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 1fn0_1_A DATA FIRST_RESID 4 DATA SEQUENCE DDDLVDAEGN LVEDGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFLSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKAKS 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.298 176.300 -0.004 0.000 2.045 4 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 4 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 5 D N 1.824 122.233 120.400 0.016 0.000 2.524 5 D HA 0.143 4.783 4.640 0.001 0.000 0.222 5 D C -0.404 175.911 176.300 0.026 0.000 1.142 5 D CA -0.291 53.724 54.000 0.026 0.000 0.973 5 D CB 0.280 41.112 40.800 0.054 0.000 1.025 5 D HN 0.129 nan 8.370 nan 0.000 0.519 6 D N 1.521 121.909 120.400 -0.020 0.000 2.400 6 D HA 0.036 4.677 4.640 0.001 0.000 0.238 6 D C 0.791 177.055 176.300 -0.060 0.000 1.157 6 D CA -0.043 53.933 54.000 -0.040 0.000 0.889 6 D CB 0.983 41.726 40.800 -0.096 0.000 1.199 6 D HN 0.369 nan 8.370 nan 0.000 0.436 7 L N 0.980 122.140 121.223 -0.105 0.000 2.490 7 L HA 0.084 4.425 4.340 0.001 0.000 0.274 7 L C 0.023 176.760 176.870 -0.221 0.000 1.201 7 L CA -0.126 54.581 54.840 -0.221 0.000 0.869 7 L CB 0.397 42.202 42.059 -0.423 0.000 1.123 7 L HN 0.003 nan 8.230 nan 0.000 0.484 8 V N 1.445 121.243 119.914 -0.193 0.000 2.628 8 V HA 0.261 4.382 4.120 0.001 0.000 0.306 8 V C -0.213 175.779 176.094 -0.170 0.000 1.045 8 V CA -0.988 61.130 62.300 -0.304 0.000 0.905 8 V CB 1.987 33.330 31.823 -0.800 0.000 0.997 8 V HN 0.823 nan 8.190 nan 0.000 0.436 9 D N 3.463 123.792 120.400 -0.118 0.000 2.433 9 D HA 0.371 5.012 4.640 0.001 0.000 0.255 9 D C 1.088 177.426 176.300 0.064 0.000 1.226 9 D CA -0.010 53.984 54.000 -0.011 0.000 1.015 9 D CB 1.350 42.222 40.800 0.119 0.000 1.091 9 D HN 0.533 nan 8.370 nan 0.000 0.527 10 A N -0.513 122.378 122.820 0.118 0.000 2.121 10 A HA -0.106 4.215 4.320 0.001 0.000 0.218 10 A C 1.597 179.250 177.584 0.115 0.000 1.154 10 A CA 0.955 53.071 52.037 0.131 0.000 0.679 10 A CB -0.635 18.456 19.000 0.153 0.000 0.795 10 A HN 0.658 nan 8.150 nan 0.000 0.458 11 E N -1.697 118.562 120.200 0.099 0.000 2.465 11 E HA 0.314 4.665 4.350 0.001 0.000 0.195 11 E C 0.955 177.589 176.600 0.057 0.000 1.028 11 E CA 0.220 56.667 56.400 0.079 0.000 0.899 11 E CB 0.140 29.885 29.700 0.075 0.000 1.032 11 E HN 0.656 nan 8.360 nan 0.000 0.468 12 G N 1.593 110.420 108.800 0.045 0.000 2.157 12 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 12 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 12 G C -0.075 174.797 174.900 -0.047 0.000 0.979 12 G CA -0.250 44.855 45.100 0.007 0.000 0.650 12 G HN 0.167 nan 8.290 nan 0.000 0.529 13 N N 0.250 118.932 118.700 -0.029 0.000 2.456 13 N HA 0.546 5.286 4.740 0.001 0.000 0.296 13 N C 0.780 176.244 175.510 -0.076 0.000 1.102 13 N CA -0.620 52.408 53.050 -0.037 0.000 0.924 13 N CB 1.187 39.692 38.487 0.030 0.000 1.186 13 N HN 0.213 nan 8.380 nan 0.000 0.492 14 L N 1.086 122.218 121.223 -0.152 0.000 2.525 14 L HA 0.027 4.367 4.340 0.001 0.000 0.278 14 L C 0.402 177.289 176.870 0.027 0.000 1.218 14 L CA -0.125 54.587 54.840 -0.214 0.000 0.878 14 L CB 0.157 41.809 42.059 -0.678 0.000 1.127 14 L HN 0.119 nan 8.230 nan 0.000 0.492 15 V N 3.793 123.691 119.914 -0.026 0.000 2.572 15 V HA -0.000 4.120 4.120 0.001 0.000 0.291 15 V C 0.578 176.792 176.094 0.200 0.000 1.039 15 V CA -0.140 62.136 62.300 -0.039 0.000 1.055 15 V CB 0.873 32.451 31.823 -0.409 0.000 0.969 15 V HN 0.697 nan 8.190 nan 0.000 0.482 16 E N 3.046 123.447 120.200 0.335 0.000 2.259 16 E HA 0.172 4.523 4.350 0.001 0.000 0.281 16 E C -0.531 176.162 176.600 0.156 0.000 1.027 16 E CA -0.404 56.145 56.400 0.249 0.000 0.838 16 E CB 1.100 30.930 29.700 0.217 0.000 1.066 16 E HN 0.736 nan 8.360 nan 0.000 0.401 17 D N 1.086 121.518 120.400 0.053 0.000 2.390 17 D HA 0.190 4.830 4.640 0.001 0.000 0.249 17 D C 0.925 177.257 176.300 0.053 0.000 1.144 17 D CA 1.220 55.249 54.000 0.047 0.000 0.880 17 D CB 0.422 41.236 40.800 0.024 0.000 1.182 17 D HN 0.576 nan 8.370 nan 0.000 0.451 18 G N 2.479 111.330 108.800 0.084 0.000 2.179 18 G HA2 -0.186 3.775 3.960 0.001 0.000 0.260 18 G HA3 -0.186 3.775 3.960 0.001 0.000 0.260 18 G C 0.636 175.589 174.900 0.088 0.000 0.977 18 G CA -0.000 45.155 45.100 0.091 0.000 0.641 18 G HN 0.853 nan 8.290 nan 0.000 0.533 19 G N -0.277 108.610 108.800 0.144 0.000 2.537 19 G HA2 0.671 4.632 3.960 0.001 0.000 0.273 19 G HA3 0.671 4.632 3.960 0.001 0.000 0.273 19 G C 0.342 175.295 174.900 0.089 0.000 1.189 19 G CA 0.678 45.842 45.100 0.106 0.000 0.881 19 G HN 1.249 nan 8.290 nan 0.000 0.535 20 T N -1.619 112.803 114.554 -0.220 0.000 2.829 20 T HA 0.653 5.004 4.350 0.001 0.000 0.282 20 T C -1.052 173.274 174.700 -0.623 0.000 0.990 20 T CA -0.486 61.462 62.100 -0.253 0.000 1.028 20 T CB 1.153 69.877 68.868 -0.240 0.000 0.951 20 T HN 0.394 nan 8.240 nan 0.000 0.460 21 Y N 0.008 120.184 120.300 -0.207 0.000 2.562 21 Y HA 0.462 5.012 4.550 0.000 0.000 0.345 21 Y C -0.651 175.132 175.900 -0.195 0.000 1.045 21 Y CA -1.565 56.414 58.100 -0.202 0.000 1.028 21 Y CB 1.725 40.124 38.460 -0.101 0.000 1.297 21 Y HN 0.671 nan 8.280 nan 0.000 0.463 22 Y N 2.088 122.499 120.300 0.185 0.000 2.304 22 Y HA 0.389 4.940 4.550 0.001 0.000 0.328 22 Y C -0.471 175.541 175.900 0.186 0.000 1.123 22 Y CA -0.688 57.512 58.100 0.166 0.000 1.218 22 Y CB 0.617 39.155 38.460 0.130 0.000 1.207 22 Y HN 0.272 nan 8.280 nan 0.000 0.495 23 L N 5.243 126.676 121.223 0.351 0.000 2.314 23 L HA 0.332 4.672 4.340 0.001 0.000 0.275 23 L C -0.638 176.395 176.870 0.271 0.000 1.068 23 L CA -0.080 54.932 54.840 0.287 0.000 0.894 23 L CB -0.147 42.096 42.059 0.306 0.000 1.275 23 L HN 0.465 nan 8.230 nan 0.000 0.432 24 L N 4.785 126.157 121.223 0.248 0.000 2.331 24 L HA 0.610 4.951 4.340 0.001 0.000 0.275 24 L C -2.047 174.957 176.870 0.223 0.000 1.022 24 L CA -2.075 52.897 54.840 0.220 0.000 0.812 24 L CB 1.548 43.729 42.059 0.204 0.000 1.257 24 L HN 0.289 nan 8.230 nan 0.000 0.435 25 P HA -0.007 nan 4.420 nan 0.000 0.271 25 P C 0.195 177.631 177.300 0.227 0.000 1.218 25 P CA 0.010 63.238 63.100 0.214 0.000 0.780 25 P CB 0.559 32.376 31.700 0.195 0.000 0.901 26 H N 2.714 121.831 119.070 0.079 0.000 2.293 26 H HA -0.049 4.508 4.556 0.002 0.000 0.300 26 H C 0.328 175.587 175.328 -0.114 0.000 1.082 26 H CA 0.697 56.750 56.048 0.008 0.000 1.308 26 H CB 0.191 29.942 29.762 -0.018 0.000 1.375 26 H HN 0.178 nan 8.280 nan 0.000 0.495 27 I N 1.791 122.174 120.570 -0.311 0.000 2.396 27 I HA -0.197 3.974 4.170 0.001 0.000 0.289 27 I C 0.722 176.672 176.117 -0.278 0.000 1.056 27 I CA -0.192 60.748 61.300 -0.600 0.000 1.365 27 I CB 0.367 37.801 38.000 -0.943 0.000 1.407 27 I HN 0.543 nan 8.210 nan 0.000 0.509 28 W N 5.054 126.256 121.300 -0.162 0.000 2.317 28 W HA -0.227 4.432 4.660 -0.001 0.000 0.318 28 W C 2.273 178.763 176.519 -0.049 0.000 1.227 28 W CA 1.294 58.598 57.345 -0.069 0.000 1.269 28 W CB -1.433 28.000 29.460 -0.044 0.000 1.155 28 W HN 0.662 nan 8.180 nan 0.000 0.484 29 A N -0.258 122.627 122.820 0.109 0.000 2.139 29 A HA -0.210 4.111 4.320 0.001 0.000 0.221 29 A C 1.397 179.131 177.584 0.251 0.000 1.159 29 A CA 1.565 53.692 52.037 0.149 0.000 0.662 29 A CB -1.470 17.613 19.000 0.138 0.000 0.796 29 A HN 0.589 nan 8.150 nan 0.000 0.463 30 H N -1.081 118.030 119.070 0.068 0.000 2.555 30 H HA 0.382 4.938 4.556 0.000 0.000 0.283 30 H C 1.294 176.661 175.328 0.065 0.000 1.037 30 H CA -0.358 55.722 56.048 0.054 0.000 1.169 30 H CB -0.035 29.752 29.762 0.042 0.000 1.375 30 H HN 0.695 nan 8.280 nan 0.000 0.582 31 G N -0.230 108.679 108.800 0.181 0.000 2.428 31 G HA2 -0.034 3.926 3.960 0.001 0.000 0.202 31 G HA3 -0.034 3.926 3.960 0.001 0.000 0.202 31 G C -0.018 174.952 174.900 0.118 0.000 1.247 31 G CA -0.619 44.555 45.100 0.124 0.000 1.020 31 G HN 0.491 nan 8.290 nan 0.000 0.529 32 G N -1.202 107.657 108.800 0.098 0.000 3.212 32 G HA2 0.875 4.836 3.960 0.001 0.000 0.188 32 G HA3 0.875 4.836 3.960 0.001 0.000 0.188 32 G C 0.706 175.674 174.900 0.113 0.000 1.254 32 G CA 0.477 45.628 45.100 0.084 0.000 0.957 32 G HN 1.832 nan 8.290 nan 0.000 0.596 33 G N -1.291 107.574 108.800 0.108 0.000 2.553 33 G HA2 0.443 4.403 3.960 0.001 0.000 0.278 33 G HA3 0.443 4.403 3.960 0.001 0.000 0.278 33 G C -0.280 174.733 174.900 0.188 0.000 1.349 33 G CA -0.495 44.705 45.100 0.167 0.000 1.037 33 G HN 0.368 nan 8.290 nan 0.000 0.508 34 I N 0.837 121.568 120.570 0.268 0.000 2.385 34 I HA 0.372 4.542 4.170 0.001 0.000 0.294 34 I C 0.497 176.829 176.117 0.358 0.000 0.988 34 I CA -0.238 61.237 61.300 0.291 0.000 1.265 34 I CB 0.792 39.008 38.000 0.362 0.000 1.388 34 I HN 0.885 nan 8.210 nan 0.000 0.480 35 E N 3.670 124.010 120.200 0.232 0.000 2.350 35 E HA 0.606 4.956 4.350 0.001 0.000 0.243 35 E C -1.099 175.466 176.600 -0.058 0.000 0.959 35 E CA -0.776 55.681 56.400 0.095 0.000 0.883 35 E CB 1.569 31.283 29.700 0.022 0.000 1.820 35 E HN 0.460 nan 8.360 nan 0.000 0.441 36 T N -1.782 112.643 114.554 -0.215 0.000 2.942 36 T HA 0.864 5.215 4.350 0.001 0.000 0.289 36 T C -0.426 174.205 174.700 -0.115 0.000 1.044 36 T CA -0.427 61.556 62.100 -0.195 0.000 1.023 36 T CB 1.677 70.366 68.868 -0.299 0.000 1.123 36 T HN 0.813 nan 8.240 nan 0.000 0.512 37 A N 0.866 123.633 122.820 -0.089 0.000 2.556 37 A HA 0.763 5.083 4.320 0.001 0.000 0.294 37 A C -0.881 176.672 177.584 -0.051 0.000 1.091 37 A CA -1.080 50.920 52.037 -0.061 0.000 0.704 37 A CB 1.622 20.595 19.000 -0.045 0.000 1.300 37 A HN 0.948 nan 8.150 nan 0.000 0.406 38 K N 1.424 121.799 120.400 -0.040 0.000 2.268 38 K HA 0.505 4.826 4.320 0.001 0.000 0.276 38 K C -0.171 176.417 176.600 -0.021 0.000 1.080 38 K CA 0.111 56.381 56.287 -0.030 0.000 0.910 38 K CB 0.483 32.966 32.500 -0.028 0.000 1.163 38 K HN 0.907 nan 8.250 nan 0.000 0.465 39 T N 0.529 115.073 114.554 -0.016 0.000 2.927 39 T HA 0.676 5.027 4.350 0.001 0.000 0.286 39 T C 0.911 175.610 174.700 -0.003 0.000 1.040 39 T CA -0.038 62.057 62.100 -0.008 0.000 1.010 39 T CB 1.512 70.377 68.868 -0.004 0.000 1.177 39 T HN 0.698 nan 8.240 nan 0.000 0.546 40 G N 1.974 110.775 108.800 0.002 0.000 2.685 40 G HA2 -0.336 3.624 3.960 0.001 0.000 0.329 40 G HA3 -0.336 3.624 3.960 0.001 0.000 0.329 40 G C 0.555 175.456 174.900 0.001 0.000 1.271 40 G CA 0.581 45.684 45.100 0.004 0.000 1.003 40 G HN 0.898 nan 8.290 nan 0.000 0.549 41 N N 2.373 121.074 118.700 0.002 0.000 2.214 41 N HA 0.134 4.875 4.740 0.001 0.000 0.214 41 N C 0.132 175.642 175.510 0.001 0.000 1.132 41 N CA 0.380 53.431 53.050 0.002 0.000 0.856 41 N CB 0.446 38.935 38.487 0.003 0.000 1.020 41 N HN 0.730 nan 8.380 nan 0.000 0.509 42 E N 1.930 122.130 120.200 0.000 0.000 2.452 42 E HA -0.012 4.338 4.350 0.001 0.000 0.261 42 E C -1.337 175.261 176.600 -0.003 0.000 0.987 42 E CA -1.091 55.309 56.400 -0.000 0.000 0.926 42 E CB 0.714 30.412 29.700 -0.003 0.000 0.934 42 E HN 0.161 nan 8.360 nan 0.000 0.452 43 P HA -0.056 nan 4.420 nan 0.000 0.242 43 P C 0.037 177.333 177.300 -0.007 0.000 1.197 43 P CA 0.452 63.550 63.100 -0.002 0.000 0.765 43 P CB -0.166 31.534 31.700 0.001 0.000 0.936 44 c N -5.308 113.286 118.600 -0.010 0.000 3.231 44 c HA 0.433 5.003 4.570 0.001 0.000 0.343 44 c C -3.220 170.854 174.090 -0.026 0.000 1.349 44 c CA -2.421 53.897 56.329 -0.018 0.000 1.209 44 c CB 0.593 43.093 42.510 -0.016 0.000 1.475 44 c HN -0.161 nan 8.230 nan 0.000 0.460 45 P HA 0.339 nan 4.420 nan 0.000 0.263 45 P C 0.075 177.342 177.300 -0.055 0.000 1.247 45 P CA 0.496 63.561 63.100 -0.059 0.000 0.876 45 P CB -0.099 31.547 31.700 -0.090 0.000 0.928 46 L N 1.476 122.678 121.223 -0.034 0.000 2.966 46 L HA 0.164 4.504 4.340 0.001 0.000 0.262 46 L C 0.463 177.324 176.870 -0.016 0.000 1.165 46 L CA 0.256 55.089 54.840 -0.011 0.000 0.978 46 L CB 0.481 42.545 42.059 0.009 0.000 1.337 46 L HN 0.170 nan 8.230 nan 0.000 0.563 47 T N 1.071 115.601 114.554 -0.039 0.000 2.767 47 T HA 0.350 4.700 4.350 0.001 0.000 0.288 47 T C 0.080 174.730 174.700 -0.083 0.000 0.963 47 T CA -0.153 61.917 62.100 -0.050 0.000 1.019 47 T CB 2.179 71.024 68.868 -0.037 0.000 0.923 47 T HN -0.245 nan 8.240 nan 0.000 0.468 48 V N 5.427 125.263 119.914 -0.131 0.000 2.461 48 V HA 0.540 4.660 4.120 0.001 0.000 0.275 48 V C 0.411 176.414 176.094 -0.153 0.000 1.047 48 V CA -0.394 61.781 62.300 -0.209 0.000 0.955 48 V CB 0.708 32.180 31.823 -0.586 0.000 0.988 48 V HN 0.771 nan 8.190 nan 0.000 0.471 49 V N 2.859 122.722 119.914 -0.085 0.000 3.130 49 V HA 0.693 4.814 4.120 0.001 0.000 0.310 49 V C -0.478 175.620 176.094 0.006 0.000 1.158 49 V CA -1.324 60.952 62.300 -0.040 0.000 1.029 49 V CB 2.104 33.910 31.823 -0.028 0.000 1.057 49 V HN 0.822 nan 8.190 nan 0.000 0.436 50 R N 1.711 122.226 120.500 0.025 0.000 2.254 50 R HA 0.541 4.881 4.340 0.001 0.000 0.318 50 R C 0.279 176.609 176.300 0.050 0.000 1.031 50 R CA 0.114 56.251 56.100 0.061 0.000 0.905 50 R CB 1.291 31.636 30.300 0.075 0.000 1.050 50 R HN 1.126 nan 8.270 nan 0.000 0.456 51 S N 4.766 120.503 115.700 0.061 0.000 2.549 51 S HA 0.108 4.579 4.470 0.001 0.000 0.286 51 S C -1.464 173.161 174.600 0.042 0.000 1.314 51 S CA -1.226 57.000 58.200 0.043 0.000 1.062 51 S CB 0.887 64.114 63.200 0.045 0.000 0.865 51 S HN 0.635 nan 8.310 nan 0.000 0.498 52 P HA 0.037 nan 4.420 nan 0.000 0.249 52 P C -0.212 177.106 177.300 0.030 0.000 1.229 52 P CA 0.095 63.212 63.100 0.028 0.000 0.788 52 P CB -0.176 31.532 31.700 0.012 0.000 1.072 53 N N 1.320 120.036 118.700 0.027 0.000 2.420 53 N HA 0.034 4.775 4.740 0.001 0.000 0.249 53 N C 0.683 176.209 175.510 0.028 0.000 1.033 53 N CA 0.081 53.143 53.050 0.020 0.000 0.944 53 N CB 0.896 39.387 38.487 0.007 0.000 1.113 53 N HN -0.231 nan 8.380 nan 0.000 0.502 54 E N 1.880 122.102 120.200 0.036 0.000 2.268 54 E HA -0.077 4.273 4.350 0.001 0.000 0.195 54 E C 1.426 178.037 176.600 0.018 0.000 0.995 54 E CA 0.487 56.917 56.400 0.051 0.000 0.836 54 E CB 0.196 29.936 29.700 0.068 0.000 0.763 54 E HN 0.389 nan 8.360 nan 0.000 0.491 55 V N -0.276 119.635 119.914 -0.006 0.000 3.129 55 V HA 0.024 4.145 4.120 0.001 0.000 0.259 55 V C 0.788 176.852 176.094 -0.050 0.000 1.116 55 V CA 0.452 62.731 62.300 -0.035 0.000 1.127 55 V CB 0.259 32.057 31.823 -0.041 0.000 0.742 55 V HN 0.140 nan 8.190 nan 0.000 0.474 56 S N 0.017 115.697 115.700 -0.033 0.000 2.505 56 S HA 0.129 4.599 4.470 0.001 0.000 0.276 56 S C 1.016 175.568 174.600 -0.080 0.000 1.274 56 S CA -0.232 57.937 58.200 -0.051 0.000 1.053 56 S CB 0.723 63.912 63.200 -0.017 0.000 0.919 56 S HN 0.522 nan 8.310 nan 0.000 0.490 57 K N 3.537 123.821 120.400 -0.193 0.000 2.432 57 K HA 0.165 4.486 4.320 0.001 0.000 0.196 57 K C 1.350 177.840 176.600 -0.183 0.000 1.038 57 K CA 0.451 56.512 56.287 -0.376 0.000 0.986 57 K CB -0.379 31.551 32.500 -0.951 0.000 0.782 57 K HN 0.956 nan 8.250 nan 0.000 0.485 58 G N 1.766 110.552 108.800 -0.023 0.000 2.598 58 G HA2 -0.237 3.723 3.960 0.001 0.000 0.244 58 G HA3 -0.237 3.723 3.960 0.001 0.000 0.244 58 G C -0.810 174.262 174.900 0.286 0.000 1.302 58 G CA -0.562 44.628 45.100 0.149 0.000 0.903 58 G HN 0.159 nan 8.290 nan 0.000 0.575 59 E N 1.495 121.925 120.200 0.385 0.000 2.277 59 E HA 0.477 4.827 4.350 0.001 0.000 0.274 59 E C -2.200 174.658 176.600 0.429 0.000 1.022 59 E CA -1.582 55.072 56.400 0.423 0.000 0.853 59 E CB 1.172 31.175 29.700 0.506 0.000 1.086 59 E HN 0.260 nan 8.360 nan 0.000 0.397 60 P HA 0.202 nan 4.420 nan 0.000 0.271 60 P C -0.411 176.904 177.300 0.025 0.000 1.220 60 P CA 0.267 63.327 63.100 -0.067 0.000 0.768 60 P CB 0.375 31.953 31.700 -0.203 0.000 0.848 61 I N 2.807 123.359 120.570 -0.029 0.000 2.433 61 I HA 0.379 4.550 4.170 0.001 0.000 0.292 61 I C 0.725 176.793 176.117 -0.082 0.000 1.001 61 I CA -0.964 60.280 61.300 -0.093 0.000 1.119 61 I CB 1.870 39.806 38.000 -0.107 0.000 1.289 61 I HN 0.146 nan 8.210 nan 0.000 0.438 62 R N 6.706 127.125 120.500 -0.136 0.000 2.308 62 R HA 0.552 4.892 4.340 0.001 0.000 0.305 62 R C -1.081 175.234 176.300 0.024 0.000 1.053 62 R CA -0.463 55.618 56.100 -0.032 0.000 0.957 62 R CB 0.831 31.088 30.300 -0.070 0.000 1.022 62 R HN 0.587 nan 8.270 nan 0.000 0.461 63 I N 2.844 123.470 120.570 0.093 0.000 2.354 63 I HA 0.187 4.358 4.170 0.001 0.000 0.286 63 I C -0.324 175.843 176.117 0.084 0.000 1.007 63 I CA -0.263 61.074 61.300 0.061 0.000 1.167 63 I CB 1.880 39.875 38.000 -0.008 0.000 1.320 63 I HN 0.389 nan 8.210 nan 0.000 0.458 64 S N 3.880 119.620 115.700 0.066 0.000 2.519 64 S HA 0.443 4.913 4.470 0.001 0.000 0.309 64 S C -0.031 174.525 174.600 -0.074 0.000 1.100 64 S CA -0.754 57.451 58.200 0.009 0.000 1.059 64 S CB 1.817 65.015 63.200 -0.004 0.000 1.008 64 S HN 0.732 nan 8.310 nan 0.000 0.478 65 S N 2.168 117.836 115.700 -0.054 0.000 2.632 65 S HA 0.173 4.644 4.470 0.001 0.000 0.267 65 S C 1.208 175.679 174.600 -0.215 0.000 1.276 65 S CA -0.653 57.485 58.200 -0.104 0.000 0.998 65 S CB 0.497 63.704 63.200 0.013 0.000 0.953 65 S HN 0.822 nan 8.310 nan 0.000 0.547 66 Q N -0.406 119.147 119.800 -0.412 0.000 2.364 66 Q HA 0.041 4.381 4.340 0.001 0.000 0.207 66 Q C -0.648 175.033 176.000 -0.533 0.000 0.970 66 Q CA 0.710 56.186 55.803 -0.545 0.000 0.888 66 Q CB -0.478 27.818 28.738 -0.738 0.000 0.951 66 Q HN 0.619 nan 8.270 nan 0.000 0.469 67 F N 0.373 120.294 119.950 -0.049 0.000 2.408 67 F HA 0.309 4.836 4.527 0.001 0.000 0.325 67 F C 0.586 176.363 175.800 -0.038 0.000 1.082 67 F CA -1.672 56.305 58.000 -0.037 0.000 1.032 67 F CB 0.882 39.867 39.000 -0.024 0.000 1.259 67 F HN -0.136 nan 8.300 nan 0.000 0.503 68 L N 1.357 122.713 121.223 0.222 0.000 2.779 68 L HA 0.217 4.557 4.340 0.001 0.000 0.239 68 L C -0.109 176.796 176.870 0.058 0.000 1.245 68 L CA 0.209 55.105 54.840 0.092 0.000 1.064 68 L CB -1.009 41.085 42.059 0.058 0.000 1.350 68 L HN 0.507 nan 8.230 nan 0.000 0.455 69 S N -0.648 115.104 115.700 0.086 0.000 2.646 69 S HA 0.269 4.740 4.470 0.001 0.000 0.276 69 S C 1.133 175.698 174.600 -0.059 0.000 1.222 69 S CA -0.703 57.510 58.200 0.022 0.000 1.014 69 S CB 1.703 64.939 63.200 0.060 0.000 0.991 69 S HN 0.251 nan 8.310 nan 0.000 0.533 70 L N 0.253 121.364 121.223 -0.188 0.000 2.291 70 L HA 0.139 4.480 4.340 0.001 0.000 0.214 70 L C -0.049 176.472 176.870 -0.582 0.000 1.120 70 L CA 1.097 55.664 54.840 -0.455 0.000 0.799 70 L CB -0.234 41.397 42.059 -0.713 0.000 0.925 70 L HN 0.482 nan 8.230 nan 0.000 0.446 71 F N -1.581 118.378 119.950 0.014 0.000 2.746 71 F HA 0.533 5.061 4.527 0.000 0.000 0.378 71 F C -0.045 175.762 175.800 0.012 0.000 1.165 71 F CA -1.021 56.980 58.000 0.002 0.000 1.089 71 F CB 1.551 40.542 39.000 -0.014 0.000 1.439 71 F HN -0.427 nan 8.300 nan 0.000 0.516 72 I N 2.524 123.228 120.570 0.224 0.000 2.448 72 I HA 0.285 4.455 4.170 0.001 0.000 0.281 72 I C -2.614 173.564 176.117 0.102 0.000 1.027 72 I CA -2.158 59.222 61.300 0.134 0.000 1.111 72 I CB 1.616 39.648 38.000 0.053 0.000 1.236 72 I HN 0.059 nan 8.210 nan 0.000 0.452 73 P HA 0.065 nan 4.420 nan 0.000 0.267 73 P C 0.717 178.083 177.300 0.110 0.000 1.200 73 P CA -0.177 62.983 63.100 0.100 0.000 0.772 73 P CB 0.890 32.643 31.700 0.087 0.000 0.855 74 R N 2.802 123.353 120.500 0.086 0.000 2.179 74 R HA -0.204 4.136 4.340 0.001 0.000 0.238 74 R C 1.657 178.022 176.300 0.107 0.000 1.119 74 R CA 2.565 58.724 56.100 0.098 0.000 0.915 74 R CB -1.350 29.006 30.300 0.094 0.000 0.870 74 R HN 0.675 nan 8.270 nan 0.000 0.432 75 G N 0.159 109.023 108.800 0.107 0.000 3.518 75 G HA2 0.063 4.023 3.960 0.001 0.000 0.273 75 G HA3 0.063 4.023 3.960 0.001 0.000 0.273 75 G C -0.348 174.615 174.900 0.104 0.000 1.199 75 G CA -0.017 45.136 45.100 0.089 0.000 0.899 75 G HN 0.355 nan 8.290 nan 0.000 0.533 76 S N 0.328 116.116 115.700 0.146 0.000 2.528 76 S HA 0.392 4.862 4.470 0.001 0.000 0.277 76 S C 0.647 175.229 174.600 -0.029 0.000 1.297 76 S CA -0.693 57.588 58.200 0.135 0.000 1.052 76 S CB 0.303 63.659 63.200 0.259 0.000 0.917 76 S HN 0.208 nan 8.310 nan 0.000 0.492 77 L N 4.740 125.866 121.223 -0.161 0.000 2.461 77 L HA 0.396 4.737 4.340 0.001 0.000 0.272 77 L C 0.283 177.053 176.870 -0.166 0.000 1.197 77 L CA -0.365 54.368 54.840 -0.178 0.000 0.836 77 L CB 0.648 42.562 42.059 -0.241 0.000 1.105 77 L HN 0.622 nan 8.230 nan 0.000 0.477 78 V N -0.307 119.545 119.914 -0.104 0.000 3.102 78 V HA 0.971 5.091 4.120 0.001 0.000 0.312 78 V C -0.531 175.535 176.094 -0.047 0.000 1.135 78 V CA -0.770 61.484 62.300 -0.076 0.000 1.022 78 V CB 1.812 33.635 31.823 -0.000 0.000 1.056 78 V HN 0.825 nan 8.190 nan 0.000 0.436 79 A N 2.643 125.404 122.820 -0.098 0.000 2.355 79 A HA 0.946 5.266 4.320 0.001 0.000 0.324 79 A C -0.919 176.662 177.584 -0.005 0.000 1.117 79 A CA -0.812 51.175 52.037 -0.082 0.000 0.785 79 A CB 1.339 20.030 19.000 -0.515 0.000 1.254 79 A HN 1.042 nan 8.150 nan 0.000 0.453 80 L N 1.582 122.754 121.223 -0.085 0.000 2.385 80 L HA 0.760 5.100 4.340 0.001 0.000 0.273 80 L C 0.341 176.855 176.870 -0.594 0.000 0.990 80 L CA -0.496 54.007 54.840 -0.562 0.000 0.821 80 L CB 2.409 43.568 42.059 -1.500 0.000 1.279 80 L HN 0.874 nan 8.230 nan 0.000 0.412 81 G N 1.457 109.939 108.800 -0.529 0.000 2.667 81 G HA2 0.622 4.583 3.960 0.001 0.000 0.298 81 G HA3 0.622 4.583 3.960 0.001 0.000 0.298 81 G C -1.323 173.272 174.900 -0.508 0.000 1.377 81 G CA -0.521 44.208 45.100 -0.619 0.000 0.964 81 G HN 0.237 nan 8.290 nan 0.000 0.493 82 F N 1.279 121.199 119.950 -0.050 0.000 2.538 82 F HA 0.354 4.881 4.527 0.000 0.000 0.371 82 F C 1.770 177.493 175.800 -0.129 0.000 1.087 82 F CA 0.370 58.373 58.000 0.005 0.000 1.250 82 F CB 1.692 40.743 39.000 0.087 0.000 1.110 82 F HN 0.570 nan 8.300 nan 0.000 0.570 83 A N 3.179 126.043 122.820 0.074 0.000 2.015 83 A HA -0.114 4.207 4.320 0.001 0.000 0.219 83 A C 0.506 178.098 177.584 0.013 0.000 1.163 83 A CA 0.980 53.006 52.037 -0.018 0.000 0.646 83 A CB -0.599 18.384 19.000 -0.028 0.000 0.806 83 A HN 0.855 nan 8.150 nan 0.000 0.448 84 N N 0.558 119.307 118.700 0.081 0.000 2.841 84 N HA 0.305 5.045 4.740 0.001 0.000 0.257 84 N C -3.021 172.511 175.510 0.036 0.000 1.396 84 N CA -1.109 51.967 53.050 0.044 0.000 0.823 84 N CB 1.521 40.026 38.487 0.031 0.000 1.162 84 N HN 0.267 nan 8.380 nan 0.000 0.503 85 P HA 0.267 nan 4.420 nan 0.000 0.274 85 P C -2.556 174.711 177.300 -0.054 0.000 1.237 85 P CA -1.036 62.074 63.100 0.018 0.000 0.793 85 P CB 0.175 31.916 31.700 0.069 0.000 0.977 86 P HA -0.014 nan 4.420 nan 0.000 0.265 86 P C 1.277 178.554 177.300 -0.039 0.000 1.187 86 P CA 0.239 63.287 63.100 -0.085 0.000 0.766 86 P CB 0.181 31.820 31.700 -0.102 0.000 0.820 87 S N 1.768 117.450 115.700 -0.031 0.000 2.420 87 S HA -0.192 4.278 4.470 0.001 0.000 0.237 87 S C 1.650 176.247 174.600 -0.005 0.000 1.023 87 S CA 1.599 59.790 58.200 -0.015 0.000 0.991 87 S CB -0.775 62.416 63.200 -0.014 0.000 0.792 87 S HN 0.728 nan 8.310 nan 0.000 0.488 88 c N 0.818 119.415 118.600 -0.006 0.000 2.594 88 c HA 0.749 5.320 4.570 0.001 0.000 0.265 88 c C 1.266 175.367 174.090 0.018 0.000 1.351 88 c CA -0.744 55.588 56.329 0.005 0.000 1.744 88 c CB -1.849 40.661 42.510 0.000 0.000 1.890 88 c HN 0.594 nan 8.230 nan 0.000 0.551 89 A N 0.722 123.556 122.820 0.023 0.000 2.407 89 A HA 0.635 4.955 4.320 0.001 0.000 0.248 89 A C 1.534 179.149 177.584 0.051 0.000 1.082 89 A CA 0.451 52.518 52.037 0.050 0.000 0.785 89 A CB 0.287 19.330 19.000 0.073 0.000 1.020 89 A HN 1.043 nan 8.150 nan 0.000 0.489 90 A N 1.545 124.405 122.820 0.068 0.000 1.970 90 A HA 0.341 4.661 4.320 0.001 0.000 0.216 90 A C 1.292 178.921 177.584 0.075 0.000 1.170 90 A CA 1.580 53.657 52.037 0.067 0.000 0.645 90 A CB -0.456 18.590 19.000 0.076 0.000 0.816 90 A HN 1.889 nan 8.150 nan 0.000 0.447 91 S N -2.681 113.076 115.700 0.095 0.000 2.638 91 S HA 0.568 5.038 4.470 0.001 0.000 0.274 91 S C -2.688 171.915 174.600 0.005 0.000 1.157 91 S CA -0.647 57.594 58.200 0.069 0.000 0.826 91 S CB 1.615 64.944 63.200 0.214 0.000 1.139 91 S HN -0.020 nan 8.310 nan 0.000 0.474 92 P HA 0.158 nan 4.420 nan 0.000 0.245 92 P C -0.557 176.685 177.300 -0.097 0.000 1.212 92 P CA 0.188 63.172 63.100 -0.194 0.000 0.774 92 P CB -0.174 31.272 31.700 -0.424 0.000 0.999 93 W N 0.165 121.577 121.300 0.187 0.000 2.316 93 W HA 0.251 4.911 4.660 0.000 0.000 0.321 93 W C 0.297 177.015 176.519 0.331 0.000 1.203 93 W CA -1.110 56.326 57.345 0.152 0.000 1.214 93 W CB 0.287 29.799 29.460 0.087 0.000 1.169 93 W HN -0.122 nan 8.180 nan 0.000 0.561 94 W N 1.556 123.060 121.300 0.341 0.000 2.161 94 W HA 0.493 5.153 4.660 0.001 0.000 0.344 94 W C 0.414 177.127 176.519 0.323 0.000 1.262 94 W CA -0.910 56.599 57.345 0.273 0.000 1.270 94 W CB 0.267 29.834 29.460 0.179 0.000 1.126 94 W HN 0.061 nan 8.180 nan 0.000 0.598 95 T N -0.090 114.751 114.554 0.478 0.000 2.816 95 T HA 0.618 4.969 4.350 0.001 0.000 0.299 95 T C -1.673 173.142 174.700 0.192 0.000 1.230 95 T CA -0.590 61.683 62.100 0.288 0.000 1.007 95 T CB 1.257 70.240 68.868 0.192 0.000 1.289 95 T HN 0.061 nan 8.240 nan 0.000 0.508 96 V N 2.902 122.841 119.914 0.042 0.000 2.417 96 V HA 0.627 4.747 4.120 0.001 0.000 0.291 96 V C -0.326 175.725 176.094 -0.072 0.000 1.024 96 V CA -0.614 61.625 62.300 -0.102 0.000 0.861 96 V CB 1.573 33.126 31.823 -0.450 0.000 0.985 96 V HN 0.739 nan 8.190 nan 0.000 0.436 97 V N 3.668 123.549 119.914 -0.056 0.000 2.459 97 V HA 0.415 4.535 4.120 0.001 0.000 0.295 97 V C -0.104 175.967 176.094 -0.038 0.000 1.029 97 V CA -0.816 61.468 62.300 -0.025 0.000 0.874 97 V CB 1.760 33.582 31.823 -0.001 0.000 0.985 97 V HN 0.795 nan 8.190 nan 0.000 0.438 98 D N 2.542 122.932 120.400 -0.018 0.000 2.361 98 D HA 0.539 5.179 4.640 0.001 0.000 0.239 98 D C 0.323 176.616 176.300 -0.012 0.000 1.200 98 D CA 0.457 54.450 54.000 -0.013 0.000 0.915 98 D CB 1.450 42.253 40.800 0.006 0.000 1.170 98 D HN 0.849 nan 8.370 nan 0.000 0.444 99 S N -0.728 114.964 115.700 -0.013 0.000 2.636 99 S HA 0.432 4.902 4.470 0.001 0.000 0.266 99 S C -2.425 172.166 174.600 -0.014 0.000 1.147 99 S CA -0.875 57.317 58.200 -0.012 0.000 0.815 99 S CB 1.197 64.387 63.200 -0.017 0.000 1.119 99 S HN 0.072 nan 8.310 nan 0.000 0.470 100 P HA -0.027 nan 4.420 nan 0.000 0.215 100 P C 1.518 178.802 177.300 -0.026 0.000 1.157 100 P CA 1.400 64.492 63.100 -0.015 0.000 0.863 100 P CB -0.004 31.689 31.700 -0.011 0.000 0.787 101 Q N -0.092 119.684 119.800 -0.040 0.000 2.364 101 Q HA 0.138 4.478 4.340 0.001 0.000 0.207 101 Q C 0.670 176.626 176.000 -0.074 0.000 0.970 101 Q CA 1.142 56.901 55.803 -0.073 0.000 0.888 101 Q CB -0.408 28.266 28.738 -0.107 0.000 0.951 101 Q HN 0.243 nan 8.270 nan 0.000 0.469 102 G N -1.108 107.664 108.800 -0.047 0.000 2.371 102 G HA2 -0.043 3.917 3.960 0.001 0.000 0.663 102 G HA3 -0.043 3.917 3.960 0.001 0.000 0.663 102 G C -2.965 171.911 174.900 -0.040 0.000 1.311 102 G CA -0.732 44.347 45.100 -0.035 0.000 0.985 102 G HN 0.068 nan 8.290 nan 0.000 0.566 103 P HA 0.520 nan 4.420 nan 0.000 0.271 103 P C -0.103 177.139 177.300 -0.098 0.000 1.216 103 P CA 0.661 63.705 63.100 -0.093 0.000 0.776 103 P CB 1.351 32.954 31.700 -0.162 0.000 0.881 104 A N 2.544 125.310 122.820 -0.090 0.000 2.469 104 A HA 0.608 4.929 4.320 0.001 0.000 0.299 104 A C -0.936 176.616 177.584 -0.054 0.000 1.098 104 A CA -0.705 51.298 52.037 -0.056 0.000 0.737 104 A CB 1.191 20.174 19.000 -0.028 0.000 1.312 104 A HN 0.297 nan 8.150 nan 0.000 0.414 105 V N 2.827 122.724 119.914 -0.029 0.000 2.432 105 V HA 0.418 4.538 4.120 0.001 0.000 0.275 105 V C -0.076 175.997 176.094 -0.036 0.000 1.043 105 V CA -0.241 62.061 62.300 0.002 0.000 0.925 105 V CB 0.648 32.446 31.823 -0.040 0.000 0.985 105 V HN 0.846 nan 8.190 nan 0.000 0.466 106 K N 4.209 124.622 120.400 0.021 0.000 2.466 106 K HA 0.699 5.019 4.320 0.001 0.000 0.260 106 K C -1.054 175.609 176.600 0.106 0.000 1.011 106 K CA -0.893 55.408 56.287 0.025 0.000 0.871 106 K CB 2.416 34.937 32.500 0.034 0.000 1.404 106 K HN 0.281 nan 8.250 nan 0.000 0.450 107 L N -0.118 121.173 121.223 0.114 0.000 2.440 107 L HA 0.533 4.874 4.340 0.001 0.000 0.262 107 L C 0.481 177.433 176.870 0.138 0.000 1.072 107 L CA -0.424 54.528 54.840 0.187 0.000 0.798 107 L CB 1.112 43.283 42.059 0.187 0.000 1.307 107 L HN 0.607 nan 8.230 nan 0.000 0.475 108 S N -1.643 114.144 115.700 0.144 0.000 2.549 108 S HA 0.338 4.808 4.470 0.001 0.000 0.280 108 S C -0.099 174.554 174.600 0.089 0.000 1.109 108 S CA -0.542 57.724 58.200 0.108 0.000 0.905 108 S CB 1.661 64.931 63.200 0.117 0.000 1.081 108 S HN 0.636 nan 8.310 nan 0.000 0.477 109 Q N 1.029 120.868 119.800 0.066 0.000 2.403 109 Q HA 0.106 4.446 4.340 0.001 0.000 0.203 109 Q C 0.172 176.206 176.000 0.056 0.000 0.932 109 Q CA 0.310 56.145 55.803 0.053 0.000 0.945 109 Q CB 0.246 29.007 28.738 0.038 0.000 1.045 109 Q HN 0.711 nan 8.270 nan 0.000 0.511 110 Q N -0.783 119.057 119.800 0.068 0.000 2.433 110 Q HA 0.501 4.842 4.340 0.001 0.000 0.279 110 Q C -1.148 174.906 176.000 0.089 0.000 1.105 110 Q CA -1.127 54.716 55.803 0.067 0.000 0.815 110 Q CB 1.312 30.083 28.738 0.055 0.000 1.403 110 Q HN -0.305 nan 8.270 nan 0.000 0.435 111 K N 1.048 121.499 120.400 0.085 0.000 2.489 111 K HA 0.226 4.546 4.320 0.001 0.000 0.278 111 K C -0.905 175.749 176.600 0.089 0.000 1.000 111 K CA 0.459 56.807 56.287 0.100 0.000 1.012 111 K CB 0.289 32.837 32.500 0.080 0.000 0.903 111 K HN 0.481 nan 8.250 nan 0.000 0.485 112 L N 4.771 126.055 121.223 0.101 0.000 2.319 112 L HA 0.554 4.895 4.340 0.001 0.000 0.267 112 L C -1.965 174.926 176.870 0.035 0.000 1.011 112 L CA -2.387 52.497 54.840 0.072 0.000 0.818 112 L CB 1.576 43.691 42.059 0.092 0.000 1.316 112 L HN 0.565 nan 8.230 nan 0.000 0.432 113 P HA 0.142 nan 4.420 nan 0.000 0.272 113 P C 0.087 177.358 177.300 -0.049 0.000 1.230 113 P CA -0.403 62.691 63.100 -0.010 0.000 0.788 113 P CB 0.683 32.383 31.700 -0.000 0.000 0.949 114 E N 0.940 121.091 120.200 -0.083 0.000 2.160 114 E HA -0.222 4.128 4.350 0.001 0.000 0.195 114 E C 1.446 177.959 176.600 -0.145 0.000 0.991 114 E CA 1.102 57.415 56.400 -0.146 0.000 0.810 114 E CB -0.054 29.552 29.700 -0.156 0.000 0.742 114 E HN 0.542 nan 8.360 nan 0.000 0.466 115 K N 0.278 120.616 120.400 -0.105 0.000 2.504 115 K HA -0.093 4.228 4.320 0.001 0.000 0.195 115 K C 0.555 177.093 176.600 -0.104 0.000 1.036 115 K CA 1.116 57.330 56.287 -0.122 0.000 0.984 115 K CB 0.314 32.769 32.500 -0.075 0.000 0.788 115 K HN -0.058 nan 8.250 nan 0.000 0.488 116 D N 0.934 121.296 120.400 -0.062 0.000 2.379 116 D HA 0.102 4.742 4.640 0.001 0.000 0.208 116 D C 1.582 177.866 176.300 -0.026 0.000 1.065 116 D CA 0.322 54.308 54.000 -0.024 0.000 0.848 116 D CB 0.384 41.197 40.800 0.021 0.000 0.949 116 D HN 0.529 nan 8.370 nan 0.000 0.509 117 I N -3.142 117.383 120.570 -0.075 0.000 4.139 117 I HA 0.182 4.353 4.170 0.001 0.000 0.320 117 I C 0.413 176.454 176.117 -0.126 0.000 1.290 117 I CA -0.086 61.183 61.300 -0.052 0.000 1.253 117 I CB 0.432 38.370 38.000 -0.103 0.000 1.122 117 I HN -0.256 nan 8.210 nan 0.000 0.421 118 L N 3.781 124.883 121.223 -0.201 0.000 2.536 118 L HA 0.300 4.640 4.340 0.001 0.000 0.242 118 L C 0.435 177.152 176.870 -0.255 0.000 1.280 118 L CA -0.029 54.674 54.840 -0.228 0.000 1.221 118 L CB 0.347 42.250 42.059 -0.259 0.000 1.449 118 L HN 0.349 nan 8.230 nan 0.000 0.405 119 V N -2.044 117.679 119.914 -0.319 0.000 3.111 119 V HA 0.486 4.606 4.120 0.001 0.000 0.343 119 V C -0.125 175.583 176.094 -0.642 0.000 1.417 119 V CA -0.389 61.638 62.300 -0.455 0.000 1.142 119 V CB -0.756 30.820 31.823 -0.411 0.000 1.114 119 V HN 0.129 nan 8.190 nan 0.000 0.520 120 F N 0.808 120.688 119.950 -0.117 0.000 2.577 120 F HA 0.844 5.371 4.527 0.001 0.000 0.318 120 F C -0.034 175.621 175.800 -0.241 0.000 1.065 120 F CA -0.900 57.001 58.000 -0.165 0.000 0.929 120 F CB 2.307 41.178 39.000 -0.214 0.000 1.237 120 F HN 0.006 nan 8.300 nan 0.000 0.468 121 K N 1.572 121.923 120.400 -0.081 0.000 2.542 121 K HA 0.524 4.844 4.320 0.001 0.000 0.259 121 K C -2.046 174.425 176.600 -0.214 0.000 0.932 121 K CA -0.546 55.661 56.287 -0.134 0.000 0.820 121 K CB 1.480 33.928 32.500 -0.085 0.000 1.345 121 K HN 0.433 nan 8.250 nan 0.000 0.432 122 F N 1.970 121.914 119.950 -0.011 0.000 2.394 122 F HA 0.293 4.820 4.527 0.000 0.000 0.340 122 F C 0.380 176.253 175.800 0.122 0.000 1.105 122 F CA -0.165 57.836 58.000 0.001 0.000 1.124 122 F CB 1.482 40.321 39.000 -0.268 0.000 1.145 122 F HN 0.472 nan 8.300 nan 0.000 0.505 123 E N 4.113 124.580 120.200 0.444 0.000 2.220 123 E HA 0.165 4.515 4.350 0.001 0.000 0.256 123 E C -0.731 176.125 176.600 0.428 0.000 0.881 123 E CA -0.868 55.757 56.400 0.375 0.000 0.766 123 E CB 0.935 30.803 29.700 0.281 0.000 1.187 123 E HN 0.604 nan 8.360 nan 0.000 0.419 124 K N 3.074 123.700 120.400 0.377 0.000 2.485 124 K HA 0.064 4.385 4.320 0.001 0.000 0.277 124 K C -0.820 175.771 176.600 -0.016 0.000 0.990 124 K CA -0.132 56.174 56.287 0.031 0.000 0.994 124 K CB 0.686 33.196 32.500 0.017 0.000 0.906 124 K HN 0.228 nan 8.250 nan 0.000 0.488 125 V N 3.845 123.674 119.914 -0.142 0.000 2.472 125 V HA 0.146 4.266 4.120 0.001 0.000 0.290 125 V C -0.066 175.975 176.094 -0.089 0.000 1.037 125 V CA -0.670 61.589 62.300 -0.068 0.000 0.908 125 V CB 1.627 33.399 31.823 -0.085 0.000 0.985 125 V HN 0.999 nan 8.190 nan 0.000 0.454 126 S N 2.265 117.951 115.700 -0.023 0.000 2.655 126 S HA 0.420 4.890 4.470 0.001 0.000 0.265 126 S C 0.140 174.769 174.600 0.048 0.000 1.240 126 S CA -0.397 57.799 58.200 -0.006 0.000 0.986 126 S CB 0.089 63.304 63.200 0.024 0.000 0.985 126 S HN 1.019 nan 8.310 nan 0.000 0.562 127 H N -0.292 118.734 119.070 -0.073 0.000 2.765 127 H HA -0.100 4.456 4.556 0.000 0.000 0.332 127 H C -0.500 174.781 175.328 -0.077 0.000 1.180 127 H CA 0.964 56.975 56.048 -0.061 0.000 1.142 127 H CB -1.335 28.405 29.762 -0.036 0.000 1.576 127 H HN 0.716 nan 8.280 nan 0.000 0.420 128 S N 0.430 115.997 115.700 -0.221 0.000 2.543 128 S HA 0.370 4.840 4.470 0.001 0.000 0.274 128 S C 0.582 175.031 174.600 -0.250 0.000 1.149 128 S CA -0.386 57.670 58.200 -0.240 0.000 0.866 128 S CB 1.061 64.099 63.200 -0.270 0.000 1.111 128 S HN 0.392 nan 8.310 nan 0.000 0.457 129 N N 1.479 120.056 118.700 -0.205 0.000 2.305 129 N HA 0.106 4.847 4.740 0.001 0.000 0.179 129 N C 0.692 176.092 175.510 -0.183 0.000 1.019 129 N CA 0.598 53.546 53.050 -0.170 0.000 0.869 129 N CB -0.376 38.049 38.487 -0.104 0.000 1.000 129 N HN 0.666 nan 8.380 nan 0.000 0.431 130 I N 1.378 121.851 120.570 -0.161 0.000 2.764 130 I HA 0.063 4.233 4.170 0.001 0.000 0.294 130 I C -0.248 175.732 176.117 -0.229 0.000 1.045 130 I CA -0.733 60.502 61.300 -0.109 0.000 1.340 130 I CB 0.523 38.502 38.000 -0.036 0.000 1.436 130 I HN 0.051 nan 8.210 nan 0.000 0.567 131 H N 4.742 123.731 119.070 -0.134 0.000 2.878 131 H HA 0.491 5.047 4.556 0.001 0.000 0.290 131 H C -0.719 174.422 175.328 -0.312 0.000 1.065 131 H CA 0.161 56.068 56.048 -0.236 0.000 1.477 131 H CB 0.459 30.166 29.762 -0.093 0.000 1.484 131 H HN 0.351 nan 8.280 nan 0.000 0.504 132 V N 5.058 124.685 119.914 -0.478 0.000 2.656 132 V HA 0.364 4.484 4.120 0.001 0.000 0.307 132 V C -0.895 174.872 176.094 -0.545 0.000 1.051 132 V CA -0.908 61.173 62.300 -0.366 0.000 0.893 132 V CB 1.267 32.824 31.823 -0.443 0.000 0.999 132 V HN 0.632 nan 8.190 nan 0.000 0.426 133 Y N 1.432 121.778 120.300 0.076 0.000 2.512 133 Y HA 0.558 5.109 4.550 0.000 0.000 0.348 133 Y C 0.275 176.330 175.900 0.258 0.000 0.990 133 Y CA -1.018 57.191 58.100 0.182 0.000 1.033 133 Y CB 1.968 40.582 38.460 0.256 0.000 1.259 133 Y HN 0.447 nan 8.280 nan 0.000 0.461 134 K N 1.405 122.065 120.400 0.435 0.000 2.090 134 K HA 0.489 4.809 4.320 0.001 0.000 0.250 134 K C -1.374 175.452 176.600 0.378 0.000 1.004 134 K CA -0.892 55.640 56.287 0.409 0.000 0.919 134 K CB 1.090 33.868 32.500 0.464 0.000 1.045 134 K HN 0.427 nan 8.250 nan 0.000 0.471 135 L N 3.205 124.588 121.223 0.266 0.000 2.294 135 L HA 0.334 4.674 4.340 0.001 0.000 0.283 135 L C -1.271 175.635 176.870 0.060 0.000 1.015 135 L CA -0.199 54.673 54.840 0.053 0.000 0.831 135 L CB 0.622 42.694 42.059 0.022 0.000 1.217 135 L HN 0.443 nan 8.230 nan 0.000 0.420 136 L N 4.566 125.751 121.223 -0.063 0.000 2.357 136 L HA 0.370 4.711 4.340 0.001 0.000 0.273 136 L C -0.925 175.985 176.870 0.066 0.000 1.080 136 L CA -0.721 54.030 54.840 -0.149 0.000 0.803 136 L CB 1.155 43.016 42.059 -0.329 0.000 1.174 136 L HN 0.508 nan 8.230 nan 0.000 0.443 137 Y N 2.020 122.271 120.300 -0.083 0.000 2.330 137 Y HA 0.387 4.937 4.550 0.001 0.000 0.336 137 Y C -0.635 175.154 175.900 -0.185 0.000 1.036 137 Y CA -1.603 56.421 58.100 -0.126 0.000 1.125 137 Y CB 1.100 39.531 38.460 -0.048 0.000 1.194 137 Y HN 0.496 nan 8.280 nan 0.000 0.469 138 c N 7.714 125.788 118.600 -0.876 0.000 2.264 138 c HA 0.378 4.949 4.570 0.001 0.000 0.322 138 c C -0.198 173.302 174.090 -0.983 0.000 1.210 138 c CA -0.995 54.879 56.329 -0.759 0.000 1.539 138 c CB -0.772 41.473 42.510 -0.441 0.000 2.167 138 c HN 0.854 nan 8.230 nan 0.000 0.463 139 Q N 1.178 120.444 119.800 -0.890 0.000 2.368 139 Q HA 0.343 4.684 4.340 0.001 0.000 0.237 139 Q C -0.297 175.560 176.000 -0.238 0.000 0.987 139 Q CA -0.256 55.237 55.803 -0.517 0.000 0.896 139 Q CB 0.996 29.591 28.738 -0.239 0.000 1.241 139 Q HN 0.823 nan 8.270 nan 0.000 0.485 140 H N -0.090 118.885 119.070 -0.158 0.000 2.852 140 H HA -0.047 4.509 4.556 0.001 0.000 0.362 140 H C -0.522 174.749 175.328 -0.095 0.000 1.122 140 H CA 0.260 56.240 56.048 -0.113 0.000 1.419 140 H CB 0.848 30.568 29.762 -0.069 0.000 1.401 140 H HN 0.741 nan 8.280 nan 0.000 0.609 141 D N 2.221 122.760 120.400 0.233 0.000 2.892 141 D HA 0.082 4.722 4.640 0.001 0.000 0.291 141 D C -0.209 176.128 176.300 0.062 0.000 1.341 141 D CA -0.219 53.832 54.000 0.085 0.000 0.844 141 D CB -0.283 40.535 40.800 0.030 0.000 1.093 141 D HN 0.680 nan 8.370 nan 0.000 0.480 142 E N -0.667 119.531 120.200 -0.003 0.000 3.680 142 E HA -0.284 4.067 4.350 0.001 0.000 0.309 142 E C 0.939 177.480 176.600 -0.098 0.000 0.793 142 E CA 1.725 58.061 56.400 -0.106 0.000 1.083 142 E CB -0.726 28.940 29.700 -0.056 0.000 1.548 142 E HN 0.418 nan 8.360 nan 0.000 0.456 143 E N -1.848 118.370 120.200 0.029 0.000 2.097 143 E HA 0.054 4.404 4.350 0.001 0.000 0.231 143 E C 0.359 177.056 176.600 0.162 0.000 1.073 143 E CA 0.941 57.381 56.400 0.067 0.000 1.554 143 E CB -0.008 29.704 29.700 0.020 0.000 3.728 143 E HN 0.086 nan 8.360 nan 0.000 1.007 144 D N -0.619 119.855 120.400 0.123 0.000 2.871 144 D HA 0.482 5.123 4.640 0.001 0.000 0.223 144 D C -0.815 175.460 176.300 -0.041 0.000 1.225 144 D CA 0.411 54.428 54.000 0.028 0.000 1.188 144 D CB 1.132 41.926 40.800 -0.011 0.000 1.105 144 D HN -0.002 nan 8.370 nan 0.000 0.444 145 V N -0.479 119.375 119.914 -0.100 0.000 3.036 145 V HA 0.487 4.607 4.120 0.001 0.000 0.280 145 V C -2.096 173.904 176.094 -0.157 0.000 1.497 145 V CA -0.705 61.482 62.300 -0.188 0.000 0.982 145 V CB 1.902 33.537 31.823 -0.314 0.000 1.171 145 V HN 0.530 nan 8.190 nan 0.000 0.444 146 K N 5.025 125.316 120.400 -0.181 0.000 2.545 146 K HA 0.645 4.965 4.320 0.001 0.000 0.252 146 K C -1.090 175.379 176.600 -0.218 0.000 0.948 146 K CA -0.237 55.957 56.287 -0.155 0.000 0.827 146 K CB 1.489 33.931 32.500 -0.096 0.000 1.128 146 K HN 0.822 nan 8.250 nan 0.000 0.429 147 c N 4.782 123.263 118.600 -0.198 0.000 2.305 147 c HA 0.222 4.792 4.570 0.001 0.000 0.378 147 c C 0.044 174.018 174.090 -0.194 0.000 1.047 147 c CA -0.587 55.602 56.329 -0.233 0.000 1.385 147 c CB -1.579 40.811 42.510 -0.199 0.000 1.825 147 c HN 0.876 nan 8.230 nan 0.000 0.508 148 D N 0.043 120.338 120.400 -0.175 0.000 2.540 148 D HA 0.070 4.711 4.640 0.001 0.000 0.229 148 D C 0.162 176.452 176.300 -0.017 0.000 1.250 148 D CA 0.034 53.985 54.000 -0.082 0.000 0.817 148 D CB 0.032 40.812 40.800 -0.034 0.000 1.060 148 D HN 0.571 nan 8.370 nan 0.000 0.508 149 Q N -0.291 119.477 119.800 -0.053 0.000 2.394 149 Q HA 0.485 4.825 4.340 0.001 0.000 0.273 149 Q C -1.298 174.717 176.000 0.025 0.000 1.089 149 Q CA -0.902 54.967 55.803 0.109 0.000 0.812 149 Q CB 2.271 31.129 28.738 0.199 0.000 1.353 149 Q HN 0.068 nan 8.270 nan 0.000 0.438 150 Y N 0.310 120.688 120.300 0.130 0.000 2.496 150 Y HA 0.403 4.954 4.550 0.001 0.000 0.331 150 Y C 0.055 176.045 175.900 0.151 0.000 1.140 150 Y CA -0.999 57.184 58.100 0.138 0.000 1.166 150 Y CB 1.084 39.609 38.460 0.109 0.000 1.249 150 Y HN 0.405 nan 8.280 nan 0.000 0.479 151 I N 1.690 122.437 120.570 0.296 0.000 2.353 151 I HA 0.438 4.609 4.170 0.001 0.000 0.293 151 I C 0.596 176.834 176.117 0.202 0.000 0.992 151 I CA -0.013 61.422 61.300 0.225 0.000 1.268 151 I CB 0.643 38.771 38.000 0.213 0.000 1.387 151 I HN 0.784 nan 8.210 nan 0.000 0.478 152 G N 6.378 115.270 108.800 0.153 0.000 3.247 152 G HA2 0.682 4.643 3.960 0.001 0.000 0.226 152 G HA3 0.682 4.643 3.960 0.001 0.000 0.226 152 G C -0.924 174.038 174.900 0.104 0.000 1.220 152 G CA -0.357 44.820 45.100 0.129 0.000 0.875 152 G HN 0.284 nan 8.290 nan 0.000 0.606 153 I N 0.551 121.176 120.570 0.093 0.000 2.509 153 I HA 0.400 4.571 4.170 0.001 0.000 0.293 153 I C -1.239 174.946 176.117 0.114 0.000 1.020 153 I CA -0.623 60.725 61.300 0.080 0.000 1.088 153 I CB 1.520 39.548 38.000 0.047 0.000 1.267 153 I HN 0.648 nan 8.210 nan 0.000 0.430 154 H N 5.358 124.433 119.070 0.008 0.000 2.823 154 H HA 0.444 5.001 4.556 0.001 0.000 0.332 154 H C -0.809 174.517 175.328 -0.003 0.000 0.980 154 H CA -0.579 55.470 56.048 0.002 0.000 1.286 154 H CB 1.195 30.959 29.762 0.003 0.000 1.541 154 H HN 0.451 nan 8.280 nan 0.000 0.521 155 R N 3.692 123.920 120.500 -0.453 0.000 2.242 155 R HA 0.141 4.482 4.340 0.001 0.000 0.334 155 R C -0.389 175.618 176.300 -0.488 0.000 1.071 155 R CA -0.563 55.327 56.100 -0.349 0.000 0.922 155 R CB 0.093 30.268 30.300 -0.209 0.000 1.023 155 R HN 0.776 nan 8.270 nan 0.000 0.458 156 D N 2.070 122.300 120.400 -0.283 0.000 2.371 156 D HA -0.057 4.583 4.640 0.001 0.000 0.242 156 D C 0.733 176.968 176.300 -0.108 0.000 1.218 156 D CA -0.541 53.355 54.000 -0.172 0.000 0.945 156 D CB 0.607 41.386 40.800 -0.035 0.000 1.137 156 D HN 0.516 nan 8.370 nan 0.000 0.464 157 R N 0.077 120.547 120.500 -0.051 0.000 2.397 157 R HA -0.112 4.229 4.340 0.001 0.000 0.213 157 R C 0.181 176.461 176.300 -0.032 0.000 1.102 157 R CA 1.196 57.276 56.100 -0.034 0.000 1.040 157 R CB -0.890 29.405 30.300 -0.008 0.000 0.844 157 R HN 0.471 nan 8.270 nan 0.000 0.478 158 N N -0.471 118.207 118.700 -0.037 0.000 2.205 158 N HA 0.131 4.871 4.740 0.001 0.000 0.201 158 N C 0.446 175.935 175.510 -0.036 0.000 1.128 158 N CA 0.175 53.208 53.050 -0.030 0.000 0.867 158 N CB 1.229 39.702 38.487 -0.022 0.000 0.996 158 N HN 0.453 nan 8.380 nan 0.000 0.503 159 G N 1.044 109.812 108.800 -0.052 0.000 2.194 159 G HA2 -0.233 3.727 3.960 0.001 0.000 0.236 159 G HA3 -0.233 3.727 3.960 0.001 0.000 0.236 159 G C -0.171 174.699 174.900 -0.051 0.000 0.987 159 G CA -0.565 44.504 45.100 -0.052 0.000 0.635 159 G HN 0.224 nan 8.290 nan 0.000 0.520 160 N N 0.730 119.401 118.700 -0.049 0.000 2.454 160 N HA 0.252 4.992 4.740 0.001 0.000 0.260 160 N C 0.512 175.994 175.510 -0.048 0.000 1.218 160 N CA 0.321 53.347 53.050 -0.039 0.000 0.904 160 N CB 0.418 38.886 38.487 -0.032 0.000 1.065 160 N HN 0.323 nan 8.380 nan 0.000 0.462 161 R N 2.334 122.816 120.500 -0.030 0.000 2.870 161 R HA 0.158 4.499 4.340 0.001 0.000 0.254 161 R C 0.052 176.347 176.300 -0.009 0.000 1.392 161 R CA -0.281 55.804 56.100 -0.024 0.000 1.322 161 R CB 0.192 30.489 30.300 -0.003 0.000 1.205 161 R HN 0.255 nan 8.270 nan 0.000 0.597 162 R N 1.738 122.234 120.500 -0.005 0.000 2.442 162 R HA 0.088 4.428 4.340 0.001 0.000 0.291 162 R C -0.403 175.912 176.300 0.025 0.000 1.069 162 R CA -0.518 55.588 56.100 0.010 0.000 1.022 162 R CB 0.502 30.829 30.300 0.045 0.000 0.976 162 R HN 0.101 nan 8.270 nan 0.000 0.443 163 L N 4.330 125.544 121.223 -0.014 0.000 2.313 163 L HA 0.229 4.569 4.340 0.001 0.000 0.282 163 L C 0.083 176.959 176.870 0.009 0.000 1.092 163 L CA 0.189 55.026 54.840 -0.006 0.000 0.831 163 L CB 1.127 43.142 42.059 -0.074 0.000 1.159 163 L HN 0.443 nan 8.230 nan 0.000 0.442 164 V N 1.423 121.364 119.914 0.044 0.000 3.181 164 V HA 0.637 4.758 4.120 0.001 0.000 0.308 164 V C -0.178 175.945 176.094 0.049 0.000 1.214 164 V CA -1.113 61.203 62.300 0.028 0.000 1.053 164 V CB 1.833 33.668 31.823 0.020 0.000 1.069 164 V HN 0.195 nan 8.190 nan 0.000 0.441 165 V N 1.598 121.523 119.914 0.018 0.000 2.763 165 V HA 0.413 4.533 4.120 0.001 0.000 0.306 165 V C 0.697 176.841 176.094 0.083 0.000 1.059 165 V CA 1.235 63.576 62.300 0.067 0.000 1.138 165 V CB 0.971 32.821 31.823 0.044 0.000 0.940 165 V HN 1.199 nan 8.190 nan 0.000 0.489 166 T N 2.480 117.113 114.554 0.131 0.000 2.916 166 T HA 0.400 4.750 4.350 0.001 0.000 0.292 166 T C 0.484 175.256 174.700 0.121 0.000 1.055 166 T CA -0.391 61.776 62.100 0.113 0.000 1.009 166 T CB 2.024 70.962 68.868 0.116 0.000 1.118 166 T HN 0.901 nan 8.240 nan 0.000 0.497 167 E N 0.544 120.791 120.200 0.079 0.000 2.332 167 E HA 0.116 4.467 4.350 0.001 0.000 0.202 167 E C 1.071 177.694 176.600 0.039 0.000 0.877 167 E CA -0.002 56.439 56.400 0.068 0.000 0.979 167 E CB 0.382 30.110 29.700 0.047 0.000 0.969 167 E HN 0.540 nan 8.360 nan 0.000 0.495 168 E N 0.825 121.043 120.200 0.030 0.000 2.066 168 E HA 0.073 4.423 4.350 0.001 0.000 0.207 168 E C 0.031 176.630 176.600 -0.003 0.000 0.937 168 E CA 0.492 56.898 56.400 0.010 0.000 0.906 168 E CB -0.252 29.457 29.700 0.015 0.000 0.986 168 E HN 0.029 nan 8.360 nan 0.000 0.490 169 N N 3.034 121.743 118.700 0.016 0.000 2.645 169 N HA 0.189 4.929 4.740 0.001 0.000 0.233 169 N C -2.461 173.075 175.510 0.043 0.000 1.058 169 N CA -0.891 52.169 53.050 0.015 0.000 0.942 169 N CB 1.043 39.540 38.487 0.017 0.000 1.210 169 N HN 0.063 nan 8.380 nan 0.000 0.512 170 P HA 0.051 nan 4.420 nan 0.000 0.272 170 P C -0.454 176.925 177.300 0.132 0.000 1.223 170 P CA -0.538 62.622 63.100 0.099 0.000 0.784 170 P CB 0.706 32.435 31.700 0.049 0.000 0.923 171 L N -0.664 120.664 121.223 0.175 0.000 2.456 171 L HA 0.548 4.888 4.340 0.001 0.000 0.257 171 L C 0.134 177.137 176.870 0.222 0.000 1.162 171 L CA 0.026 54.979 54.840 0.189 0.000 0.808 171 L CB -0.069 42.102 42.059 0.188 0.000 1.136 171 L HN 0.318 nan 8.230 nan 0.000 0.466 172 E N 2.031 122.368 120.200 0.229 0.000 2.260 172 E HA 0.660 5.010 4.350 0.001 0.000 0.266 172 E C -1.341 175.410 176.600 0.251 0.000 0.887 172 E CA -0.488 56.054 56.400 0.237 0.000 0.777 172 E CB 2.162 31.992 29.700 0.218 0.000 1.205 172 E HN 0.523 nan 8.360 nan 0.000 0.414 173 L N 1.906 123.291 121.223 0.270 0.000 2.323 173 L HA 0.688 5.028 4.340 0.001 0.000 0.265 173 L C -0.415 176.589 176.870 0.223 0.000 1.012 173 L CA -1.394 53.605 54.840 0.266 0.000 0.820 173 L CB 1.943 44.196 42.059 0.324 0.000 1.334 173 L HN 0.345 nan 8.230 nan 0.000 0.427 174 V N -0.006 120.027 119.914 0.199 0.000 2.680 174 V HA 0.587 4.708 4.120 0.001 0.000 0.309 174 V C -0.700 175.487 176.094 0.156 0.000 1.052 174 V CA -0.738 61.663 62.300 0.170 0.000 0.908 174 V CB 1.858 33.778 31.823 0.162 0.000 1.001 174 V HN 0.560 nan 8.190 nan 0.000 0.431 175 L N 5.031 126.311 121.223 0.094 0.000 2.277 175 L HA 0.543 4.884 4.340 0.001 0.000 0.284 175 L C -0.595 176.409 176.870 0.224 0.000 1.028 175 L CA -0.490 54.387 54.840 0.062 0.000 0.835 175 L CB 1.363 43.262 42.059 -0.267 0.000 1.215 175 L HN 0.590 nan 8.230 nan 0.000 0.425 176 L N 4.278 125.694 121.223 0.322 0.000 2.272 176 L HA 0.392 4.732 4.340 0.001 0.000 0.289 176 L C 0.156 177.208 176.870 0.303 0.000 1.032 176 L CA -0.450 54.582 54.840 0.320 0.000 0.810 176 L CB 1.066 43.319 42.059 0.323 0.000 1.205 176 L HN 0.375 nan 8.230 nan 0.000 0.422 177 K N 4.374 124.879 120.400 0.175 0.000 2.448 177 K HA 0.493 4.813 4.320 0.001 0.000 0.278 177 K C -0.394 176.057 176.600 -0.248 0.000 1.009 177 K CA 0.564 56.690 56.287 -0.269 0.000 0.995 177 K CB 0.649 33.029 32.500 -0.201 0.000 0.917 177 K HN 0.744 nan 8.250 nan 0.000 0.481 178 A N 4.400 126.914 122.820 -0.510 0.000 2.304 178 A HA 0.337 4.658 4.320 0.001 0.000 0.271 178 A C -0.506 176.935 177.584 -0.237 0.000 1.091 178 A CA -0.679 51.073 52.037 -0.474 0.000 0.812 178 A CB 0.172 18.787 19.000 -0.641 0.000 1.056 178 A HN 0.751 nan 8.150 nan 0.000 0.489 179 K N 0.695 121.028 120.400 -0.112 0.000 2.580 179 K HA 0.257 4.577 4.320 0.001 0.000 0.278 179 K C 0.286 176.844 176.600 -0.071 0.000 0.960 179 K CA 0.722 56.983 56.287 -0.043 0.000 0.988 179 K CB -0.014 32.493 32.500 0.012 0.000 0.887 179 K HN 0.878 nan 8.250 nan 0.000 0.509 180 S N 0.000 115.673 115.700 -0.044 0.000 2.498 180 S HA 0.000 4.470 4.470 0.001 0.000 0.327 180 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 180 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517