 0.000 1.192 19 Y HN 0.291 nan 8.280 nan 0.000 0.487 20 L N 5.572 127.000 121.223 0.343 0.000 2.314 20 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 20 L C -0.700 176.337 176.870 0.278 0.000 1.068 20 L CA 0.033 55.047 54.840 0.290 0.000 0.894 20 L CB -0.122 42.119 42.059 0.303 0.000 1.275 20 L HN 0.486 nan 8.230 nan 0.000 0.432 21 L N 5.226 126.604 121.223 0.258 0.000 2.322 21 L HA 0.579 4.919 4.340 -0.000 0.000 0.279 21 L C -1.993 175.016 176.870 0.232 0.000 1.036 21 L CA -2.075 52.904 54.840 0.231 0.000 0.807 21 L CB 1.439 43.628 42.059 0.217 0.000 1.226 21 L HN 0.324 nan 8.230 nan 0.000 0.433 22 P HA -0.069 nan 4.420 nan 0.000 0.268 22 P C 0.329 177.763 177.300 0.223 0.000 1.204 22 P CA 0.207 63.436 63.100 0.215 0.000 0.768 22 P CB 0.539 32.361 31.700 0.204 0.000 0.842 23 H N 3.412 122.528 119.070 0.077 0.000 2.319 23 H HA -0.096 4.461 4.556 0.001 0.000 0.297 23 H C 0.390 175.646 175.328 -0.120 0.000 1.097 23 H CA 0.730 56.779 56.048 0.001 0.000 1.285 23 H CB 0.252 29.992 29.762 -0.037 0.000 1.368 23 H HN 0.228 nan 8.280 nan 0.000 0.495 24 I N 1.671 122.036 120.570 -0.342 0.000 2.379 24 I HA -0.197 3.973 4.170 -0.000 0.000 0.290 24 I C 0.672 176.642 176.117 -0.245 0.000 1.063 24 I CA -0.171 60.763 61.300 -0.610 0.000 1.351 24 I CB 0.183 37.588 38.000 -0.991 0.000 1.410 24 I HN 0.486 nan 8.210 nan 0.000 0.505 25 W N 4.907 126.104 121.300 -0.171 0.000 2.325 25 W HA -0.192 4.467 4.660 -0.002 0.000 0.299 25 W C 2.074 178.577 176.519 -0.027 0.000 1.215 25 W CA 1.190 58.495 57.345 -0.066 0.000 1.244 25 W CB -1.075 28.355 29.460 -0.050 0.000 1.140 25 W HN 0.653 nan 8.180 nan 0.000 0.523 26 A N -1.149 121.768 122.820 0.160 0.000 2.238 26 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 26 A C 1.231 178.993 177.584 0.296 0.000 1.177 26 A CA 0.513 52.664 52.037 0.189 0.000 0.804 26 A CB -1.224 17.870 19.000 0.157 0.000 0.823 26 A HN 0.470 nan 8.150 nan 0.000 0.482 27 H N -0.443 118.668 119.070 0.067 0.000 2.538 27 H HA 0.359 4.915 4.556 -0.001 0.000 0.286 27 H C 1.226 176.592 175.328 0.063 0.000 1.035 27 H CA -0.153 55.926 56.048 0.052 0.000 1.169 27 H CB 0.099 29.886 29.762 0.040 0.000 1.417 27 H HN 0.654 nan 8.280 nan 0.000 0.567 28 G N -0.377 108.533 108.800 0.183 0.000 2.409 28 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.421 28 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.421 28 G C -0.030 174.944 174.900 0.123 0.000 1.259 28 G CA -0.613 44.560 45.100 0.122 0.000 1.011 28 G HN 0.446 nan 8.290 nan 0.000 0.497 29 G N -1.154 107.706 108.800 0.101 0.000 3.135 29 G HA2 0.874 4.833 3.960 -0.000 0.000 0.159 29 G HA3 0.874 4.833 3.960 -0.000 0.000 0.159 29 G C 0.801 175.774 174.900 0.123 0.000 1.244 29 G CA 0.500 45.656 45.100 0.094 0.000 0.965 29 G HN 1.837 nan 8.290 nan 0.000 0.599 30 G N -1.212 107.661 108.800 0.121 0.000 2.553 30 G HA2 0.437 4.397 3.960 -0.000 0.000 0.278 30 G HA3 0.437 4.397 3.960 -0.000 0.000 0.278 30 G C -0.271 174.747 174.900 0.196 0.000 1.349 30 G CA -0.472 44.737 45.100 0.182 0.000 1.037 30 G HN 0.346 nan 8.290 nan 0.000 0.508 31 I N 0.747 121.479 120.570 0.270 0.000 2.440 31 I HA 0.381 4.550 4.170 -0.000 0.000 0.294 31 I C 0.529 176.861 176.117 0.359 0.000 0.995 31 I CA -0.285 61.189 61.300 0.290 0.000 1.306 31 I CB 0.754 38.972 38.000 0.364 0.000 1.407 31 I HN 0.895 nan 8.210 nan 0.000 0.501 32 E N 3.328 123.681 120.200 0.255 0.000 2.310 32 E HA 0.617 4.967 4.350 -0.000 0.000 0.243 32 E C -1.186 175.402 176.600 -0.020 0.000 1.027 32 E CA -0.833 55.645 56.400 0.130 0.000 0.887 32 E CB 1.582 31.309 29.700 0.045 0.000 1.828 32 E HN 0.459 nan 8.360 nan 0.000 0.456 33 T N -1.657 112.783 114.554 -0.190 0.000 2.907 33 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 33 T C -0.594 174.038 174.700 -0.113 0.000 1.043 33 T CA -0.490 61.499 62.100 -0.184 0.000 1.003 33 T CB 1.712 70.395 68.868 -0.308 0.000 1.084 33 T HN 0.807 nan 8.240 nan 0.000 0.483 34 A N 1.379 124.149 122.820 -0.083 0.000 2.498 34 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 34 A C -0.634 176.920 177.584 -0.050 0.000 1.075 34 A CA -1.092 50.910 52.037 -0.057 0.000 0.714 34 A CB 1.646 20.622 19.000 -0.039 0.000 1.299 34 A HN 0.966 nan 8.150 nan 0.000 0.407 35 K N 1.601 121.977 120.400 -0.039 0.000 2.268 35 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 35 K C -0.185 176.403 176.600 -0.020 0.000 1.080 35 K CA 0.130 56.399 56.287 -0.029 0.000 0.910 35 K CB 0.354 32.837 32.500 -0.027 0.000 1.163 35 K HN 0.881 nan 8.250 nan 0.000 0.465 36 T N 0.655 115.200 114.554 -0.015 0.000 2.926 36 T HA 0.673 5.023 4.350 -0.000 0.000 0.289 36 T C 0.861 175.559 174.700 -0.004 0.000 1.054 36 T CA 0.002 62.097 62.100 -0.008 0.000 1.015 36 T CB 1.564 70.430 68.868 -0.003 0.000 1.167 36 T HN 0.728 nan 8.240 nan 0.000 0.526 37 G N 2.101 110.902 108.800 0.001 0.000 2.651 37 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.315 37 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.315 37 G C 0.598 175.497 174.900 -0.000 0.000 1.258 37 G CA 0.516 45.617 45.100 0.002 0.000 1.002 37 G HN 0.876 nan 8.290 nan 0.000 0.551 38 N N 2.323 121.023 118.700 0.000 0.000 2.270 38 N HA 0.114 4.854 4.740 -0.000 0.000 0.198 38 N C 0.457 175.967 175.510 -0.000 0.000 1.117 38 N CA 0.430 53.480 53.050 0.000 0.000 0.845 38 N CB 0.277 38.765 38.487 0.001 0.000 0.980 38 N HN 0.696 nan 8.380 nan 0.000 0.486 39 E N 1.514 121.713 120.200 -0.001 0.000 2.481 39 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 39 E C -1.269 175.329 176.600 -0.004 0.000 0.992 39 E CA -0.858 55.540 56.400 -0.002 0.000 0.938 39 E CB 0.796 30.492 29.700 -0.006 0.000 0.933 39 E HN 0.191 nan 8.360 nan 0.000 0.453 40 P HA -0.012 nan 4.420 nan 0.000 0.235 40 P C 0.184 177.480 177.300 -0.008 0.000 1.177 40 P CA 0.503 63.601 63.100 -0.003 0.000 0.785 40 P CB 0.110 31.811 31.700 0.001 0.000 0.885 41 c N -4.855 113.739 118.600 -0.011 0.000 3.284 41 c HA 0.595 5.165 4.570 -0.000 0.000 0.348 41 c C -3.093 170.982 174.090 -0.026 0.000 1.448 41 c CA -2.664 53.653 56.329 -0.019 0.000 1.223 41 c CB 0.788 43.288 42.510 -0.017 0.000 1.588 41 c HN -0.175 nan 8.230 nan 0.000 0.451 42 P HA 0.343 nan 4.420 nan 0.000 0.263 42 P C 0.009 177.275 177.300 -0.057 0.000 1.247 42 P CA 0.529 63.593 63.100 -0.059 0.000 0.876 42 P CB -0.149 31.498 31.700 -0.089 0.000 0.928 43 L N 1.361 122.562 121.223 -0.037 0.000 3.086 43 L HA 0.163 4.503 4.340 -0.000 0.000 0.274 43 L C 0.425 177.282 176.870 -0.023 0.000 1.184 43 L CA 0.225 55.056 54.840 -0.016 0.000 1.002 43 L CB 0.483 42.545 42.059 0.005 0.000 1.383 43 L HN 0.157 nan 8.230 nan 0.000 0.582 44 T N 1.301 115.830 114.554 -0.043 0.000 2.771 44 T HA 0.332 4.682 4.350 -0.000 0.000 0.291 44 T C 0.132 174.781 174.700 -0.085 0.000 0.954 44 T CA -0.130 61.938 62.100 -0.053 0.000 1.045 44 T CB 2.133 70.979 68.868 -0.038 0.000 0.917 44 T HN -0.239 nan 8.240 nan 0.000 0.484 45 V N 5.585 125.415 119.914 -0.140 0.000 2.488 45 V HA 0.479 4.599 4.120 -0.000 0.000 0.277 45 V C 0.433 176.431 176.094 -0.161 0.000 1.046 45 V CA -0.263 61.902 62.300 -0.225 0.000 0.986 45 V CB 0.574 32.020 31.823 -0.629 0.000 0.989 45 V HN 0.771 nan 8.190 nan 0.000 0.475 46 V N 3.051 122.914 119.914 -0.085 0.000 3.159 46 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 46 V C -0.536 175.566 176.094 0.014 0.000 1.190 46 V CA -1.327 60.951 62.300 -0.036 0.000 1.037 46 V CB 2.111 33.922 31.823 -0.021 0.000 1.060 46 V HN 0.828 nan 8.190 nan 0.000 0.437 47 R N 1.729 122.247 120.500 0.031 0.000 2.312 47 R HA 0.596 4.936 4.340 -0.000 0.000 0.311 47 R C 0.269 176.602 176.300 0.055 0.000 1.004 47 R CA 0.159 56.299 56.100 0.067 0.000 0.902 47 R CB 1.455 31.802 30.300 0.078 0.000 1.073 47 R HN 1.190 nan 8.270 nan 0.000 0.457 48 S N 4.706 120.446 115.700 0.067 0.000 2.560 48 S HA 0.116 4.586 4.470 -0.000 0.000 0.284 48 S C -1.469 173.159 174.600 0.045 0.000 1.327 48 S CA -1.230 56.999 58.200 0.049 0.000 1.055 48 S CB 0.986 64.217 63.200 0.052 0.000 0.868 48 S HN 0.660 nan 8.310 nan 0.000 0.506 49 P HA -0.014 nan 4.420 nan 0.000 0.227 49 P C 0.091 177.411 177.300 0.032 0.000 1.161 49 P CA 0.281 63.398 63.100 0.027 0.000 0.788 49 P CB -0.205 31.502 31.700 0.012 0.000 0.822 50 N N 1.413 120.129 118.700 0.027 0.000 2.406 50 N HA -0.030 4.710 4.740 -0.000 0.000 0.265 50 N C 0.668 176.197 175.510 0.031 0.000 1.203 50 N CA 0.284 53.347 53.050 0.022 0.000 0.945 50 N CB 0.559 39.052 38.487 0.010 0.000 1.165 50 N HN -0.134 nan 8.380 nan 0.000 0.485 51 E N 2.062 122.285 120.200 0.039 0.000 2.209 51 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 51 E C 1.406 178.017 176.600 0.019 0.000 0.993 51 E CA 0.733 57.163 56.400 0.051 0.000 0.819 51 E CB 0.159 29.897 29.700 0.064 0.000 0.745 51 E HN 0.375 nan 8.360 nan 0.000 0.477 52 V N -0.094 119.817 119.914 -0.005 0.000 3.541 52 V HA 0.028 4.148 4.120 -0.000 0.000 0.267 52 V C 0.650 176.716 176.094 -0.046 0.000 1.213 52 V CA 0.352 62.631 62.300 -0.035 0.000 1.149 52 V CB 0.249 32.048 31.823 -0.040 0.000 0.822 52 V HN 0.108 nan 8.190 nan 0.000 0.462 53 S N 0.032 115.717 115.700 -0.026 0.000 2.489 53 S HA 0.192 4.662 4.470 -0.000 0.000 0.277 53 S C 0.985 175.551 174.600 -0.057 0.000 1.230 53 S CA -0.444 57.732 58.200 -0.039 0.000 1.053 53 S CB 0.764 63.960 63.200 -0.007 0.000 0.955 53 S HN 0.464 nan 8.310 nan 0.000 0.488 54 K N 3.606 123.911 120.400 -0.158 0.000 2.525 54 K HA 0.140 4.460 4.320 -0.000 0.000 0.192 54 K C 1.394 177.955 176.600 -0.066 0.000 1.029 54 K CA 0.434 56.556 56.287 -0.275 0.000 1.029 54 K CB -0.491 31.510 32.500 -0.832 0.000 0.814 54 K HN 0.958 nan 8.250 nan 0.000 0.503 55 G N 2.014 110.834 108.800 0.033 0.000 2.575 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.267 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.267 55 G C -0.605 174.463 174.900 0.279 0.000 1.264 55 G CA -0.393 44.806 45.100 0.165 0.000 0.935 55 G HN 0.228 nan 8.290 nan 0.000 0.568 56 E N 1.660 122.088 120.200 0.381 0.000 2.248 56 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 56 E C -2.208 174.642 176.600 0.418 0.000 1.008 56 E CA -1.580 55.072 56.400 0.420 0.000 0.856 56 E CB 1.276 31.276 29.700 0.500 0.000 1.120 56 E HN 0.272 nan 8.360 nan 0.000 0.397 57 P HA 0.143 nan 4.420 nan 0.000 0.271 57 P C -0.483 176.814 177.300 -0.005 0.000 1.220 57 P CA 0.010 63.036 63.100 -0.124 0.000 0.768 57 P CB 0.420 31.980 31.700 -0.235 0.000 0.848 58 I N 3.180 123.711 120.570 -0.064 0.000 2.406 58 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 58 I C 0.810 176.865 176.117 -0.104 0.000 0.999 58 I CA -1.030 60.199 61.300 -0.117 0.000 1.124 58 I CB 1.383 39.302 38.000 -0.135 0.000 1.289 58 I HN 0.292 nan 8.210 nan 0.000 0.441 59 R N 5.890 126.300 120.500 -0.151 0.000 2.401 59 R HA 0.456 4.796 4.340 -0.000 0.000 0.299 59 R C -0.724 175.591 176.300 0.025 0.000 1.064 59 R CA 0.033 56.101 56.100 -0.054 0.000 1.000 59 R CB 0.425 30.647 30.300 -0.130 0.000 0.973 59 R HN 0.513 nan 8.270 nan 0.000 0.438 60 I N 3.253 123.888 120.570 0.109 0.000 2.354 60 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 60 I C -0.566 175.615 176.117 0.108 0.000 1.007 60 I CA -0.278 61.077 61.300 0.091 0.000 1.167 60 I CB 1.940 39.967 38.000 0.045 0.000 1.320 60 I HN 0.534 nan 8.210 nan 0.000 0.458 61 S N 4.032 119.792 115.700 0.099 0.000 2.659 61 S HA 0.318 4.788 4.470 -0.000 0.000 0.312 61 S C -0.163 174.403 174.600 -0.056 0.000 1.114 61 S CA -0.510 57.713 58.200 0.038 0.000 1.063 61 S CB 1.796 65.019 63.200 0.039 0.000 0.996 61 S HN 0.675 nan 8.310 nan 0.000 0.478 62 S N 1.874 117.548 115.700 -0.043 0.000 2.600 62 S HA 0.063 4.533 4.470 -0.000 0.000 0.265 62 S C 1.511 175.973 174.600 -0.230 0.000 1.325 62 S CA -0.261 57.878 58.200 -0.100 0.000 1.002 62 S CB 0.487 63.700 63.200 0.022 0.000 0.921 62 S HN 0.772 nan 8.310 nan 0.000 0.554 63 Q N 0.784 120.317 119.800 -0.444 0.000 2.364 63 Q HA 0.026 4.366 4.340 -0.000 0.000 0.207 63 Q C -0.334 175.327 176.000 -0.564 0.000 0.970 63 Q CA 0.841 56.297 55.803 -0.578 0.000 0.888 63 Q CB -0.328 27.942 28.738 -0.779 0.000 0.951 63 Q HN 0.570 nan 8.270 nan 0.000 0.469 64 F N 0.193 120.114 119.950 -0.048 0.000 2.410 64 F HA 0.286 4.813 4.527 -0.000 0.000 0.324 64 F C 1.115 176.890 175.800 -0.042 0.000 1.093 64 F CA -1.224 56.752 58.000 -0.040 0.000 1.028 64 F CB 0.568 39.551 39.000 -0.029 0.000 1.309 64 F HN -0.212 nan 8.300 nan 0.000 0.499 65 L N 0.303 121.639 121.223 0.189 0.000 2.446 65 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 65 L C 1.059 177.949 176.870 0.032 0.000 1.116 65 L CA 0.051 54.934 54.840 0.071 0.000 0.844 65 L CB -0.473 41.613 42.059 0.045 0.000 0.970 65 L HN 0.683 nan 8.230 nan 0.000 0.457 66 S N -0.187 115.546 115.700 0.054 0.000 2.560 66 S HA -0.051 4.419 4.470 -0.000 0.000 0.276 66 S C 1.248 175.786 174.600 -0.103 0.000 1.350 66 S CA -0.287 57.903 58.200 -0.017 0.000 1.024 66 S CB 0.566 63.774 63.200 0.013 0.000 0.864 66 S HN 0.195 nan 8.310 nan 0.000 0.536 67 L N 0.078 121.143 121.223 -0.264 0.000 2.156 67 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 67 L C 0.312 176.727 176.870 -0.757 0.000 1.095 67 L CA 0.945 55.434 54.840 -0.586 0.000 0.770 67 L CB -0.397 41.098 42.059 -0.939 0.000 0.914 67 L HN 0.580 nan 8.230 nan 0.000 0.439 68 F N -1.486 118.473 119.950 0.015 0.000 2.631 68 F HA 0.485 5.012 4.527 -0.000 0.000 0.350 68 F C 0.115 175.923 175.800 0.014 0.000 1.080 68 F CA -0.960 57.040 58.000 0.000 0.000 1.026 68 F CB 1.340 40.328 39.000 -0.019 0.000 1.347 68 F HN -0.381 nan 8.300 nan 0.000 0.501 69 I N 3.241 123.932 120.570 0.201 0.000 2.359 69 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 69 I C -2.440 173.738 176.117 0.101 0.000 1.018 69 I CA -2.113 59.261 61.300 0.124 0.000 1.173 69 I CB 1.137 39.163 38.000 0.043 0.000 1.326 69 I HN 0.096 nan 8.210 nan 0.000 0.462 70 P HA 0.003 nan 4.420 nan 0.000 0.269 70 P C -0.271 177.081 177.300 0.087 0.000 1.215 70 P CA -0.408 62.741 63.100 0.082 0.000 0.780 70 P CB 0.589 32.315 31.700 0.044 0.000 0.898 71 R N 1.357 121.896 120.500 0.064 0.000 2.537 71 R HA 0.169 4.509 4.340 -0.000 0.000 0.281 71 R C 1.125 177.478 176.300 0.088 0.000 0.988 71 R CA 1.296 57.441 56.100 0.076 0.000 1.077 71 R CB -1.054 29.287 30.300 0.068 0.000 0.932 71 R HN 0.857 nan 8.270 nan 0.000 0.409 72 G N 2.422 111.279 108.800 0.094 0.000 2.159 72 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 72 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 72 G C 0.006 174.964 174.900 0.096 0.000 0.977 72 G CA 0.399 45.549 45.100 0.084 0.000 0.652 72 G HN 0.736 nan 8.290 nan 0.000 0.531 73 S N -0.030 115.747 115.700 0.128 0.000 2.545 73 S HA 0.635 5.105 4.470 -0.000 0.000 0.275 73 S C 0.892 175.501 174.600 0.015 0.000 1.299 73 S CA -0.678 57.603 58.200 0.134 0.000 1.048 73 S CB 0.433 63.771 63.200 0.231 0.000 0.938 73 S HN 0.502 nan 8.310 nan 0.000 0.496 74 L N 4.704 125.879 121.223 -0.080 0.000 2.461 74 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 74 L C 0.108 176.908 176.870 -0.117 0.000 1.197 74 L CA -0.406 54.363 54.840 -0.119 0.000 0.836 74 L CB 0.929 42.874 42.059 -0.190 0.000 1.105 74 L HN 0.611 nan 8.230 nan 0.000 0.477 75 V N -0.085 119.789 119.914 -0.066 0.000 3.040 75 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 75 V C -0.444 175.645 176.094 -0.009 0.000 1.115 75 V CA -0.854 61.419 62.300 -0.044 0.000 0.998 75 V CB 1.743 33.587 31.823 0.034 0.000 1.042 75 V HN 0.799 nan 8.190 nan 0.000 0.433 76 A N 2.961 125.745 122.820 -0.061 0.000 2.324 76 A HA 0.928 5.248 4.320 -0.000 0.000 0.330 76 A C -0.800 176.839 177.584 0.091 0.000 1.165 76 A CA -0.777 51.249 52.037 -0.019 0.000 0.813 76 A CB 1.126 19.864 19.000 -0.436 0.000 1.197 76 A HN 1.002 nan 8.150 nan 0.000 0.484 77 L N 1.849 123.085 121.223 0.021 0.000 2.356 77 L HA 0.738 5.078 4.340 -0.000 0.000 0.277 77 L C 0.401 176.900 176.870 -0.620 0.000 0.996 77 L CA -0.440 54.086 54.840 -0.525 0.000 0.822 77 L CB 2.293 43.470 42.059 -1.469 0.000 1.256 77 L HN 0.861 nan 8.230 nan 0.000 0.413 78 G N 1.575 110.034 108.800 -0.567 0.000 2.667 78 G HA2 0.603 4.563 3.960 -0.000 0.000 0.298 78 G HA3 0.603 4.563 3.960 -0.000 0.000 0.298 78 G C -1.275 173.314 174.900 -0.519 0.000 1.377 78 G CA -0.539 44.163 45.100 -0.663 0.000 0.964 78 G HN 0.244 nan 8.290 nan 0.000 0.493 79 F N 1.544 121.460 119.950 -0.057 0.000 2.543 79 F HA 0.324 4.851 4.527 -0.000 0.000 0.375 79 F C 1.834 177.550 175.800 -0.139 0.000 1.075 79 F CA 0.393 58.390 58.000 -0.006 0.000 1.225 79 F CB 1.552 40.593 39.000 0.069 0.000 1.099 79 F HN 0.591 nan 8.300 nan 0.000 0.561 80 A N 3.571 126.420 122.820 0.048 0.000 1.933 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 80 A C 0.569 178.160 177.584 0.013 0.000 1.175 80 A CA 1.245 53.267 52.037 -0.025 0.000 0.628 80 A CB -0.628 18.350 19.000 -0.037 0.000 0.814 80 A HN 0.850 nan 8.150 nan 0.000 0.444 81 N N 0.461 119.207 118.700 0.077 0.000 2.804 81 N HA 0.352 5.092 4.740 -0.000 0.000 0.251 81 N C -3.040 172.491 175.510 0.036 0.000 1.250 81 N CA -1.186 51.889 53.050 0.042 0.000 0.820 81 N CB 1.622 40.126 38.487 0.028 0.000 1.156 81 N HN 0.269 nan 8.380 nan 0.000 0.512 82 P HA 0.324 nan 4.420 nan 0.000 0.276 82 P C -2.507 174.750 177.300 -0.072 0.000 1.244 82 P CA -1.190 61.904 63.100 -0.010 0.000 0.801 82 P CB 0.049 31.791 31.700 0.071 0.000 1.006 83 P HA -0.058 nan 4.420 nan 0.000 0.266 83 P C 1.221 178.497 177.300 -0.041 0.000 1.186 83 P CA 0.298 63.345 63.100 -0.089 0.000 0.767 83 P CB 0.137 31.776 31.700 -0.101 0.000 0.820 84 S N 1.249 116.930 115.700 -0.031 0.000 2.399 84 S HA -0.156 4.313 4.470 -0.000 0.000 0.231 84 S C 1.829 176.426 174.600 -0.005 0.000 1.022 84 S CA 1.387 59.579 58.200 -0.015 0.000 0.983 84 S CB -0.774 62.418 63.200 -0.013 0.000 0.803 84 S HN 0.729 nan 8.310 nan 0.000 0.480 85 c N 1.667 120.262 118.600 -0.007 0.000 2.456 85 c HA 0.601 5.171 4.570 -0.000 0.000 0.279 85 c C 1.357 175.456 174.090 0.015 0.000 1.427 85 c CA -0.655 55.676 56.329 0.002 0.000 1.778 85 c CB -2.095 40.413 42.510 -0.003 0.000 1.842 85 c HN 0.579 nan 8.230 nan 0.000 0.531 86 A N 0.496 123.328 122.820 0.019 0.000 2.425 86 A HA 0.623 4.943 4.320 -0.000 0.000 0.249 86 A C 1.514 179.128 177.584 0.050 0.000 1.084 86 A CA 0.444 52.508 52.037 0.046 0.000 0.781 86 A CB 0.272 19.311 19.000 0.067 0.000 1.019 86 A HN 1.109 nan 8.150 nan 0.000 0.490 87 A N 1.732 124.592 122.820 0.067 0.000 2.067 87 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 87 A C 1.293 178.924 177.584 0.079 0.000 1.156 87 A CA 1.505 53.582 52.037 0.067 0.000 0.683 87 A CB -0.436 18.608 19.000 0.074 0.000 0.808 87 A HN 1.886 nan 8.150 nan 0.000 0.455 88 S N -3.087 112.671 115.700 0.096 0.000 2.671 88 S HA 0.579 5.048 4.470 -0.000 0.000 0.277 88 S C -2.764 171.836 174.600 0.000 0.000 1.165 88 S CA -0.668 57.575 58.200 0.073 0.000 0.822 88 S CB 1.212 64.543 63.200 0.217 0.000 1.150 88 S HN -0.084 nan 8.310 nan 0.000 0.479 89 P HA 0.166 nan 4.420 nan 0.000 0.227 89 P C -0.328 176.882 177.300 -0.150 0.000 1.161 89 P CA 0.418 63.349 63.100 -0.281 0.000 0.788 89 P CB -0.179 31.130 31.700 -0.652 0.000 0.822 90 W N 0.233 121.649 121.300 0.194 0.000 2.251 90 W HA 0.112 4.772 4.660 -0.000 0.000 0.327 90 W C 0.214 176.953 176.519 0.366 0.000 1.361 90 W CA -1.119 56.342 57.345 0.194 0.000 1.234 90 W CB -0.102 29.427 29.460 0.114 0.000 1.212 90 W HN -0.067 nan 8.180 nan 0.000 0.557 91 W N 2.220 123.730 121.300 0.350 0.000 2.150 91 W HA 0.444 5.104 4.660 0.000 0.000 0.341 91 W C 0.509 177.240 176.519 0.354 0.000 1.276 91 W CA -0.931 56.592 57.345 0.296 0.000 1.238 91 W CB 0.183 29.772 29.460 0.214 0.000 1.128 91 W HN 0.106 nan 8.180 nan 0.000 0.581 92 T N 0.189 115.037 114.554 0.490 0.000 2.812 92 T HA 0.665 5.015 4.350 -0.000 0.000 0.294 92 T C -1.609 173.209 174.700 0.197 0.000 1.159 92 T CA -0.609 61.667 62.100 0.293 0.000 1.008 92 T CB 1.329 70.314 68.868 0.195 0.000 1.289 92 T HN 0.047 nan 8.240 nan 0.000 0.514 93 V N 2.562 122.494 119.914 0.031 0.000 2.444 93 V HA 0.578 4.698 4.120 -0.000 0.000 0.294 93 V C -0.518 175.520 176.094 -0.093 0.000 1.022 93 V CA -0.665 61.556 62.300 -0.132 0.000 0.850 93 V CB 1.549 33.031 31.823 -0.568 0.000 0.992 93 V HN 0.706 nan 8.190 nan 0.000 0.426 94 V N 4.302 124.178 119.914 -0.062 0.000 2.357 94 V HA 0.349 4.469 4.120 -0.000 0.000 0.284 94 V C 0.201 176.271 176.094 -0.040 0.000 1.018 94 V CA -0.779 61.505 62.300 -0.026 0.000 0.841 94 V CB 1.431 33.252 31.823 -0.002 0.000 0.991 94 V HN 0.827 nan 8.190 nan 0.000 0.437 95 D N 3.070 123.457 120.400 -0.022 0.000 2.390 95 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 95 D C 0.328 176.618 176.300 -0.016 0.000 1.189 95 D CA 0.551 54.541 54.000 -0.017 0.000 0.887 95 D CB 1.422 42.225 40.800 0.005 0.000 1.198 95 D HN 0.741 nan 8.370 nan 0.000 0.444 96 S N -0.232 115.456 115.700 -0.019 0.000 2.643 96 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 96 S C -2.386 172.202 174.600 -0.020 0.000 1.166 96 S CA -0.949 57.240 58.200 -0.019 0.000 0.815 96 S CB 1.641 64.824 63.200 -0.027 0.000 1.139 96 S HN 0.044 nan 8.310 nan 0.000 0.472 97 P HA -0.069 nan 4.420 nan 0.000 0.215 97 P C 1.387 178.670 177.300 -0.027 0.000 1.157 97 P CA 1.424 64.513 63.100 -0.018 0.000 0.868 97 P CB 0.049 31.740 31.700 -0.015 0.000 0.788 98 Q N -0.599 119.174 119.800 -0.045 0.000 2.432 98 Q HA 0.250 4.590 4.340 -0.000 0.000 0.205 98 Q C 0.546 176.507 176.000 -0.066 0.000 0.945 98 Q CA 0.777 56.539 55.803 -0.069 0.000 0.924 98 Q CB 0.018 28.682 28.738 -0.123 0.000 1.016 98 Q HN 0.225 nan 8.270 nan 0.000 0.503 99 G N -0.563 108.208 108.800 -0.048 0.000 2.347 99 G HA2 0.001 3.961 3.960 -0.000 0.000 0.477 99 G HA3 0.001 3.961 3.960 -0.000 0.000 0.477 99 G C -3.021 171.853 174.900 -0.044 0.000 1.349 99 G CA -0.865 44.215 45.100 -0.034 0.000 1.000 99 G HN -0.028 nan 8.290 nan 0.000 0.605 100 P HA 0.449 nan 4.420 nan 0.000 0.264 100 P C -0.066 177.173 177.300 -0.101 0.000 1.193 100 P CA 0.746 63.786 63.100 -0.100 0.000 0.763 100 P CB 1.053 32.649 31.700 -0.173 0.000 0.810 101 A N 3.531 126.296 122.820 -0.091 0.000 2.355 101 A HA 0.538 4.858 4.320 -0.000 0.000 0.324 101 A C -0.578 176.972 177.584 -0.057 0.000 1.117 101 A CA -0.740 51.260 52.037 -0.062 0.000 0.785 101 A CB 1.110 20.085 19.000 -0.041 0.000 1.254 101 A HN 0.316 nan 8.150 nan 0.000 0.453 102 V N 3.621 123.514 119.914 -0.035 0.000 2.455 102 V HA 0.316 4.436 4.120 -0.000 0.000 0.273 102 V C 0.057 176.120 176.094 -0.052 0.000 1.045 102 V CA -0.002 62.293 62.300 -0.009 0.000 0.976 102 V CB 0.221 32.013 31.823 -0.052 0.000 0.993 102 V HN 0.847 nan 8.190 nan 0.000 0.475 103 K N 4.600 125.009 120.400 0.015 0.000 2.466 103 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 103 K C -0.841 175.818 176.600 0.097 0.000 1.011 103 K CA -0.833 55.464 56.287 0.016 0.000 0.871 103 K CB 2.598 35.115 32.500 0.029 0.000 1.404 103 K HN 0.330 nan 8.250 nan 0.000 0.450 104 L N 0.078 121.362 121.223 0.102 0.000 2.416 104 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 104 L C 0.424 177.371 176.870 0.129 0.000 1.065 104 L CA -0.696 54.247 54.840 0.171 0.000 0.798 104 L CB 1.539 43.697 42.059 0.166 0.000 1.267 104 L HN 0.610 nan 8.230 nan 0.000 0.467 105 S N -1.244 114.539 115.700 0.138 0.000 2.569 105 S HA 0.282 4.752 4.470 -0.000 0.000 0.280 105 S C -0.205 174.448 174.600 0.088 0.000 1.111 105 S CA -0.590 57.674 58.200 0.106 0.000 0.887 105 S CB 2.022 65.294 63.200 0.121 0.000 1.095 105 S HN 0.659 nan 8.310 nan 0.000 0.476 106 Q N 0.968 120.807 119.800 0.065 0.000 2.403 106 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 106 Q C 0.454 176.487 176.000 0.056 0.000 0.932 106 Q CA 0.199 56.034 55.803 0.053 0.000 0.945 106 Q CB 0.269 29.029 28.738 0.037 0.000 1.045 106 Q HN 0.737 nan 8.270 nan 0.000 0.511 107 Q N -0.589 119.251 119.800 0.068 0.000 2.552 107 Q HA 0.444 4.784 4.340 -0.000 0.000 0.289 107 Q C -0.818 175.235 176.000 0.089 0.000 1.097 107 Q CA -1.190 54.653 55.803 0.066 0.000 0.812 107 Q CB 1.127 29.898 28.738 0.055 0.000 1.460 107 Q HN -0.289 nan 8.270 nan 0.000 0.452 108 K N 1.343 121.794 120.400 0.085 0.000 2.234 108 K HA 0.423 4.743 4.320 -0.000 0.000 0.282 108 K C -0.422 176.232 176.600 0.090 0.000 1.039 108 K CA -0.196 56.154 56.287 0.106 0.000 0.928 108 K CB 0.738 33.292 32.500 0.090 0.000 1.039 108 K HN 0.523 nan 8.250 nan 0.000 0.470 109 L N 4.117 125.403 121.223 0.105 0.000 2.352 109 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 109 L C -1.714 175.177 176.870 0.036 0.000 1.034 109 L CA -2.119 52.765 54.840 0.073 0.000 0.806 109 L CB 1.066 43.180 42.059 0.093 0.000 1.244 109 L HN 0.412 nan 8.230 nan 0.000 0.447 110 P HA 0.076 nan 4.420 nan 0.000 0.272 110 P C 0.043 177.315 177.300 -0.046 0.000 1.230 110 P CA -0.287 62.807 63.100 -0.010 0.000 0.788 110 P CB 0.704 32.403 31.700 -0.002 0.000 0.949 111 E N 0.994 121.144 120.200 -0.084 0.000 2.153 111 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 111 E C 1.618 178.136 176.600 -0.137 0.000 0.988 111 E CA 1.270 57.582 56.400 -0.146 0.000 0.811 111 E CB -0.086 29.517 29.700 -0.161 0.000 0.746 111 E HN 0.604 nan 8.360 nan 0.000 0.466 112 K N 0.678 121.024 120.400 -0.089 0.000 2.362 112 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 112 K C 0.885 177.441 176.600 -0.073 0.000 1.046 112 K CA 1.369 57.606 56.287 -0.084 0.000 0.952 112 K CB 0.249 32.737 32.500 -0.020 0.000 0.753 112 K HN -0.082 nan 8.250 nan 0.000 0.466 113 D N 0.789 121.166 120.400 -0.038 0.000 2.349 113 D HA 0.091 4.731 4.640 -0.000 0.000 0.214 113 D C 1.626 177.913 176.300 -0.021 0.000 1.063 113 D CA 0.479 54.476 54.000 -0.004 0.000 0.847 113 D CB 0.404 41.231 40.800 0.044 0.000 0.933 113 D HN 0.564 nan 8.370 nan 0.000 0.513 114 I N -3.048 117.478 120.570 -0.073 0.000 4.244 114 I HA 0.171 4.341 4.170 -0.000 0.000 0.318 114 I C 0.657 176.694 176.117 -0.133 0.000 1.282 114 I CA -0.143 61.128 61.300 -0.049 0.000 1.276 114 I CB 0.344 38.304 38.000 -0.066 0.000 1.183 114 I HN -0.260 nan 8.210 nan 0.000 0.431 115 L N 3.695 124.793 121.223 -0.209 0.000 2.533 115 L HA 0.264 4.604 4.340 -0.000 0.000 0.239 115 L C 0.584 177.292 176.870 -0.270 0.000 1.376 115 L CA 0.174 54.876 54.840 -0.230 0.000 1.240 115 L CB 0.195 42.103 42.059 -0.251 0.000 1.487 115 L HN 0.358 nan 8.230 nan 0.000 0.419 116 V N -2.432 117.258 119.914 -0.374 0.000 3.252 116 V HA 0.461 4.581 4.120 -0.000 0.000 0.320 116 V C 0.068 175.775 176.094 -0.646 0.000 1.459 116 V CA -0.329 61.663 62.300 -0.513 0.000 1.095 116 V CB -0.911 30.639 31.823 -0.455 0.000 0.997 116 V HN 0.139 nan 8.190 nan 0.000 0.469 117 F N 0.941 120.831 119.950 -0.100 0.000 2.579 117 F HA 0.836 5.363 4.527 0.000 0.000 0.324 117 F C 0.014 175.689 175.800 -0.208 0.000 1.058 117 F CA -0.978 56.936 58.000 -0.143 0.000 0.944 117 F CB 2.151 41.027 39.000 -0.206 0.000 1.245 117 F HN -0.047 nan 8.300 nan 0.000 0.477 118 K N 1.612 121.996 120.400 -0.026 0.000 2.550 118 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 118 K C -1.974 174.558 176.600 -0.112 0.000 0.943 118 K CA -0.519 55.726 56.287 -0.069 0.000 0.806 118 K CB 1.343 33.823 32.500 -0.033 0.000 1.289 118 K HN 0.433 nan 8.250 nan 0.000 0.435 119 F N 1.955 121.919 119.950 0.024 0.000 2.375 119 F HA 0.301 4.827 4.527 -0.001 0.000 0.333 119 F C 0.509 176.393 175.800 0.140 0.000 1.104 119 F CA -0.058 57.962 58.000 0.035 0.000 1.149 119 F CB 1.293 40.153 39.000 -0.233 0.000 1.190 119 F HN 0.470 nan 8.300 nan 0.000 0.533 120 E N 3.339 123.829 120.200 0.484 0.000 2.244 120 E HA 0.143 4.493 4.350 -0.000 0.000 0.260 120 E C -0.893 175.976 176.600 0.449 0.000 0.884 120 E CA -0.918 55.725 56.400 0.406 0.000 0.777 120 E CB 1.148 31.044 29.700 0.328 0.000 1.197 120 E HN 0.561 nan 8.360 nan 0.000 0.416 121 K N 3.618 124.259 120.400 0.401 0.000 2.484 121 K HA 0.043 4.363 4.320 -0.000 0.000 0.280 121 K C -0.825 175.787 176.600 0.021 0.000 1.013 121 K CA -0.030 56.328 56.287 0.119 0.000 1.029 121 K CB 0.605 33.175 32.500 0.116 0.000 0.902 121 K HN 0.263 nan 8.250 nan 0.000 0.481 122 V N 4.003 123.847 119.914 -0.117 0.000 2.465 122 V HA 0.060 4.180 4.120 -0.000 0.000 0.279 122 V C 0.261 176.303 176.094 -0.087 0.000 1.045 122 V CA -0.418 61.841 62.300 -0.069 0.000 0.938 122 V CB 1.517 33.288 31.823 -0.086 0.000 0.986 122 V HN 0.864 nan 8.190 nan 0.000 0.467 123 S N 3.412 119.098 115.700 -0.023 0.000 2.579 123 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 123 S C 0.545 175.179 174.600 0.057 0.000 1.345 123 S CA 0.075 58.276 58.200 0.003 0.000 1.031 123 S CB -0.119 63.100 63.200 0.032 0.000 0.892 123 S HN 0.994 nan 8.310 nan 0.000 0.529 124 H N 0.004 119.024 119.070 -0.083 0.000 2.904 124 H HA -0.139 4.416 4.556 -0.000 0.000 0.333 124 H C -0.722 174.549 175.328 -0.094 0.000 1.271 124 H CA 0.906 56.909 56.048 -0.074 0.000 1.183 124 H CB -1.210 28.524 29.762 -0.048 0.000 1.519 124 H HN 0.428 nan 8.280 nan 0.000 0.441 125 S N 0.060 115.643 115.700 -0.196 0.000 2.556 125 S HA 0.366 4.836 4.470 -0.000 0.000 0.271 125 S C 0.640 175.081 174.600 -0.266 0.000 1.135 125 S CA -0.616 57.445 58.200 -0.233 0.000 0.858 125 S CB 1.438 64.451 63.200 -0.312 0.000 1.114 125 S HN 0.471 nan 8.310 nan 0.000 0.468 126 N N 1.608 120.175 118.700 -0.220 0.000 2.258 126 N HA 0.151 4.891 4.740 -0.000 0.000 0.183 126 N C 0.800 176.170 175.510 -0.234 0.000 1.029 126 N CA 0.454 53.388 53.050 -0.194 0.000 0.857 126 N CB -0.328 38.089 38.487 -0.117 0.000 1.008 126 N HN 0.702 nan 8.380 nan 0.000 0.433 127 I N 1.752 122.211 120.570 -0.185 0.000 2.779 127 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 127 I C -0.296 175.641 176.117 -0.300 0.000 1.134 127 I CA -0.324 60.889 61.300 -0.145 0.000 1.398 127 I CB 0.550 38.526 38.000 -0.040 0.000 1.404 127 I HN 0.162 nan 8.210 nan 0.000 0.587 128 H N 5.211 124.174 119.070 -0.179 0.000 2.944 128 H HA 0.339 4.895 4.556 -0.000 0.000 0.278 128 H C -0.652 174.408 175.328 -0.447 0.000 1.083 128 H CA -0.032 55.824 56.048 -0.319 0.000 1.479 128 H CB 0.466 30.121 29.762 -0.178 0.000 1.486 128 H HN 0.248 nan 8.280 nan 0.000 0.493 129 V N 5.114 124.680 119.914 -0.580 0.000 2.604 129 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 129 V C -0.807 174.946 176.094 -0.568 0.000 1.043 129 V CA -0.842 61.184 62.300 -0.457 0.000 0.888 129 V CB 1.070 32.579 31.823 -0.524 0.000 0.995 129 V HN 0.634 nan 8.190 nan 0.000 0.429 130 Y N 1.930 122.265 120.300 0.059 0.000 2.477 130 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 130 Y C 0.280 176.318 175.900 0.230 0.000 0.981 130 Y CA -0.954 57.243 58.100 0.162 0.000 1.033 130 Y CB 1.979 40.578 38.460 0.230 0.000 1.245 130 Y HN 0.460 nan 8.280 nan 0.000 0.455 131 K N 1.642 122.271 120.400 0.382 0.000 2.107 131 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 131 K C -1.367 175.480 176.600 0.412 0.000 1.012 131 K CA -0.837 55.654 56.287 0.341 0.000 0.920 131 K CB 0.960 33.622 32.500 0.270 0.000 1.033 131 K HN 0.453 nan 8.250 nan 0.000 0.478 132 L N 3.316 124.743 121.223 0.340 0.000 2.316 132 L HA 0.371 4.711 4.340 -0.000 0.000 0.280 132 L C -1.471 175.542 176.870 0.238 0.000 1.006 132 L CA -0.248 54.688 54.840 0.161 0.000 0.836 132 L CB 0.791 42.887 42.059 0.061 0.000 1.221 132 L HN 0.452 nan 8.230 nan 0.000 0.418 133 L N 4.709 126.013 121.223 0.136 0.000 2.343 133 L HA 0.433 4.773 4.340 -0.000 0.000 0.275 133 L C -0.979 175.992 176.870 0.168 0.000 1.056 133 L CA -0.703 54.168 54.840 0.052 0.000 0.804 133 L CB 1.303 43.288 42.059 -0.122 0.000 1.203 133 L HN 0.563 nan 8.230 nan 0.000 0.440 134 Y N 1.744 122.043 120.300 -0.002 0.000 2.330 134 Y HA 0.448 4.998 4.550 0.000 0.000 0.336 134 Y C -0.751 175.051 175.900 -0.164 0.000 1.036 134 Y CA -1.567 56.492 58.100 -0.070 0.000 1.125 134 Y CB 1.185 39.643 38.460 -0.003 0.000 1.194 134 Y HN 0.514 nan 8.280 nan 0.000 0.469 135 c N 7.800 125.846 118.600 -0.923 0.000 2.294 135 c HA 0.377 4.947 4.570 -0.000 0.000 0.319 135 c C -0.045 173.433 174.090 -1.020 0.000 1.164 135 c CA -1.031 54.809 56.329 -0.815 0.000 1.497 135 c CB -0.695 41.538 42.510 -0.462 0.000 2.061 135 c HN 0.897 nan 8.230 nan 0.000 0.438 136 Q N 1.321 120.550 119.800 -0.952 0.000 2.500 136 Q HA 0.338 4.678 4.340 -0.000 0.000 0.215 136 Q C -0.811 174.971 176.000 -0.363 0.000 1.062 136 Q CA -0.033 55.452 55.803 -0.531 0.000 0.996 136 Q CB 0.496 29.098 28.738 -0.228 0.000 1.239 136 Q HN 0.772 nan 8.270 nan 0.000 0.578 137 H N -0.176 118.804 119.070 -0.149 0.000 2.610 137 H HA 0.121 4.677 4.556 -0.000 0.000 0.336 137 H C -0.786 174.487 175.328 -0.092 0.000 1.087 137 H CA -0.558 55.425 56.048 -0.109 0.000 1.405 137 H CB 0.583 30.302 29.762 -0.071 0.000 1.460 137 H HN 0.596 nan 8.280 nan 0.000 0.538 138 D N 2.188 122.601 120.400 0.022 0.000 2.881 138 D HA 0.041 4.681 4.640 -0.000 0.000 0.240 138 D C -0.128 176.183 176.300 0.018 0.000 1.249 138 D CA -0.231 53.770 54.000 0.001 0.000 0.839 138 D CB -0.460 40.323 40.800 -0.028 0.000 1.042 138 D HN 0.588 nan 8.370 nan 0.000 0.475 139 E N -0.314 119.913 120.200 0.045 0.000 2.494 139 E HA -0.273 4.077 4.350 -0.000 0.000 0.249 139 E C 0.730 177.338 176.600 0.012 0.000 1.184 139 E CA 1.179 57.590 56.400 0.018 0.000 0.727 139 E CB -0.669 29.026 29.700 -0.008 0.000 1.281 139 E HN 0.440 nan 8.360 nan 0.000 0.405 140 E N -2.109 118.110 120.200 0.031 0.000 1.292 140 E HA 0.023 4.373 4.350 -0.000 0.000 0.214 140 E C 0.180 176.786 176.600 0.010 0.000 1.047 140 E CA 0.769 57.178 56.400 0.015 0.000 1.073 140 E CB -0.072 29.628 29.700 0.000 0.000 4.695 140 E HN 0.119 nan 8.360 nan 0.000 0.688 141 D N -0.887 119.513 120.400 -0.000 0.000 2.489 141 D HA 0.526 5.166 4.640 -0.000 0.000 0.232 141 D C -0.825 175.439 176.300 -0.061 0.000 1.230 141 D CA -0.261 53.721 54.000 -0.031 0.000 1.101 141 D CB 1.464 42.243 40.800 -0.035 0.000 1.198 141 D HN -0.057 nan 8.370 nan 0.000 0.611 142 V N -0.106 119.747 119.914 -0.102 0.000 3.087 142 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 142 V C -1.464 174.536 176.094 -0.157 0.000 1.187 142 V CA -0.614 61.580 62.300 -0.176 0.000 0.999 142 V CB 2.333 34.010 31.823 -0.242 0.000 1.049 142 V HN 0.517 nan 8.190 nan 0.000 0.431 143 K N 3.563 123.845 120.400 -0.196 0.000 2.565 143 K HA 0.508 4.828 4.320 -0.000 0.000 0.249 143 K C -1.278 175.182 176.600 -0.232 0.000 0.958 143 K CA -0.425 55.760 56.287 -0.169 0.000 0.806 143 K CB 1.432 33.863 32.500 -0.115 0.000 1.194 143 K HN 0.712 nan 8.250 nan 0.000 0.434 144 c N 4.618 123.092 118.600 -0.210 0.000 2.262 144 c HA 0.191 4.761 4.570 -0.000 0.000 0.413 144 c C 0.284 174.236 174.090 -0.231 0.000 1.019 144 c CA -0.691 55.492 56.329 -0.243 0.000 1.320 144 c CB -1.656 40.740 42.510 -0.190 0.000 1.657 144 c HN 0.844 nan 8.230 nan 0.000 0.510 145 D N -0.207 120.056 120.400 -0.229 0.000 2.433 145 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 145 D C 0.385 176.557 176.300 -0.214 0.000 1.114 145 D CA 0.188 54.071 54.000 -0.194 0.000 0.837 145 D CB 0.088 40.822 40.800 -0.109 0.000 0.984 145 D HN 0.571 nan 8.370 nan 0.000 0.505 146 Q N -0.471 119.205 119.800 -0.207 0.000 2.348 146 Q HA 0.509 4.849 4.340 -0.000 0.000 0.271 146 Q C -1.177 174.732 176.000 -0.151 0.000 1.067 146 Q CA -0.867 54.884 55.803 -0.087 0.000 0.839 146 Q CB 2.150 30.955 28.738 0.111 0.000 1.354 146 Q HN 0.118 nan 8.270 nan 0.000 0.447 147 Y N 0.367 120.749 120.300 0.136 0.000 2.457 147 Y HA 0.383 4.934 4.550 0.000 0.000 0.333 147 Y C 0.027 176.022 175.900 0.159 0.000 1.119 147 Y CA -1.095 57.091 58.100 0.143 0.000 1.143 147 Y CB 1.192 39.719 38.460 0.113 0.000 1.230 147 Y HN 0.370 nan 8.280 nan 0.000 0.469 148 I N 2.016 122.796 120.570 0.349 0.000 2.365 148 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 148 I C 0.562 176.807 176.117 0.213 0.000 1.004 148 I CA 0.080 61.531 61.300 0.251 0.000 1.311 148 I CB 0.606 38.748 38.000 0.237 0.000 1.401 148 I HN 0.783 nan 8.210 nan 0.000 0.491 149 G N 6.227 115.123 108.800 0.161 0.000 3.222 149 G HA2 0.693 4.653 3.960 -0.000 0.000 0.263 149 G HA3 0.693 4.653 3.960 -0.000 0.000 0.263 149 G C -0.968 173.995 174.900 0.106 0.000 1.312 149 G CA -0.431 44.746 45.100 0.128 0.000 0.934 149 G HN 0.290 nan 8.290 nan 0.000 0.577 150 I N 0.293 120.918 120.570 0.091 0.000 2.530 150 I HA 0.394 4.564 4.170 -0.000 0.000 0.297 150 I C -1.128 175.057 176.117 0.114 0.000 1.011 150 I CA -0.622 60.726 61.300 0.081 0.000 1.107 150 I CB 1.630 39.658 38.000 0.046 0.000 1.285 150 I HN 0.663 nan 8.210 nan 0.000 0.436 151 H N 5.119 124.193 119.070 0.007 0.000 2.970 151 H HA 0.365 4.922 4.556 0.001 0.000 0.315 151 H C -0.547 174.779 175.328 -0.004 0.000 0.992 151 H CA -0.529 55.520 56.048 0.002 0.000 1.363 151 H CB 0.971 30.736 29.762 0.004 0.000 1.532 151 H HN 0.445 nan 8.280 nan 0.000 0.514 152 R N 3.494 123.784 120.500 -0.350 0.000 2.370 152 R HA 0.069 4.408 4.340 -0.000 0.000 0.309 152 R C -0.442 175.617 176.300 -0.401 0.000 1.059 152 R CA -0.262 55.675 56.100 -0.272 0.000 0.981 152 R CB 0.184 30.368 30.300 -0.194 0.000 0.972 152 R HN 0.789 nan 8.270 nan 0.000 0.437 153 D N 3.091 123.385 120.400 -0.177 0.000 2.423 153 D HA -0.013 4.627 4.640 -0.000 0.000 0.255 153 D C 1.046 177.308 176.300 -0.064 0.000 1.174 153 D CA -0.596 53.355 54.000 -0.081 0.000 1.008 153 D CB 0.492 41.310 40.800 0.030 0.000 1.101 153 D HN 0.447 nan 8.370 nan 0.000 0.516 154 R N 0.445 120.933 120.500 -0.020 0.000 2.303 154 R HA -0.129 4.211 4.340 -0.000 0.000 0.225 154 R C -0.080 176.209 176.300 -0.019 0.000 1.114 154 R CA 1.078 57.167 56.100 -0.018 0.000 1.007 154 R CB -1.005 29.294 30.300 -0.000 0.000 0.861 154 R HN 0.510 nan 8.270 nan 0.000 0.471 155 N N -0.131 118.558 118.700 -0.017 0.000 2.230 155 N HA 0.128 4.868 4.740 -0.000 0.000 0.202 155 N C 0.427 175.923 175.510 -0.023 0.000 1.119 155 N CA 0.301 53.341 53.050 -0.016 0.000 0.851 155 N CB 0.983 39.464 38.487 -0.010 0.000 0.990 155 N HN 0.483 nan 8.380 nan 0.000 0.497 156 G N 0.763 109.542 108.800 -0.034 0.000 2.176 156 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 156 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 156 G C -0.251 174.628 174.900 -0.036 0.000 0.979 156 G CA -0.446 44.632 45.100 -0.038 0.000 0.641 156 G HN 0.287 nan 8.290 nan 0.000 0.530 157 N N 0.897 119.580 118.700 -0.029 0.000 2.483 157 N HA 0.237 4.977 4.740 -0.000 0.000 0.264 157 N C 0.508 176.004 175.510 -0.023 0.000 1.197 157 N CA 0.236 53.274 53.050 -0.020 0.000 0.927 157 N CB 0.360 38.840 38.487 -0.012 0.000 1.065 157 N HN 0.436 nan 8.380 nan 0.000 0.461 158 R N 2.748 123.239 120.500 -0.014 0.000 2.870 158 R HA 0.187 4.527 4.340 -0.000 0.000 0.254 158 R C 0.046 176.351 176.300 0.007 0.000 1.392 158 R CA -0.402 55.693 56.100 -0.008 0.000 1.322 158 R CB 0.434 30.733 30.300 -0.001 0.000 1.205 158 R HN 0.245 nan 8.270 nan 0.000 0.597 159 R N 1.720 122.232 120.500 0.020 0.000 2.491 159 R HA 0.088 4.428 4.340 -0.000 0.000 0.283 159 R C -0.244 176.073 176.300 0.028 0.000 1.072 159 R CA -0.463 55.651 56.100 0.022 0.000 1.048 159 R CB 0.486 30.819 30.300 0.054 0.000 0.983 159 R HN 0.129 nan 8.270 nan 0.000 0.450 160 L N 4.131 125.343 121.223 -0.018 0.000 2.313 160 L HA 0.228 4.568 4.340 -0.000 0.000 0.282 160 L C 0.028 176.901 176.870 0.005 0.000 1.092 160 L CA 0.186 55.020 54.840 -0.009 0.000 0.831 160 L CB 1.258 43.265 42.059 -0.086 0.000 1.159 160 L HN 0.456 nan 8.230 nan 0.000 0.442 161 V N 1.501 121.439 119.914 0.041 0.000 3.181 161 V HA 0.618 4.737 4.120 -0.000 0.000 0.308 161 V C -0.275 175.852 176.094 0.055 0.000 1.214 161 V CA -1.084 61.230 62.300 0.024 0.000 1.053 161 V CB 1.911 33.740 31.823 0.009 0.000 1.069 161 V HN 0.188 nan 8.190 nan 0.000 0.441 162 V N 1.752 121.684 119.914 0.030 0.000 2.585 162 V HA 0.424 4.544 4.120 -0.000 0.000 0.296 162 V C 0.679 176.829 176.094 0.093 0.000 1.035 162 V CA 1.176 63.526 62.300 0.084 0.000 1.084 162 V CB 0.959 32.824 31.823 0.070 0.000 0.953 162 V HN 1.190 nan 8.190 nan 0.000 0.483 163 T N 3.100 117.739 114.554 0.142 0.000 2.930 163 T HA 0.425 4.775 4.350 -0.000 0.000 0.290 163 T C 0.524 175.312 174.700 0.147 0.000 1.052 163 T CA -0.418 61.760 62.100 0.130 0.000 1.017 163 T CB 2.032 70.983 68.868 0.137 0.000 1.137 163 T HN 0.856 nan 8.240 nan 0.000 0.511 164 E N -0.070 120.197 120.200 0.112 0.000 2.354 164 E HA 0.098 4.448 4.350 -0.000 0.000 0.203 164 E C 1.341 177.995 176.600 0.091 0.000 0.841 164 E CA -0.029 56.435 56.400 0.107 0.000 1.046 164 E CB 0.461 30.206 29.700 0.074 0.000 1.040 164 E HN 0.551 nan 8.360 nan 0.000 0.504 165 E N 0.877 121.117 120.200 0.067 0.000 2.045 165 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 165 E C 0.089 176.702 176.600 0.022 0.000 0.968 165 E CA 0.784 57.209 56.400 0.042 0.000 0.813 165 E CB -0.015 29.707 29.700 0.036 0.000 0.780 165 E HN 0.063 nan 8.360 nan 0.000 0.455 166 N N 2.213 120.931 118.700 0.029 0.000 2.696 166 N HA 0.206 4.945 4.740 -0.000 0.000 0.246 166 N C -2.659 172.862 175.510 0.018 0.000 1.057 166 N CA -1.065 51.991 53.050 0.010 0.000 0.867 166 N CB 1.541 40.039 38.487 0.018 0.000 1.141 166 N HN -0.029 nan 8.380 nan 0.000 0.517 167 P HA 0.020 nan 4.420 nan 0.000 0.268 167 P C -0.164 177.168 177.300 0.052 0.000 1.205 167 P CA -0.494 62.604 63.100 -0.003 0.000 0.771 167 P CB 0.648 32.197 31.700 -0.253 0.000 0.858 168 L N 0.233 121.526 121.223 0.117 0.000 2.476 168 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 168 L C 0.210 177.178 176.870 0.163 0.000 1.224 168 L CA 0.344 55.272 54.840 0.146 0.000 0.821 168 L CB -0.289 41.870 42.059 0.166 0.000 1.101 168 L HN 0.340 nan 8.230 nan 0.000 0.488 169 E N 1.553 121.865 120.200 0.187 0.000 2.260 169 E HA 0.642 4.992 4.350 -0.000 0.000 0.266 169 E C -1.337 175.399 176.600 0.227 0.000 0.887 169 E CA -0.469 56.048 56.400 0.194 0.000 0.777 169 E CB 1.905 31.706 29.700 0.168 0.000 1.205 169 E HN 0.543 nan 8.360 nan 0.000 0.414 170 L N 1.649 123.023 121.223 0.251 0.000 2.279 170 L HA 0.722 5.062 4.340 -0.000 0.000 0.262 170 L C -0.471 176.527 176.870 0.213 0.000 1.019 170 L CA -1.394 53.599 54.840 0.255 0.000 0.823 170 L CB 1.819 44.067 42.059 0.315 0.000 1.358 170 L HN 0.307 nan 8.230 nan 0.000 0.432 171 V N -0.433 119.602 119.914 0.202 0.000 2.656 171 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 171 V C -0.737 175.457 176.094 0.167 0.000 1.051 171 V CA -0.744 61.658 62.300 0.170 0.000 0.893 171 V CB 1.767 33.691 31.823 0.169 0.000 0.999 171 V HN 0.554 nan 8.190 nan 0.000 0.426 172 L N 5.318 126.605 121.223 0.107 0.000 2.255 172 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 172 L C -0.259 176.754 176.870 0.238 0.000 1.046 172 L CA -0.288 54.602 54.840 0.084 0.000 0.816 172 L CB 1.291 43.201 42.059 -0.249 0.000 1.197 172 L HN 0.548 nan 8.230 nan 0.000 0.427 173 L N 3.952 125.376 121.223 0.335 0.000 2.272 173 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 173 L C 0.156 177.210 176.870 0.307 0.000 1.032 173 L CA -0.770 54.270 54.840 0.333 0.000 0.810 173 L CB 1.676 43.937 42.059 0.337 0.000 1.205 173 L HN 0.558 nan 8.230 nan 0.000 0.422 174 K N 3.782 124.295 120.400 0.189 0.000 2.448 174 K HA 0.322 4.642 4.320 -0.000 0.000 0.278 174 K C -0.370 176.123 176.600 -0.178 0.000 1.009 174 K CA 0.088 56.240 56.287 -0.225 0.000 0.995 174 K CB 1.004 33.427 32.500 -0.128 0.000 0.917 174 K HN 0.625 nan 8.250 nan 0.000 0.481 175 A N 4.014 126.575 122.820 -0.431 0.000 2.303 175 A HA 0.260 4.580 4.320 -0.000 0.000 0.317 175 A C 0.812 178.304 177.584 -0.154 0.000 1.149 175 A CA -0.543 51.306 52.037 -0.313 0.000 0.822 175 A CB 0.837 19.389 19.000 -0.747 0.000 1.131 175 A HN 0.993 nan 8.150 nan 0.000 0.493 176 K N 0.258 120.647 120.400 -0.019 0.000 2.113 176 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 176 K C 0.603 177.172 176.600 -0.052 0.000 1.047 176 K CA 1.877 58.155 56.287 -0.015 0.000 0.928 176 K CB -0.071 32.446 32.500 0.027 0.000 0.716 176 K HN 0.661 nan 8.250 nan 0.000 0.446 177 S N -2.584 113.074 115.700 -0.070 0.000 2.615 177 S HA 0.168 4.637 4.470 -0.000 0.000 0.268 177 S C -0.940 173.597 174.600 -0.103 0.000 1.146 177 S CA -0.838 57.313 58.200 -0.082 0.000 0.818 177 S CB 1.429 64.605 63.200 -0.040 0.000 1.111 177 S HN 0.260 nan 8.310 nan 0.000 0.465 178 E N 0.673 120.817 120.200 -0.094 0.000 2.068 178 E HA 0.206 4.556 4.350 -0.000 0.000 0.201 178 E C 0.360 176.936 176.600 -0.040 0.000 0.947 178 E CA 0.140 56.490 56.400 -0.083 0.000 0.909 178 E CB -0.569 29.081 29.700 -0.085 0.000 1.015 178 E HN 0.439 nan 8.360 nan 0.000 0.484 179 T N 0.747 115.280 114.554 -0.034 0.000 3.121 179 T HA 0.498 4.848 4.350 -0.000 0.000 0.256 179 T C -0.703 173.989 174.700 -0.012 0.000 0.942 179 T CA 0.461 62.550 62.100 -0.018 0.000 1.158 179 T CB -1.085 67.772 68.868 -0.017 0.000 0.963 179 T HN 0.410 nan 8.240 nan 0.000 0.660 180 A N 0.000 122.817 122.820 -0.004 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 nan 52.037 nan 0.000 0.836 180 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486