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 1gn2_1_G DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GCGWAALGWD TLGNKLLIFQ VYDHQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.472 177.584 -0.186 0.000 1.274 2 A CA 0.000 51.973 52.037 -0.106 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 E N -0.620 119.501 120.200 -0.133 0.000 2.455 3 E HA 0.197 4.548 4.350 0.001 0.000 0.259 3 E C -1.003 175.497 176.600 -0.167 0.000 1.245 3 E CA 0.608 56.926 56.400 -0.138 0.000 1.013 3 E CB 0.185 29.865 29.700 -0.033 0.000 0.978 3 E HN 0.464 nan 8.360 nan 0.000 0.479 4 Y N -0.079 120.240 120.300 0.032 0.000 2.320 4 Y HA 0.235 4.786 4.550 0.001 0.000 0.324 4 Y C 0.630 176.523 175.900 -0.012 0.000 1.190 4 Y CA -0.311 57.825 58.100 0.060 0.000 1.215 4 Y CB 1.653 40.138 38.460 0.041 0.000 1.221 4 Y HN 0.381 nan 8.280 nan 0.000 0.486 5 T N 0.602 115.271 114.554 0.192 0.000 2.909 5 T HA 0.387 4.737 4.350 0.001 0.000 0.299 5 T C -1.281 173.434 174.700 0.024 0.000 1.073 5 T CA -1.044 61.087 62.100 0.052 0.000 0.999 5 T CB 1.388 70.285 68.868 0.050 0.000 1.098 5 T HN 0.419 nan 8.240 nan 0.000 0.477 6 L N 4.766 125.933 121.223 -0.092 0.000 2.456 6 L HA 0.387 4.728 4.340 0.001 0.000 0.277 6 L C -1.799 175.017 176.870 -0.089 0.000 1.124 6 L CA -1.436 53.279 54.840 -0.208 0.000 0.880 6 L CB -0.369 41.524 42.059 -0.276 0.000 1.192 6 L HN 0.571 nan 8.230 nan 0.000 0.463 7 P HA 0.137 nan 4.420 nan 0.000 0.273 7 P C -1.052 176.267 177.300 0.033 0.000 1.250 7 P CA -0.377 62.753 63.100 0.050 0.000 0.793 7 P CB 0.787 32.571 31.700 0.139 0.000 1.011 8 D N 0.187 120.559 120.400 -0.046 0.000 2.175 8 D HA 0.330 4.971 4.640 0.001 0.000 0.248 8 D C 0.319 176.416 176.300 -0.338 0.000 1.047 8 D CA -0.357 53.547 54.000 -0.160 0.000 0.883 8 D CB 1.254 41.966 40.800 -0.146 0.000 1.180 8 D HN 0.234 nan 8.370 nan 0.000 0.438 9 L N 1.323 122.168 121.223 -0.629 0.000 2.436 9 L HA 0.112 4.452 4.340 0.001 0.000 0.265 9 L C 1.010 177.448 176.870 -0.720 0.000 1.168 9 L CA -0.334 53.971 54.840 -0.891 0.000 0.815 9 L CB 0.461 41.759 42.059 -1.269 0.000 1.109 9 L HN 0.215 nan 8.230 nan 0.000 0.462 10 D N 1.189 121.079 120.400 -0.849 0.000 2.325 10 D HA 0.087 4.728 4.640 0.001 0.000 0.234 10 D C -0.275 175.858 176.300 -0.278 0.000 1.122 10 D CA 0.425 54.165 54.000 -0.434 0.000 0.850 10 D CB 0.151 40.837 40.800 -0.190 0.000 0.921 10 D HN 0.361 nan 8.370 nan 0.000 0.513 11 W N -0.916 120.311 121.300 -0.122 0.000 2.961 11 W HA 0.371 5.032 4.660 0.001 0.000 0.368 11 W C -0.876 175.530 176.519 -0.188 0.000 1.213 11 W CA -0.880 56.398 57.345 -0.111 0.000 1.173 11 W CB 0.006 29.436 29.460 -0.051 0.000 1.487 11 W HN -0.349 nan 8.180 nan 0.000 0.585 12 D N -0.372 120.175 120.400 0.246 0.000 2.264 12 D HA 0.218 4.858 4.640 0.001 0.000 0.249 12 D C 0.883 177.323 176.300 0.234 0.000 1.070 12 D CA -0.185 53.843 54.000 0.046 0.000 0.912 12 D CB 0.928 41.758 40.800 0.051 0.000 1.193 12 D HN 0.201 nan 8.370 nan 0.000 0.427 13 Y N 1.601 122.001 120.300 0.167 0.000 2.139 13 Y HA -0.108 4.442 4.550 0.001 0.000 0.282 13 Y C 2.426 178.452 175.900 0.210 0.000 1.179 13 Y CA 1.632 59.856 58.100 0.208 0.000 1.161 13 Y CB -0.908 37.627 38.460 0.124 0.000 0.970 13 Y HN 0.588 nan 8.280 nan 0.000 0.511 14 G N -1.111 107.866 108.800 0.294 0.000 2.572 14 G HA2 -0.010 3.951 3.960 0.001 0.000 0.216 14 G HA3 -0.010 3.951 3.960 0.001 0.000 0.216 14 G C 1.876 176.848 174.900 0.120 0.000 1.133 14 G CA 0.564 45.778 45.100 0.189 0.000 0.791 14 G HN 0.475 nan 8.290 nan 0.000 0.538 15 A N 0.538 123.419 122.820 0.101 0.000 2.148 15 A HA -0.001 4.320 4.320 0.001 0.000 0.222 15 A C 2.090 179.620 177.584 -0.090 0.000 1.161 15 A CA 1.056 53.091 52.037 -0.004 0.000 0.662 15 A CB -0.255 18.729 19.000 -0.026 0.000 0.799 15 A HN 0.413 nan 8.150 nan 0.000 0.466 16 L N -0.299 120.887 121.223 -0.063 0.000 2.607 16 L HA 0.112 4.452 4.340 0.001 0.000 0.228 16 L C 0.226 177.156 176.870 0.100 0.000 1.123 16 L CA -0.401 54.416 54.840 -0.037 0.000 0.890 16 L CB -0.134 41.868 42.059 -0.095 0.000 1.103 16 L HN 0.331 nan 8.230 nan 0.000 0.468 17 E N 1.666 121.912 120.200 0.077 0.000 2.398 17 E HA 0.013 4.363 4.350 0.001 0.000 0.263 17 E C -1.507 175.084 176.600 -0.015 0.000 1.046 17 E CA -1.234 55.195 56.400 0.049 0.000 0.908 17 E CB 0.475 30.200 29.700 0.042 0.000 0.963 17 E HN -0.003 nan 8.360 nan 0.000 0.431 18 P HA -0.013 nan 4.420 nan 0.000 0.240 18 P C 0.469 177.689 177.300 -0.133 0.000 1.190 18 P CA 0.841 63.838 63.100 -0.173 0.000 0.781 18 P CB 0.148 31.708 31.700 -0.233 0.000 0.931 19 H N 0.224 119.372 119.070 0.129 0.000 2.353 19 H HA 0.016 4.572 4.556 0.001 0.000 0.298 19 H C 0.763 176.289 175.328 0.331 0.000 1.103 19 H CA 0.948 57.119 56.048 0.205 0.000 1.293 19 H CB -0.416 29.412 29.762 0.110 0.000 1.372 19 H HN 0.155 nan 8.280 nan 0.000 0.501 20 I N 0.570 121.360 120.570 0.366 0.000 2.529 20 I HA 0.087 4.257 4.170 0.001 0.000 0.284 20 I C -0.272 176.024 176.117 0.299 0.000 1.088 20 I CA -0.836 60.719 61.300 0.426 0.000 1.062 20 I CB 1.864 40.157 38.000 0.489 0.000 1.218 20 I HN 0.119 nan 8.210 nan 0.000 0.442 21 S N 3.842 119.696 115.700 0.258 0.000 2.558 21 S HA 0.071 4.541 4.470 0.001 0.000 0.287 21 S C 1.419 176.148 174.600 0.215 0.000 1.321 21 S CA 0.499 58.809 58.200 0.184 0.000 1.048 21 S CB 1.375 64.656 63.200 0.134 0.000 0.844 21 S HN 0.843 nan 8.310 nan 0.000 0.512 22 G N 1.469 110.377 108.800 0.181 0.000 2.408 22 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 22 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 22 G C 1.301 176.294 174.900 0.155 0.000 1.150 22 G CA 0.813 46.039 45.100 0.210 0.000 0.776 22 G HN 0.842 nan 8.290 nan 0.000 0.542 23 Q N -0.282 119.591 119.800 0.121 0.000 2.152 23 Q HA -0.117 4.224 4.340 0.001 0.000 0.206 23 Q C 2.535 178.595 176.000 0.100 0.000 0.985 23 Q CA 1.139 56.992 55.803 0.083 0.000 0.863 23 Q CB -0.179 28.605 28.738 0.077 0.000 0.904 23 Q HN 0.586 nan 8.270 nan 0.000 0.422 24 I N 0.825 121.495 120.570 0.167 0.000 2.090 24 I HA -0.316 3.855 4.170 0.001 0.000 0.236 24 I C 1.937 178.245 176.117 0.319 0.000 1.064 24 I CA 1.033 62.470 61.300 0.229 0.000 1.324 24 I CB -0.404 37.761 38.000 0.275 0.000 1.044 24 I HN 0.218 nan 8.210 nan 0.000 0.399 25 N N 0.562 119.494 118.700 0.387 0.000 2.184 25 N HA -0.272 4.468 4.740 0.001 0.000 0.190 25 N C 1.689 177.197 175.510 -0.004 0.000 1.011 25 N CA 1.443 54.777 53.050 0.473 0.000 0.867 25 N CB -0.354 38.450 38.487 0.529 0.000 0.993 25 N HN 0.488 nan 8.380 nan 0.000 0.433 26 E N 0.467 120.464 120.200 -0.339 0.000 2.028 26 E HA -0.069 4.281 4.350 0.001 0.000 0.190 26 E C 1.928 178.386 176.600 -0.237 0.000 0.984 26 E CA 0.604 56.539 56.400 -0.775 0.000 0.800 26 E CB -0.026 29.318 29.700 -0.594 0.000 0.758 26 E HN 0.253 nan 8.360 nan 0.000 0.448 27 L N -0.026 121.188 121.223 -0.016 0.000 2.141 27 L HA -0.127 4.213 4.340 0.001 0.000 0.209 27 L C 2.638 179.628 176.870 0.200 0.000 1.094 27 L CA 1.139 56.004 54.840 0.042 0.000 0.763 27 L CB -0.540 41.557 42.059 0.063 0.000 0.908 27 L HN 0.321 nan 8.230 nan 0.000 0.437 28 H N -1.139 118.094 119.070 0.272 0.000 2.321 28 H HA -0.231 4.326 4.556 0.001 0.000 0.300 28 H C 2.392 178.052 175.328 0.553 0.000 1.087 28 H CA 1.804 58.138 56.048 0.476 0.000 1.319 28 H CB 0.219 30.388 29.762 0.678 0.000 1.379 28 H HN 0.373 nan 8.280 nan 0.000 0.501 29 H N -0.133 119.198 119.070 0.434 0.000 2.294 29 H HA -0.094 4.463 4.556 0.001 0.000 0.306 29 H C 2.516 177.904 175.328 0.099 0.000 1.065 29 H CA 1.682 57.875 56.048 0.240 0.000 1.343 29 H CB -0.051 29.585 29.762 -0.211 0.000 1.396 29 H HN 0.423 nan 8.280 nan 0.000 0.506 30 S N -0.081 115.630 115.700 0.018 0.000 2.447 30 S HA -0.021 4.449 4.470 0.001 0.000 0.233 30 S C 1.670 176.207 174.600 -0.105 0.000 1.006 30 S CA 0.626 58.792 58.200 -0.057 0.000 0.957 30 S CB 0.177 63.400 63.200 0.038 0.000 0.773 30 S HN 0.308 nan 8.310 nan 0.000 0.507 31 K N 0.033 120.362 120.400 -0.119 0.000 2.354 31 K HA 0.242 4.562 4.320 0.001 0.000 0.210 31 K C 2.042 178.460 176.600 -0.302 0.000 1.184 31 K CA 0.549 56.689 56.287 -0.244 0.000 0.880 31 K CB -0.842 31.440 32.500 -0.362 0.000 1.328 31 K HN 0.380 nan 8.250 nan 0.000 0.466 32 H N 0.858 119.852 119.070 -0.127 0.000 2.256 32 H HA -0.115 4.442 4.556 0.001 0.000 0.299 32 H C 2.204 177.354 175.328 -0.296 0.000 1.071 32 H CA 1.835 57.721 56.048 -0.270 0.000 1.280 32 H CB -0.492 29.100 29.762 -0.285 0.000 1.370 32 H HN 0.418 nan 8.280 nan 0.000 0.490 33 H N 0.375 119.382 119.070 -0.105 0.000 2.387 33 H HA -0.063 4.493 4.556 0.001 0.000 0.299 33 H C 2.247 177.506 175.328 -0.115 0.000 1.090 33 H CA 0.902 56.905 56.048 -0.074 0.000 1.332 33 H CB 0.201 30.014 29.762 0.085 0.000 1.386 33 H HN 0.361 nan 8.280 nan 0.000 0.516 34 A N -0.336 122.454 122.820 -0.050 0.000 1.940 34 A HA -0.190 4.130 4.320 0.001 0.000 0.219 34 A C 2.420 179.930 177.584 -0.123 0.000 1.176 34 A CA 2.033 53.989 52.037 -0.136 0.000 0.631 34 A CB -0.940 17.960 19.000 -0.166 0.000 0.814 34 A HN 0.494 nan 8.150 nan 0.000 0.446 35 T N -1.300 113.141 114.554 -0.187 0.000 2.788 35 T HA -0.121 4.229 4.350 0.001 0.000 0.268 35 T C 1.675 176.239 174.700 -0.227 0.000 1.044 35 T CA 1.693 63.651 62.100 -0.238 0.000 1.139 35 T CB -0.391 68.274 68.868 -0.338 0.000 0.867 35 T HN 0.567 nan 8.240 nan 0.000 0.454 36 Y N 0.791 121.033 120.300 -0.095 0.000 2.220 36 Y HA -0.018 4.533 4.550 0.001 0.000 0.291 36 Y C 2.545 178.350 175.900 -0.158 0.000 1.129 36 Y CA -0.127 57.886 58.100 -0.145 0.000 1.161 36 Y CB -0.992 37.341 38.460 -0.211 0.000 0.997 36 Y HN -0.007 nan 8.280 nan 0.000 0.522 37 V N 0.459 120.356 119.914 -0.028 0.000 2.343 37 V HA -0.315 3.806 4.120 0.001 0.000 0.247 37 V C 2.365 178.408 176.094 -0.085 0.000 1.051 37 V CA 2.271 64.441 62.300 -0.216 0.000 1.036 37 V CB -0.599 31.056 31.823 -0.280 0.000 0.654 37 V HN 0.313 nan 8.190 nan 0.000 0.451 38 K N 1.180 121.547 120.400 -0.056 0.000 2.057 38 K HA -0.063 4.257 4.320 0.001 0.000 0.206 38 K C 2.054 178.662 176.600 0.014 0.000 1.050 38 K CA 1.941 58.216 56.287 -0.020 0.000 0.935 38 K CB -0.981 31.499 32.500 -0.034 0.000 0.715 38 K HN 0.340 nan 8.250 nan 0.000 0.439 39 G N 0.028 108.837 108.800 0.015 0.000 2.422 39 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 39 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 39 G C 1.641 176.582 174.900 0.068 0.000 1.146 39 G CA 0.888 46.022 45.100 0.057 0.000 0.769 39 G HN 0.469 nan 8.290 nan 0.000 0.547 40 A N 1.212 124.050 122.820 0.029 0.000 1.898 40 A HA -0.066 4.254 4.320 0.001 0.000 0.216 40 A C 2.307 179.984 177.584 0.155 0.000 1.181 40 A CA 1.788 53.830 52.037 0.009 0.000 0.620 40 A CB -0.398 18.456 19.000 -0.243 0.000 0.819 40 A HN 0.337 nan 8.150 nan 0.000 0.442 41 N N 0.556 119.361 118.700 0.176 0.000 2.106 41 N HA -0.126 4.615 4.740 0.001 0.000 0.188 41 N C 1.155 176.737 175.510 0.121 0.000 1.029 41 N CA 1.544 54.709 53.050 0.192 0.000 0.848 41 N CB -0.512 38.055 38.487 0.134 0.000 1.007 41 N HN 0.405 nan 8.380 nan 0.000 0.423 42 D N 1.040 121.493 120.400 0.088 0.000 2.123 42 D HA -0.084 4.556 4.640 0.001 0.000 0.196 42 D C 1.829 178.181 176.300 0.085 0.000 0.992 42 D CA 1.159 55.203 54.000 0.073 0.000 0.833 42 D CB -0.343 40.493 40.800 0.061 0.000 0.954 42 D HN 0.232 nan 8.370 nan 0.000 0.455 43 A N 0.504 123.384 122.820 0.101 0.000 1.908 43 A HA -0.159 4.161 4.320 0.001 0.000 0.218 43 A C 2.549 180.198 177.584 0.109 0.000 1.181 43 A CA 1.387 53.488 52.037 0.106 0.000 0.627 43 A CB -0.810 18.259 19.000 0.115 0.000 0.818 43 A HN 0.158 nan 8.150 nan 0.000 0.445 44 V N -0.218 119.774 119.914 0.130 0.000 2.343 44 V HA -0.259 3.861 4.120 0.001 0.000 0.247 44 V C 3.046 179.193 176.094 0.089 0.000 1.051 44 V CA 2.008 64.382 62.300 0.125 0.000 1.036 44 V CB -1.181 30.737 31.823 0.158 0.000 0.654 44 V HN 0.633 nan 8.190 nan 0.000 0.451 45 A N -0.762 122.105 122.820 0.079 0.000 1.898 45 A HA -0.178 4.143 4.320 0.001 0.000 0.216 45 A C 2.281 179.899 177.584 0.057 0.000 1.181 45 A CA 1.465 53.537 52.037 0.058 0.000 0.620 45 A CB -0.433 18.596 19.000 0.048 0.000 0.819 45 A HN 0.364 nan 8.150 nan 0.000 0.442 46 K N -0.272 120.166 120.400 0.064 0.000 2.152 46 K HA -0.095 4.225 4.320 0.001 0.000 0.206 46 K C 1.830 178.473 176.600 0.071 0.000 1.048 46 K CA 1.121 57.444 56.287 0.061 0.000 0.933 46 K CB -0.567 31.972 32.500 0.066 0.000 0.721 46 K HN 0.557 nan 8.250 nan 0.000 0.447 47 L N 0.324 121.599 121.223 0.086 0.000 2.056 47 L HA -0.177 4.163 4.340 0.001 0.000 0.207 47 L C 2.413 179.340 176.870 0.095 0.000 1.078 47 L CA 1.218 56.124 54.840 0.109 0.000 0.749 47 L CB -0.270 41.853 42.059 0.107 0.000 0.901 47 L HN 0.173 nan 8.230 nan 0.000 0.433 48 E N -0.022 120.218 120.200 0.068 0.000 2.038 48 E HA -0.299 4.052 4.350 0.001 0.000 0.195 48 E C 2.120 178.738 176.600 0.030 0.000 1.000 48 E CA 1.573 58.001 56.400 0.048 0.000 0.803 48 E CB -0.019 29.703 29.700 0.037 0.000 0.750 48 E HN 0.385 nan 8.360 nan 0.000 0.448 49 E N -0.101 120.115 120.200 0.027 0.000 2.118 49 E HA -0.244 4.107 4.350 0.001 0.000 0.195 49 E C 1.866 178.459 176.600 -0.012 0.000 0.992 49 E CA 1.093 57.498 56.400 0.009 0.000 0.804 49 E CB -0.110 29.598 29.700 0.013 0.000 0.741 49 E HN 0.281 nan 8.360 nan 0.000 0.458 50 A N 1.110 123.928 122.820 -0.002 0.000 1.930 50 A HA -0.099 4.222 4.320 0.001 0.000 0.217 50 A C 2.195 179.658 177.584 -0.201 0.000 1.175 50 A CA 1.114 53.107 52.037 -0.073 0.000 0.627 50 A CB -0.347 18.670 19.000 0.028 0.000 0.815 50 A HN 0.162 nan 8.150 nan 0.000 0.443 51 R N -0.696 119.769 120.500 -0.059 0.000 2.092 51 R HA -0.036 4.305 4.340 0.001 0.000 0.231 51 R C 2.473 178.740 176.300 -0.054 0.000 1.119 51 R CA 1.103 57.181 56.100 -0.037 0.000 0.970 51 R CB -0.325 30.020 30.300 0.074 0.000 0.864 51 R HN 0.516 nan 8.270 nan 0.000 0.440 52 A N 1.562 124.360 122.820 -0.036 0.000 1.873 52 A HA -0.142 4.179 4.320 0.001 0.000 0.215 52 A C 1.713 179.270 177.584 -0.046 0.000 1.186 52 A CA 1.236 53.256 52.037 -0.028 0.000 0.616 52 A CB -0.183 18.809 19.000 -0.014 0.000 0.823 52 A HN 0.175 nan 8.150 nan 0.000 0.442 53 K N -0.108 120.254 120.400 -0.063 0.000 2.504 53 K HA -0.010 4.311 4.320 0.001 0.000 0.195 53 K C -0.497 176.050 176.600 -0.090 0.000 1.036 53 K CA 0.743 56.991 56.287 -0.064 0.000 0.984 53 K CB -0.132 32.334 32.500 -0.056 0.000 0.788 53 K HN 0.623 nan 8.250 nan 0.000 0.488 54 E N 1.512 121.630 120.200 -0.137 0.000 2.271 54 E HA -0.193 4.157 4.350 0.001 0.000 0.223 54 E C -0.743 175.753 176.600 -0.173 0.000 1.223 54 E CA 0.545 56.853 56.400 -0.153 0.000 0.704 54 E CB -1.151 28.508 29.700 -0.068 0.000 1.194 54 E HN 0.289 nan 8.360 nan 0.000 0.375 55 D N -0.246 119.990 120.400 -0.273 0.000 2.363 55 D HA 0.134 4.774 4.640 0.001 0.000 0.258 55 D C -0.493 175.676 176.300 -0.218 0.000 1.259 55 D CA -0.532 53.361 54.000 -0.178 0.000 0.921 55 D CB 0.506 41.252 40.800 -0.091 0.000 1.201 55 D HN 0.145 nan 8.370 nan 0.000 0.524 56 H N 1.673 120.751 119.070 0.013 0.000 2.640 56 H HA 0.149 4.706 4.556 0.001 0.000 0.312 56 H C 1.502 176.838 175.328 0.014 0.000 1.110 56 H CA 0.285 56.342 56.048 0.015 0.000 1.098 56 H CB 0.184 29.955 29.762 0.015 0.000 1.485 56 H HN 0.399 nan 8.280 nan 0.000 0.526 57 S N -0.411 115.342 115.700 0.089 0.000 2.402 57 S HA -0.058 4.413 4.470 0.001 0.000 0.229 57 S C 1.829 176.468 174.600 0.066 0.000 1.021 57 S CA 0.638 58.877 58.200 0.065 0.000 0.974 57 S CB 0.140 63.362 63.200 0.035 0.000 0.800 57 S HN 0.346 nan 8.310 nan 0.000 0.484 58 A N 0.389 123.254 122.820 0.076 0.000 2.684 58 A HA 0.562 4.883 4.320 0.001 0.000 0.288 58 A C 1.293 178.923 177.584 0.078 0.000 1.337 58 A CA -0.486 51.590 52.037 0.065 0.000 0.946 58 A CB -0.692 18.341 19.000 0.055 0.000 1.093 58 A HN 0.403 nan 8.150 nan 0.000 0.543 59 I N -0.547 120.077 120.570 0.089 0.000 2.151 59 I HA -0.284 3.886 4.170 0.001 0.000 0.243 59 I C 2.109 178.246 176.117 0.033 0.000 1.080 59 I CA 1.714 63.049 61.300 0.058 0.000 1.339 59 I CB -0.081 37.919 38.000 0.000 0.000 1.039 59 I HN 0.494 nan 8.210 nan 0.000 0.409 60 L N -0.556 120.683 121.223 0.028 0.000 2.042 60 L HA -0.220 4.120 4.340 0.001 0.000 0.210 60 L C 2.300 179.189 176.870 0.031 0.000 1.076 60 L CA 1.855 56.708 54.840 0.022 0.000 0.749 60 L CB -0.447 41.621 42.059 0.015 0.000 0.893 60 L HN 0.434 nan 8.230 nan 0.000 0.432 61 L N -0.775 120.472 121.223 0.039 0.000 2.095 61 L HA -0.125 4.216 4.340 0.001 0.000 0.204 61 L C 1.941 178.849 176.870 0.063 0.000 1.080 61 L CA 1.823 56.690 54.840 0.046 0.000 0.759 61 L CB -0.731 41.353 42.059 0.043 0.000 0.914 61 L HN 0.287 nan 8.230 nan 0.000 0.439 62 N N -0.768 117.972 118.700 0.066 0.000 2.188 62 N HA -0.160 4.580 4.740 0.001 0.000 0.184 62 N C 1.489 177.045 175.510 0.077 0.000 1.018 62 N CA 1.105 54.202 53.050 0.078 0.000 0.858 62 N CB 0.022 38.561 38.487 0.088 0.000 0.989 62 N HN 0.376 nan 8.380 nan 0.000 0.426 63 E N 0.955 121.190 120.200 0.059 0.000 2.208 63 E HA -0.149 4.202 4.350 0.001 0.000 0.193 63 E C 1.727 178.369 176.600 0.071 0.000 0.988 63 E CA 0.784 57.216 56.400 0.053 0.000 0.828 63 E CB 0.049 29.764 29.700 0.026 0.000 0.763 63 E HN 0.367 nan 8.360 nan 0.000 0.478 64 K N 0.761 121.205 120.400 0.073 0.000 2.228 64 K HA -0.021 4.300 4.320 0.001 0.000 0.202 64 K C 1.710 178.403 176.600 0.155 0.000 1.051 64 K CA 0.804 57.147 56.287 0.092 0.000 0.960 64 K CB 0.172 32.705 32.500 0.055 0.000 0.743 64 K HN -0.126 nan 8.250 nan 0.000 0.458 65 N N 0.823 119.612 118.700 0.149 0.000 2.216 65 N HA -0.113 4.627 4.740 0.001 0.000 0.183 65 N C 1.594 177.226 175.510 0.203 0.000 1.017 65 N CA 0.874 54.046 53.050 0.204 0.000 0.861 65 N CB -0.158 38.419 38.487 0.151 0.000 0.986 65 N HN 0.200 nan 8.380 nan 0.000 0.428 66 L N 0.916 122.226 121.223 0.145 0.000 2.017 66 L HA -0.004 4.336 4.340 0.001 0.000 0.208 66 L C 2.004 178.938 176.870 0.106 0.000 1.073 66 L CA 1.707 56.616 54.840 0.115 0.000 0.745 66 L CB -0.809 41.310 42.059 0.099 0.000 0.894 66 L HN 0.096 nan 8.230 nan 0.000 0.432 67 A N -0.983 121.914 122.820 0.129 0.000 1.873 67 A HA -0.200 4.121 4.320 0.001 0.000 0.215 67 A C 2.225 179.922 177.584 0.189 0.000 1.186 67 A CA 1.663 53.777 52.037 0.127 0.000 0.616 67 A CB -1.127 17.944 19.000 0.118 0.000 0.823 67 A HN 0.540 nan 8.150 nan 0.000 0.442 68 F N 1.781 121.794 119.950 0.106 0.000 2.051 68 F HA -0.167 4.360 4.527 0.001 0.000 0.296 68 F C 2.108 178.011 175.800 0.172 0.000 1.122 68 F CA 2.046 60.151 58.000 0.175 0.000 1.201 68 F CB -0.436 38.686 39.000 0.203 0.000 0.978 68 F HN 0.231 nan 8.300 nan 0.000 0.472 69 N N 0.562 119.281 118.700 0.032 0.000 2.188 69 N HA -0.143 4.598 4.740 0.001 0.000 0.184 69 N C 1.915 177.334 175.510 -0.152 0.000 1.018 69 N CA 1.261 54.270 53.050 -0.069 0.000 0.858 69 N CB -0.570 37.970 38.487 0.087 0.000 0.989 69 N HN 0.310 nan 8.380 nan 0.000 0.426 70 L N 1.475 122.626 121.223 -0.120 0.000 2.141 70 L HA 0.073 4.414 4.340 0.001 0.000 0.209 70 L C 2.122 178.848 176.870 -0.239 0.000 1.094 70 L CA 1.094 55.808 54.840 -0.210 0.000 0.763 70 L CB -0.798 41.167 42.059 -0.156 0.000 0.908 70 L HN 0.050 nan 8.230 nan 0.000 0.437 71 A N -0.745 121.939 122.820 -0.226 0.000 1.968 71 A HA 0.056 4.377 4.320 0.001 0.000 0.217 71 A C 2.294 179.488 177.584 -0.650 0.000 1.169 71 A CA 1.176 53.037 52.037 -0.292 0.000 0.638 71 A CB -1.278 17.678 19.000 -0.073 0.000 0.812 71 A HN 0.484 nan 8.150 nan 0.000 0.446 72 G N -1.394 106.830 108.800 -0.961 0.000 2.403 72 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 72 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 72 G C 1.530 175.902 174.900 -0.880 0.000 1.154 72 G CA 1.259 45.302 45.100 -1.761 0.000 0.784 72 G HN 0.656 nan 8.290 nan 0.000 0.538 73 H N 0.805 119.499 119.070 -0.626 0.000 2.293 73 H HA -0.025 4.532 4.556 0.001 0.000 0.300 73 H C 2.584 177.760 175.328 -0.254 0.000 1.082 73 H CA 1.519 57.386 56.048 -0.302 0.000 1.308 73 H CB -0.540 29.106 29.762 -0.194 0.000 1.375 73 H HN 0.078 nan 8.280 nan 0.000 0.495 74 V N 1.348 121.014 119.914 -0.414 0.000 2.392 74 V HA -0.295 3.826 4.120 0.001 0.000 0.249 74 V C 2.181 178.021 176.094 -0.422 0.000 1.059 74 V CA 2.061 64.111 62.300 -0.417 0.000 1.051 74 V CB -0.499 31.119 31.823 -0.342 0.000 0.658 74 V HN 0.515 nan 8.190 nan 0.000 0.455 75 N N -0.155 118.190 118.700 -0.590 0.000 2.080 75 N HA -0.140 4.601 4.740 0.001 0.000 0.189 75 N C 1.779 176.920 175.510 -0.615 0.000 1.036 75 N CA 1.673 54.220 53.050 -0.838 0.000 0.846 75 N CB -0.567 37.064 38.487 -1.427 0.000 1.015 75 N HN 0.605 nan 8.380 nan 0.000 0.423 76 H N -0.035 118.733 119.070 -0.503 0.000 2.423 76 H HA 0.062 4.619 4.556 0.001 0.000 0.297 76 H C 1.887 177.152 175.328 -0.106 0.000 1.075 76 H CA 1.416 57.211 56.048 -0.422 0.000 1.342 76 H CB -0.413 28.840 29.762 -0.848 0.000 1.395 76 H HN 0.149 nan 8.280 nan 0.000 0.530 77 T N 0.461 115.109 114.554 0.156 0.000 2.665 77 T HA -0.140 4.210 4.350 0.001 0.000 0.268 77 T C 2.038 176.859 174.700 0.200 0.000 1.035 77 T CA 1.458 63.748 62.100 0.317 0.000 1.151 77 T CB -0.198 68.710 68.868 0.067 0.000 0.862 77 T HN 0.300 nan 8.240 nan 0.000 0.438 78 I N -0.102 120.494 120.570 0.043 0.000 2.617 78 I HA -0.064 4.107 4.170 0.001 0.000 0.256 78 I C 2.402 178.605 176.117 0.143 0.000 1.167 78 I CA 0.688 62.022 61.300 0.055 0.000 1.469 78 I CB -0.319 37.654 38.000 -0.044 0.000 1.098 78 I HN 0.495 nan 8.210 nan 0.000 0.436 79 W N 1.737 122.961 121.300 -0.127 0.000 2.381 79 W HA -0.214 4.447 4.660 0.001 0.000 0.301 79 W C 1.908 178.462 176.519 0.058 0.000 1.205 79 W CA 1.184 58.480 57.345 -0.082 0.000 1.285 79 W CB -0.646 28.670 29.460 -0.240 0.000 1.133 79 W HN 0.153 nan 8.180 nan 0.000 0.521 80 W N 1.277 122.728 121.300 0.252 0.000 2.342 80 W HA -0.171 4.490 4.660 0.001 0.000 0.297 80 W C 2.448 179.021 176.519 0.090 0.000 1.213 80 W CA 0.986 58.386 57.345 0.092 0.000 1.251 80 W CB -0.517 28.984 29.460 0.068 0.000 1.136 80 W HN -0.266 nan 8.180 nan 0.000 0.526 81 K N 0.189 120.757 120.400 0.280 0.000 2.167 81 K HA -0.028 4.293 4.320 0.001 0.000 0.203 81 K C 1.154 177.838 176.600 0.139 0.000 1.052 81 K CA 0.947 57.348 56.287 0.191 0.000 0.956 81 K CB -0.685 31.898 32.500 0.137 0.000 0.735 81 K HN 0.390 nan 8.250 nan 0.000 0.451 82 N N 0.612 119.366 118.700 0.091 0.000 2.550 82 N HA -0.005 4.735 4.740 0.001 0.000 0.186 82 N C 0.012 175.463 175.510 -0.097 0.000 1.110 82 N CA 0.047 53.097 53.050 0.000 0.000 0.912 82 N CB 0.120 38.648 38.487 0.068 0.000 0.968 82 N HN 0.030 nan 8.380 nan 0.000 0.448 83 L N -0.322 120.897 121.223 -0.007 0.000 2.331 83 L HA 0.507 4.847 4.340 0.001 0.000 0.275 83 L C -0.144 176.735 176.870 0.014 0.000 1.022 83 L CA -0.602 54.185 54.840 -0.088 0.000 0.812 83 L CB 1.940 43.941 42.059 -0.096 0.000 1.257 83 L HN -0.184 nan 8.230 nan 0.000 0.435 84 S N 1.090 116.636 115.700 -0.257 0.000 2.560 84 S HA 0.376 4.847 4.470 0.001 0.000 0.283 84 S C -2.422 171.966 174.600 -0.353 0.000 1.141 84 S CA -0.790 57.234 58.200 -0.294 0.000 0.902 84 S CB 1.773 64.936 63.200 -0.062 0.000 1.104 84 S HN 0.322 nan 8.310 nan 0.000 0.454 85 P HA 0.047 nan 4.420 nan 0.000 0.222 85 P C 0.463 177.680 177.300 -0.137 0.000 1.147 85 P CA 0.937 63.878 63.100 -0.266 0.000 0.790 85 P CB 0.015 31.575 31.700 -0.233 0.000 0.780 86 N N -0.724 117.914 118.700 -0.103 0.000 2.251 86 N HA 0.122 4.863 4.740 0.001 0.000 0.217 86 N C 1.016 176.502 175.510 -0.039 0.000 1.124 86 N CA 0.168 53.189 53.050 -0.049 0.000 0.843 86 N CB 0.469 38.947 38.487 -0.016 0.000 1.024 86 N HN 0.111 nan 8.380 nan 0.000 0.501 87 G N -0.882 107.872 108.800 -0.077 0.000 2.574 87 G HA2 0.615 4.575 3.960 0.001 0.000 0.248 87 G HA3 0.615 4.575 3.960 0.001 0.000 0.248 87 G C 0.327 175.216 174.900 -0.019 0.000 1.422 87 G CA 0.145 45.220 45.100 -0.042 0.000 1.051 87 G HN 0.315 nan 8.290 nan 0.000 0.560 88 G N -1.683 107.148 108.800 0.052 0.000 2.610 88 G HA2 0.348 4.309 3.960 0.001 0.000 0.304 88 G HA3 0.348 4.309 3.960 0.001 0.000 0.304 88 G C -0.274 174.735 174.900 0.183 0.000 1.309 88 G CA 0.606 45.767 45.100 0.101 0.000 0.906 88 G HN 1.581 nan 8.290 nan 0.000 0.521 89 D N -1.406 119.052 120.400 0.098 0.000 3.781 89 D HA -0.077 4.563 4.640 0.001 0.000 0.210 89 D C 0.410 176.575 176.300 -0.224 0.000 1.402 89 D CA 1.496 55.469 54.000 -0.045 0.000 1.110 89 D CB -0.703 40.058 40.800 -0.065 0.000 0.665 89 D HN 0.803 nan 8.370 nan 0.000 0.807 90 K N 0.172 120.252 120.400 -0.534 0.000 2.395 90 K HA 0.647 4.967 4.320 0.001 0.000 0.245 90 K C -2.648 173.172 176.600 -1.301 0.000 1.017 90 K CA -1.632 53.954 56.287 -1.168 0.000 0.852 90 K CB 1.568 33.398 32.500 -1.117 0.000 1.311 90 K HN 0.186 nan 8.250 nan 0.000 0.452 91 P HA 0.110 nan 4.420 nan 0.000 0.272 91 P C -0.566 176.376 177.300 -0.596 0.000 1.240 91 P CA -0.131 62.296 63.100 -1.121 0.000 0.791 91 P CB 0.564 31.647 31.700 -1.028 0.000 0.978 92 T N -0.776 113.580 114.554 -0.330 0.000 2.903 92 T HA 0.590 4.940 4.350 0.001 0.000 0.299 92 T C 0.059 174.679 174.700 -0.134 0.000 1.093 92 T CA 0.611 62.580 62.100 -0.218 0.000 1.002 92 T CB 1.341 70.121 68.868 -0.147 0.000 1.127 92 T HN 0.809 nan 8.240 nan 0.000 0.488 93 G N 2.330 111.064 108.800 -0.110 0.000 2.547 93 G HA2 -0.243 3.718 3.960 0.001 0.000 0.271 93 G HA3 -0.243 3.718 3.960 0.001 0.000 0.271 93 G C 0.863 175.731 174.900 -0.055 0.000 1.209 93 G CA 0.628 45.690 45.100 -0.065 0.000 0.959 93 G HN 0.653 nan 8.290 nan 0.000 0.563 94 E N -0.552 119.644 120.200 -0.006 0.000 2.086 94 E HA -0.182 4.169 4.350 0.001 0.000 0.200 94 E C 2.692 179.291 176.600 -0.002 0.000 1.012 94 E CA 1.861 58.285 56.400 0.041 0.000 0.812 94 E CB -0.292 29.468 29.700 0.100 0.000 0.743 94 E HN 0.475 nan 8.360 nan 0.000 0.453 95 L N 0.688 121.881 121.223 -0.050 0.000 2.046 95 L HA -0.120 4.221 4.340 0.001 0.000 0.208 95 L C 2.218 178.930 176.870 -0.264 0.000 1.077 95 L CA 2.237 56.917 54.840 -0.266 0.000 0.747 95 L CB -0.909 41.072 42.059 -0.131 0.000 0.896 95 L HN 0.056 nan 8.230 nan 0.000 0.432 96 A N -0.714 121.977 122.820 -0.215 0.000 1.898 96 A HA -0.053 4.267 4.320 0.001 0.000 0.216 96 A C 2.417 179.916 177.584 -0.143 0.000 1.181 96 A CA 1.680 53.579 52.037 -0.230 0.000 0.620 96 A CB -1.085 17.754 19.000 -0.269 0.000 0.819 96 A HN 0.549 nan 8.150 nan 0.000 0.442 97 A N -0.251 122.507 122.820 -0.104 0.000 1.969 97 A HA 0.238 4.559 4.320 0.001 0.000 0.218 97 A C 2.438 179.996 177.584 -0.043 0.000 1.169 97 A CA 1.803 53.806 52.037 -0.056 0.000 0.635 97 A CB -0.849 18.132 19.000 -0.032 0.000 0.810 97 A HN 0.936 nan 8.150 nan 0.000 0.445 98 A N 0.284 123.056 122.820 -0.082 0.000 1.845 98 A HA -0.108 4.213 4.320 0.001 0.000 0.215 98 A C 2.106 179.662 177.584 -0.047 0.000 1.195 98 A CA 1.532 53.524 52.037 -0.076 0.000 0.616 98 A CB -0.694 18.146 19.000 -0.267 0.000 0.832 98 A HN 0.458 nan 8.150 nan 0.000 0.443 99 I N -0.231 120.290 120.570 -0.081 0.000 2.194 99 I HA -0.346 3.825 4.170 0.001 0.000 0.246 99 I C 2.890 179.092 176.117 0.143 0.000 1.093 99 I CA 1.284 62.611 61.300 0.045 0.000 1.355 99 I CB -0.239 37.683 38.000 -0.129 0.000 1.046 99 I HN 0.397 nan 8.210 nan 0.000 0.413 100 A N -0.460 122.394 122.820 0.057 0.000 2.014 100 A HA -0.242 4.079 4.320 0.001 0.000 0.218 100 A C 2.132 179.749 177.584 0.055 0.000 1.163 100 A CA 1.697 53.780 52.037 0.077 0.000 0.652 100 A CB -0.504 18.515 19.000 0.032 0.000 0.808 100 A HN 0.529 nan 8.150 nan 0.000 0.449 101 D N -0.102 120.311 120.400 0.022 0.000 2.234 101 D HA 0.049 4.690 4.640 0.001 0.000 0.205 101 D C 1.778 178.056 176.300 -0.037 0.000 0.962 101 D CA 1.115 55.117 54.000 0.003 0.000 0.855 101 D CB 0.084 40.889 40.800 0.009 0.000 0.951 101 D HN 0.342 nan 8.370 nan 0.000 0.500 102 A N -0.654 122.111 122.820 -0.092 0.000 2.044 102 A HA 0.117 4.437 4.320 0.001 0.000 0.213 102 A C 0.992 178.257 177.584 -0.532 0.000 1.169 102 A CA 0.181 52.024 52.037 -0.323 0.000 0.724 102 A CB -0.165 18.574 19.000 -0.435 0.000 0.840 102 A HN 0.202 nan 8.150 nan 0.000 0.463 103 F N -1.123 118.875 119.950 0.079 0.000 2.735 103 F HA 0.418 4.945 4.527 0.001 0.000 0.308 103 F C 1.724 177.566 175.800 0.070 0.000 1.112 103 F CA 0.194 58.256 58.000 0.104 0.000 1.235 103 F CB 0.601 39.724 39.000 0.205 0.000 1.027 103 F HN 0.321 nan 8.300 nan 0.000 0.528 104 G N 0.820 109.707 108.800 0.145 0.000 2.609 104 G HA2 -0.293 3.667 3.960 0.001 0.000 0.235 104 G HA3 -0.293 3.667 3.960 0.001 0.000 0.235 104 G C 0.365 175.324 174.900 0.099 0.000 1.177 104 G CA 0.459 45.618 45.100 0.099 0.000 0.707 104 G HN 0.925 nan 8.290 nan 0.000 0.513 105 S N -1.683 114.102 115.700 0.141 0.000 2.578 105 S HA 0.568 5.039 4.470 0.001 0.000 0.272 105 S C 0.195 174.887 174.600 0.153 0.000 1.145 105 S CA 0.444 58.713 58.200 0.115 0.000 0.835 105 S CB 0.812 64.056 63.200 0.073 0.000 1.104 105 S HN 1.376 nan 8.310 nan 0.000 0.458 106 F N 1.741 121.680 119.950 -0.019 0.000 2.202 106 F HA -0.011 4.516 4.527 0.001 0.000 0.301 106 F C 1.703 177.504 175.800 0.002 0.000 1.082 106 F CA 1.997 59.970 58.000 -0.046 0.000 1.313 106 F CB -0.163 38.727 39.000 -0.182 0.000 1.024 106 F HN 0.743 nan 8.300 nan 0.000 0.495 107 D N 0.322 120.711 120.400 -0.018 0.000 2.144 107 D HA -0.133 4.508 4.640 0.001 0.000 0.200 107 D C 2.097 178.296 176.300 -0.169 0.000 0.978 107 D CA 1.095 55.005 54.000 -0.149 0.000 0.833 107 D CB -0.055 40.717 40.800 -0.047 0.000 0.961 107 D HN 0.367 nan 8.370 nan 0.000 0.470 108 K N -0.250 120.122 120.400 -0.048 0.000 2.155 108 K HA -0.081 4.239 4.320 0.001 0.000 0.203 108 K C 1.994 178.579 176.600 -0.024 0.000 1.052 108 K CA 0.324 56.607 56.287 -0.007 0.000 0.948 108 K CB -0.125 32.418 32.500 0.071 0.000 0.728 108 K HN 0.120 nan 8.250 nan 0.000 0.448 109 F N 2.074 121.896 119.950 -0.213 0.000 2.102 109 F HA -0.152 4.376 4.527 0.001 0.000 0.298 109 F C 2.266 177.827 175.800 -0.398 0.000 1.105 109 F CA 1.371 59.099 58.000 -0.453 0.000 1.239 109 F CB -0.229 38.439 39.000 -0.554 0.000 0.991 109 F HN -0.216 nan 8.300 nan 0.000 0.474 110 R N 0.553 120.613 120.500 -0.734 0.000 2.152 110 R HA -0.067 4.274 4.340 0.001 0.000 0.232 110 R C 2.144 178.195 176.300 -0.414 0.000 1.117 110 R CA 1.212 56.782 56.100 -0.883 0.000 0.981 110 R CB -0.552 29.037 30.300 -1.185 0.000 0.870 110 R HN 0.430 nan 8.270 nan 0.000 0.451 111 A N 0.220 122.878 122.820 -0.270 0.000 1.930 111 A HA -0.145 4.176 4.320 0.001 0.000 0.215 111 A C 2.051 179.621 177.584 -0.023 0.000 1.176 111 A CA 1.086 53.066 52.037 -0.093 0.000 0.632 111 A CB -0.437 18.522 19.000 -0.068 0.000 0.819 111 A HN 0.541 nan 8.150 nan 0.000 0.445 112 Q N -1.408 118.334 119.800 -0.097 0.000 2.016 112 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 112 Q C 1.881 177.846 176.000 -0.059 0.000 0.978 112 Q CA 1.754 57.518 55.803 -0.064 0.000 0.833 112 Q CB -0.299 28.407 28.738 -0.053 0.000 0.895 112 Q HN 0.596 nan 8.270 nan 0.000 0.427 113 F N 0.930 120.686 119.950 -0.324 0.000 2.154 113 F HA -0.294 4.233 4.527 0.001 0.000 0.301 113 F C 2.409 178.196 175.800 -0.023 0.000 1.087 113 F CA 2.143 60.007 58.000 -0.226 0.000 1.274 113 F CB -0.284 38.472 39.000 -0.406 0.000 1.009 113 F HN 0.329 nan 8.300 nan 0.000 0.485 114 H N -0.325 118.850 119.070 0.174 0.000 2.353 114 H HA -0.120 4.437 4.556 0.001 0.000 0.300 114 H C 2.188 177.518 175.328 0.003 0.000 1.090 114 H CA 1.191 57.326 56.048 0.144 0.000 1.327 114 H CB -0.088 29.772 29.762 0.165 0.000 1.383 114 H HN 0.368 nan 8.280 nan 0.000 0.508 115 A N 1.259 124.049 122.820 -0.051 0.000 1.877 115 A HA -0.102 4.219 4.320 0.001 0.000 0.216 115 A C 2.689 180.183 177.584 -0.149 0.000 1.186 115 A CA 1.723 53.691 52.037 -0.116 0.000 0.620 115 A CB -1.094 17.884 19.000 -0.036 0.000 0.822 115 A HN 0.564 nan 8.150 nan 0.000 0.443 116 A N -0.395 122.336 122.820 -0.149 0.000 1.933 116 A HA 0.160 4.480 4.320 0.001 0.000 0.218 116 A C 2.418 179.888 177.584 -0.190 0.000 1.175 116 A CA 2.127 54.068 52.037 -0.160 0.000 0.628 116 A CB -0.796 18.076 19.000 -0.214 0.000 0.814 116 A HN 1.045 nan 8.150 nan 0.000 0.444 117 A N -0.640 122.020 122.820 -0.267 0.000 1.975 117 A HA 0.049 4.369 4.320 0.001 0.000 0.215 117 A C 2.235 179.696 177.584 -0.206 0.000 1.170 117 A CA 1.906 53.799 52.037 -0.240 0.000 0.656 117 A CB -0.954 17.877 19.000 -0.281 0.000 0.821 117 A HN 0.699 nan 8.150 nan 0.000 0.449 118 T N -2.722 111.673 114.554 -0.265 0.000 3.113 118 T HA -0.008 4.342 4.350 0.001 0.000 0.256 118 T C 1.245 175.847 174.700 -0.163 0.000 1.131 118 T CA 1.465 63.416 62.100 -0.248 0.000 1.074 118 T CB -0.556 68.093 68.868 -0.366 0.000 0.944 118 T HN 0.501 nan 8.240 nan 0.000 0.516 119 T N -0.622 113.855 114.554 -0.129 0.000 3.092 119 T HA 0.399 4.750 4.350 0.001 0.000 0.258 119 T C 0.435 175.089 174.700 -0.075 0.000 1.031 119 T CA -0.481 61.565 62.100 -0.090 0.000 0.925 119 T CB -0.438 68.389 68.868 -0.068 0.000 1.036 119 T HN 0.171 nan 8.240 nan 0.000 0.544 120 V N 2.424 122.294 119.914 -0.073 0.000 2.788 120 V HA 0.051 4.172 4.120 0.001 0.000 0.307 120 V C 0.510 176.522 176.094 -0.135 0.000 1.069 120 V CA 0.224 62.482 62.300 -0.070 0.000 1.173 120 V CB 0.349 32.148 31.823 -0.039 0.000 0.925 120 V HN 0.554 nan 8.190 nan 0.000 0.492 121 Q N 3.660 123.331 119.800 -0.216 0.000 2.673 121 Q HA 0.526 4.866 4.340 0.001 0.000 0.224 121 Q C 0.724 176.569 176.000 -0.259 0.000 1.226 121 Q CA 0.483 56.150 55.803 -0.227 0.000 1.019 121 Q CB 0.906 29.501 28.738 -0.238 0.000 1.312 121 Q HN 1.106 nan 8.270 nan 0.000 0.566 122 G N 0.196 108.860 108.800 -0.227 0.000 2.395 122 G HA2 -0.185 3.776 3.960 0.001 0.000 0.201 122 G HA3 -0.185 3.776 3.960 0.001 0.000 0.201 122 G C -0.841 173.849 174.900 -0.351 0.000 1.206 122 G CA -0.752 44.179 45.100 -0.281 0.000 1.210 122 G HN 0.530 nan 8.290 nan 0.000 0.557 123 C N 1.072 120.063 119.300 -0.515 0.000 2.376 123 C HA 1.013 5.474 4.460 0.001 0.000 0.335 123 C C 1.018 175.724 174.990 -0.474 0.000 1.229 123 C CA 0.735 59.268 59.018 -0.808 0.000 1.867 123 C CB 0.353 27.034 27.740 -1.765 0.000 2.319 123 C HN 2.073 nan 8.230 nan 0.000 0.515 124 G N 0.748 109.430 108.800 -0.197 0.000 2.428 124 G HA2 0.642 4.603 3.960 0.001 0.000 0.305 124 G HA3 0.642 4.603 3.960 0.001 0.000 0.305 124 G C -2.438 172.611 174.900 0.248 0.000 1.260 124 G CA -0.468 44.798 45.100 0.276 0.000 0.853 124 G HN 0.608 nan 8.290 nan 0.000 0.480 125 W N -1.022 120.352 121.300 0.125 0.000 3.038 125 W HA 0.771 5.431 4.660 0.001 0.000 0.347 125 W C -0.111 176.353 176.519 -0.092 0.000 1.219 125 W CA -0.330 57.011 57.345 -0.007 0.000 1.142 125 W CB 1.970 31.416 29.460 -0.023 0.000 1.484 125 W HN 0.911 nan 8.180 nan 0.000 0.586 126 A N 1.076 123.935 122.820 0.064 0.000 2.331 126 A HA 0.968 5.289 4.320 0.001 0.000 0.320 126 A C -1.106 176.387 177.584 -0.151 0.000 1.138 126 A CA -0.515 51.337 52.037 -0.309 0.000 0.790 126 A CB 0.826 19.308 19.000 -0.863 0.000 1.206 126 A HN 1.028 nan 8.150 nan 0.000 0.470 127 A N 1.715 124.521 122.820 -0.024 0.000 2.486 127 A HA 0.688 5.009 4.320 0.001 0.000 0.300 127 A C -1.239 176.588 177.584 0.405 0.000 1.048 127 A CA -0.474 51.699 52.037 0.226 0.000 0.696 127 A CB 1.255 20.306 19.000 0.085 0.000 1.278 127 A HN 1.762 nan 8.150 nan 0.000 0.405 128 L N 1.905 123.457 121.223 0.549 0.000 2.295 128 L HA 0.865 5.206 4.340 0.001 0.000 0.285 128 L C 0.259 177.399 176.870 0.450 0.000 1.035 128 L CA 0.516 55.694 54.840 0.564 0.000 0.806 128 L CB 1.464 43.902 42.059 0.631 0.000 1.214 128 L HN 0.984 nan 8.230 nan 0.000 0.426 129 G N 3.570 112.661 108.800 0.486 0.000 2.725 129 G HA2 0.308 4.268 3.960 0.001 0.000 0.288 129 G HA3 0.308 4.268 3.960 0.001 0.000 0.288 129 G C -2.310 172.898 174.900 0.513 0.000 1.399 129 G CA -0.627 44.743 45.100 0.451 0.000 0.859 129 G HN 0.730 nan 8.290 nan 0.000 0.479 130 W N 1.889 123.342 121.300 0.256 0.000 2.429 130 W HA 0.509 5.170 4.660 0.001 0.000 0.314 130 W C -1.482 175.154 176.519 0.195 0.000 1.062 130 W CA -0.607 56.876 57.345 0.229 0.000 1.211 130 W CB 1.817 31.401 29.460 0.207 0.000 1.305 130 W HN 0.518 nan 8.180 nan 0.000 0.476 131 D N 3.459 123.564 120.400 -0.491 0.000 2.313 131 D HA 0.101 4.741 4.640 0.001 0.000 0.239 131 D C 1.345 177.229 176.300 -0.694 0.000 1.142 131 D CA 0.054 53.825 54.000 -0.382 0.000 0.847 131 D CB 1.660 42.336 40.800 -0.206 0.000 1.082 131 D HN 0.347 nan 8.370 nan 0.000 0.480 132 T N 1.713 116.075 114.554 -0.319 0.000 2.985 132 T HA -0.125 4.226 4.350 0.001 0.000 0.266 132 T C 1.744 176.377 174.700 -0.111 0.000 1.076 132 T CA 0.093 62.097 62.100 -0.160 0.000 1.135 132 T CB -0.155 68.751 68.868 0.064 0.000 0.890 132 T HN 0.333 nan 8.240 nan 0.000 0.480 133 L N 2.303 123.464 121.223 -0.104 0.000 2.017 133 L HA 0.312 4.652 4.340 0.001 0.000 0.208 133 L C 2.341 179.161 176.870 -0.083 0.000 1.073 133 L CA 2.100 56.903 54.840 -0.062 0.000 0.745 133 L CB -1.149 40.886 42.059 -0.041 0.000 0.894 133 L HN 0.416 nan 8.230 nan 0.000 0.432 134 G N -1.833 106.881 108.800 -0.144 0.000 3.126 134 G HA2 0.019 3.980 3.960 0.001 0.000 0.224 134 G HA3 0.019 3.980 3.960 0.001 0.000 0.224 134 G C 0.154 174.924 174.900 -0.218 0.000 1.142 134 G CA 0.179 45.195 45.100 -0.139 0.000 0.759 134 G HN 0.610 nan 8.290 nan 0.000 0.550 135 N N 0.269 118.728 118.700 -0.401 0.000 2.671 135 N HA -0.164 4.577 4.740 0.001 0.000 0.261 135 N C -0.690 174.377 175.510 -0.738 0.000 1.053 135 N CA 0.773 53.435 53.050 -0.647 0.000 0.732 135 N CB -0.640 37.863 38.487 0.026 0.000 0.887 135 N HN 0.462 nan 8.380 nan 0.000 0.546 136 K N 0.355 120.176 120.400 -0.966 0.000 2.477 136 K HA 0.503 4.823 4.320 0.001 0.000 0.255 136 K C -0.737 175.710 176.600 -0.254 0.000 0.952 136 K CA -0.897 55.141 56.287 -0.415 0.000 0.826 136 K CB 2.236 34.602 32.500 -0.224 0.000 1.331 136 K HN -0.027 nan 8.250 nan 0.000 0.437 137 L N 3.445 124.725 121.223 0.096 0.000 2.276 137 L HA 0.482 4.823 4.340 0.001 0.000 0.286 137 L C -0.907 176.048 176.870 0.142 0.000 1.061 137 L CA -0.563 54.459 54.840 0.304 0.000 0.807 137 L CB 0.505 42.761 42.059 0.327 0.000 1.177 137 L HN 0.443 nan 8.230 nan 0.000 0.429 138 L N 4.548 125.911 121.223 0.233 0.000 2.415 138 L HA 0.555 4.896 4.340 0.001 0.000 0.256 138 L C -0.767 176.141 176.870 0.063 0.000 1.010 138 L CA -0.565 54.310 54.840 0.059 0.000 0.826 138 L CB 2.925 44.794 42.059 -0.317 0.000 1.405 138 L HN 0.422 nan 8.230 nan 0.000 0.410 139 I N 1.076 121.640 120.570 -0.010 0.000 2.377 139 I HA 0.437 4.608 4.170 0.001 0.000 0.293 139 I C -1.033 174.907 176.117 -0.295 0.000 0.987 139 I CA -0.194 61.117 61.300 0.018 0.000 1.185 139 I CB 1.294 39.359 38.000 0.108 0.000 1.341 139 I HN 0.266 nan 8.210 nan 0.000 0.455 140 F N 3.264 123.268 119.950 0.090 0.000 2.579 140 F HA 0.440 4.967 4.527 0.001 0.000 0.324 140 F C 0.164 175.964 175.800 0.000 0.000 1.058 140 F CA -0.687 57.346 58.000 0.055 0.000 0.944 140 F CB 1.487 40.537 39.000 0.083 0.000 1.245 140 F HN 0.320 nan 8.300 nan 0.000 0.477 141 Q N 2.193 122.118 119.800 0.207 0.000 2.462 141 Q HA 0.461 4.802 4.340 0.001 0.000 0.247 141 Q C -1.529 174.526 176.000 0.091 0.000 1.044 141 Q CA -0.485 55.393 55.803 0.125 0.000 0.803 141 Q CB 1.298 30.114 28.738 0.130 0.000 1.190 141 Q HN 0.563 nan 8.270 nan 0.000 0.507 142 V N 4.806 124.829 119.914 0.182 0.000 2.555 142 V HA 0.090 4.211 4.120 0.001 0.000 0.286 142 V C -0.486 175.799 176.094 0.317 0.000 1.044 142 V CA -0.044 62.386 62.300 0.216 0.000 1.026 142 V CB -0.016 31.989 31.823 0.304 0.000 0.981 142 V HN 0.540 nan 8.190 nan 0.000 0.480 143 Y N 3.298 123.726 120.300 0.213 0.000 2.342 143 Y HA 0.456 5.007 4.550 0.001 0.000 0.334 143 Y C 0.791 176.829 175.900 0.229 0.000 1.067 143 Y CA -1.414 56.770 58.100 0.139 0.000 1.128 143 Y CB 0.551 39.037 38.460 0.043 0.000 1.200 143 Y HN 0.818 nan 8.280 nan 0.000 0.464 144 D N 0.094 120.721 120.400 0.378 0.000 4.230 144 D HA -0.321 4.320 4.640 0.001 0.000 0.138 144 D C 0.708 177.481 176.300 0.787 0.000 0.772 144 D CA 2.145 56.429 54.000 0.474 0.000 1.136 144 D CB -0.604 40.413 40.800 0.362 0.000 0.547 144 D HN 0.767 nan 8.370 nan 0.000 0.537 145 H N -0.419 119.016 119.070 0.609 0.000 3.580 145 H HA 0.135 4.692 4.556 0.001 0.000 0.245 145 H C 0.880 176.336 175.328 0.213 0.000 1.015 145 H CA 0.936 57.186 56.048 0.337 0.000 1.113 145 H CB 0.358 30.216 29.762 0.160 0.000 1.469 145 H HN 0.382 nan 8.280 nan 0.000 0.554 146 Q N 1.169 121.221 119.800 0.421 0.000 2.182 146 Q HA 0.278 4.618 4.340 0.001 0.000 0.270 146 Q C -0.687 175.312 176.000 -0.002 0.000 0.861 146 Q CA -0.194 55.769 55.803 0.266 0.000 1.098 146 Q CB 0.394 29.271 28.738 0.231 0.000 1.188 146 Q HN 0.039 nan 8.270 nan 0.000 0.464 147 T N 1.021 115.553 114.554 -0.036 0.000 2.916 147 T HA 0.419 4.770 4.350 0.001 0.000 0.305 147 T C -0.423 173.974 174.700 -0.506 0.000 1.119 147 T CA -0.449 61.456 62.100 -0.325 0.000 1.008 147 T CB 1.175 70.012 68.868 -0.053 0.000 1.129 147 T HN 0.252 nan 8.240 nan 0.000 0.480 148 N N 0.578 118.885 118.700 -0.655 0.000 3.087 148 N HA -0.119 4.622 4.740 0.001 0.000 0.246 148 N C -1.029 174.278 175.510 -0.339 0.000 1.135 148 N CA 0.849 53.580 53.050 -0.532 0.000 0.733 148 N CB -1.526 36.480 38.487 -0.800 0.000 1.096 148 N HN 0.700 nan 8.380 nan 0.000 0.552 149 F N -2.794 116.997 119.950 -0.265 0.000 2.703 149 F HA 0.758 5.286 4.527 0.001 0.000 0.308 149 F C -2.489 173.098 175.800 -0.357 0.000 1.126 149 F CA -1.778 55.940 58.000 -0.469 0.000 0.959 149 F CB 0.101 38.657 39.000 -0.741 0.000 1.297 149 F HN -0.207 nan 8.300 nan 0.000 0.441 150 P HA 0.405 nan 4.420 nan 0.000 0.274 150 P C -0.702 176.617 177.300 0.032 0.000 1.246 150 P CA -0.505 62.569 63.100 -0.044 0.000 0.795 150 P CB 0.971 32.657 31.700 -0.023 0.000 1.006 151 L N 0.263 121.492 121.223 0.010 0.000 2.452 151 L HA 0.328 4.669 4.340 0.001 0.000 0.267 151 L C 1.631 178.513 176.870 0.020 0.000 1.188 151 L CA 0.776 55.635 54.840 0.030 0.000 0.821 151 L CB -0.316 41.750 42.059 0.011 0.000 1.102 151 L HN 0.852 nan 8.230 nan 0.000 0.470 152 G N 2.516 111.330 108.800 0.022 0.000 2.168 152 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 152 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 152 G C 0.166 175.078 174.900 0.021 0.000 0.997 152 G CA -0.407 44.706 45.100 0.021 0.000 0.708 152 G HN 0.326 nan 8.290 nan 0.000 0.520 153 I N 1.228 121.793 120.570 -0.010 0.000 2.395 153 I HA 0.268 4.439 4.170 0.001 0.000 0.289 153 I C 0.926 177.060 176.117 0.027 0.000 1.023 153 I CA -0.314 60.983 61.300 -0.004 0.000 1.350 153 I CB 1.492 39.413 38.000 -0.131 0.000 1.409 153 I HN -0.080 nan 8.210 nan 0.000 0.507 154 V N 9.304 129.308 119.914 0.150 0.000 2.406 154 V HA 0.249 4.370 4.120 0.001 0.000 0.272 154 V C -2.093 174.092 176.094 0.152 0.000 1.043 154 V CA -1.646 60.745 62.300 0.151 0.000 0.915 154 V CB 0.936 32.904 31.823 0.242 0.000 0.988 154 V HN 0.598 nan 8.190 nan 0.000 0.466 155 P HA 0.318 nan 4.420 nan 0.000 0.281 155 P C 0.103 177.467 177.300 0.107 0.000 1.252 155 P CA -0.095 63.027 63.100 0.035 0.000 0.778 155 P CB 1.521 33.161 31.700 -0.100 0.000 0.895 156 L N 2.081 123.410 121.223 0.177 0.000 2.519 156 L HA 0.347 4.687 4.340 0.001 0.000 0.194 156 L C 0.628 177.600 176.870 0.171 0.000 1.072 156 L CA 0.280 55.236 54.840 0.194 0.000 0.845 156 L CB -0.037 42.184 42.059 0.269 0.000 1.138 156 L HN 0.248 nan 8.230 nan 0.000 0.487 157 L N 0.538 121.896 121.223 0.224 0.000 2.431 157 L HA 0.645 4.985 4.340 0.001 0.000 0.266 157 L C -1.521 175.556 176.870 0.344 0.000 0.978 157 L CA -0.289 54.689 54.840 0.231 0.000 0.822 157 L CB 2.015 44.182 42.059 0.179 0.000 1.310 157 L HN -0.123 nan 8.230 nan 0.000 0.409 158 L N 4.576 126.019 121.223 0.367 0.000 2.371 158 L HA 0.656 4.997 4.340 0.001 0.000 0.262 158 L C -1.579 175.602 176.870 0.518 0.000 1.006 158 L CA -1.010 54.084 54.840 0.425 0.000 0.818 158 L CB 2.262 44.447 42.059 0.210 0.000 1.354 158 L HN 0.566 nan 8.230 nan 0.000 0.415 159 L N 1.644 123.083 121.223 0.359 0.000 2.406 159 L HA 0.444 4.785 4.340 0.001 0.000 0.270 159 L C -0.751 175.950 176.870 -0.281 0.000 0.982 159 L CA -0.213 54.560 54.840 -0.113 0.000 0.843 159 L CB 1.313 43.038 42.059 -0.557 0.000 1.225 159 L HN 0.433 nan 8.230 nan 0.000 0.412 160 D N 5.391 125.185 120.400 -1.010 0.000 2.363 160 D HA 0.078 4.719 4.640 0.001 0.000 0.263 160 D C 0.622 176.471 176.300 -0.751 0.000 1.258 160 D CA 0.056 53.006 54.000 -1.750 0.000 0.907 160 D CB 0.792 40.250 40.800 -2.236 0.000 1.107 160 D HN 0.519 nan 8.370 nan 0.000 0.495 161 M N 2.742 122.019 119.600 -0.537 0.000 2.428 161 M HA 0.097 4.577 4.480 0.001 0.000 0.239 161 M C -0.239 176.029 176.300 -0.054 0.000 1.121 161 M CA -0.361 54.851 55.300 -0.146 0.000 1.019 161 M CB -0.612 31.930 32.600 -0.097 0.000 1.485 161 M HN 0.330 nan 8.290 nan 0.000 0.484 162 W N 1.811 122.742 121.300 -0.615 0.000 2.137 162 W HA 0.073 4.734 4.660 0.001 0.000 0.344 162 W C 1.572 177.627 176.519 -0.775 0.000 1.286 162 W CA -0.034 56.910 57.345 -0.669 0.000 1.240 162 W CB 0.274 29.118 29.460 -1.027 0.000 1.141 162 W HN 0.275 nan 8.180 nan 0.000 0.579 163 E N 0.182 120.060 120.200 -0.536 0.000 2.160 163 E HA -0.288 4.062 4.350 0.001 0.000 0.195 163 E C 1.948 178.036 176.600 -0.853 0.000 0.991 163 E CA 1.709 57.583 56.400 -0.877 0.000 0.810 163 E CB -0.284 29.090 29.700 -0.543 0.000 0.742 163 E HN 0.627 nan 8.360 nan 0.000 0.466 164 H N -0.887 117.915 119.070 -0.446 0.000 2.543 164 H HA 0.112 4.669 4.556 0.001 0.000 0.286 164 H C 1.640 176.639 175.328 -0.548 0.000 1.037 164 H CA 0.711 56.500 56.048 -0.432 0.000 1.250 164 H CB 0.036 29.492 29.762 -0.509 0.000 1.373 164 H HN 0.115 nan 8.280 nan 0.000 0.580 165 A N 0.661 123.134 122.820 -0.578 0.000 2.208 165 A HA 0.114 4.435 4.320 0.001 0.000 0.209 165 A C 1.081 178.396 177.584 -0.449 0.000 1.161 165 A CA 0.551 52.290 52.037 -0.497 0.000 0.782 165 A CB -0.533 18.152 19.000 -0.523 0.000 0.816 165 A HN 0.666 nan 8.150 nan 0.000 0.477 166 F N -7.379 112.334 119.950 -0.394 0.000 3.146 166 F HA 0.285 4.812 4.527 0.001 0.000 0.395 166 F C 0.945 176.750 175.800 0.008 0.000 1.103 166 F CA -0.825 57.004 58.000 -0.285 0.000 0.950 166 F CB -0.360 38.162 39.000 -0.796 0.000 1.495 166 F HN -0.050 nan 8.300 nan 0.000 0.521 167 Y N 1.868 121.888 120.300 -0.467 0.000 2.165 167 Y HA -0.136 4.415 4.550 0.001 0.000 0.286 167 Y C 2.165 178.066 175.900 0.003 0.000 1.155 167 Y CA 2.448 60.442 58.100 -0.177 0.000 1.164 167 Y CB -0.219 38.074 38.460 -0.279 0.000 0.978 167 Y HN 0.208 nan 8.280 nan 0.000 0.513 168 L N -0.272 121.018 121.223 0.112 0.000 2.042 168 L HA -0.283 4.057 4.340 0.001 0.000 0.210 168 L C 2.583 179.468 176.870 0.025 0.000 1.076 168 L CA 2.183 57.071 54.840 0.080 0.000 0.749 168 L CB -0.479 41.632 42.059 0.087 0.000 0.893 168 L HN 0.353 nan 8.230 nan 0.000 0.432 169 Q N -1.246 118.582 119.800 0.046 0.000 2.324 169 Q HA -0.107 4.234 4.340 0.001 0.000 0.207 169 Q C 1.695 177.563 176.000 -0.221 0.000 0.928 169 Q CA 0.778 56.528 55.803 -0.089 0.000 0.890 169 Q CB 0.087 28.757 28.738 -0.112 0.000 1.001 169 Q HN 0.489 nan 8.270 nan 0.000 0.517 170 Y N 0.539 120.884 120.300 0.076 0.000 2.462 170 Y HA 0.262 4.813 4.550 0.001 0.000 0.261 170 Y C 0.674 176.531 175.900 -0.072 0.000 1.146 170 Y CA 0.057 58.191 58.100 0.058 0.000 1.283 170 Y CB 0.605 39.150 38.460 0.143 0.000 1.090 170 Y HN 0.063 nan 8.280 nan 0.000 0.526 171 K N 0.121 120.423 120.400 -0.164 0.000 1.844 171 K HA -0.336 3.985 4.320 0.001 0.000 0.160 171 K C 0.924 177.136 176.600 -0.647 0.000 1.448 171 K CA 1.749 57.599 56.287 -0.729 0.000 0.446 171 K CB -1.265 30.994 32.500 -0.402 0.000 0.635 171 K HN 0.450 nan 8.250 nan 0.000 0.848 172 N N 1.072 119.595 118.700 -0.296 0.000 2.467 172 N HA -0.025 4.716 4.740 0.001 0.000 0.184 172 N C 0.382 175.949 175.510 0.095 0.000 1.106 172 N CA 0.963 54.059 53.050 0.077 0.000 0.892 172 N CB 0.228 38.789 38.487 0.124 0.000 0.969 172 N HN 0.171 nan 8.380 nan 0.000 0.454 173 V N 3.004 122.956 119.914 0.063 0.000 2.588 173 V HA -0.048 4.073 4.120 0.001 0.000 0.329 173 V C 2.044 178.111 176.094 -0.046 0.000 1.688 173 V CA 0.086 62.418 62.300 0.053 0.000 1.686 173 V CB -1.102 30.784 31.823 0.104 0.000 1.383 173 V HN 0.429 nan 8.190 nan 0.000 0.492 174 K N -0.353 119.924 120.400 -0.205 0.000 2.286 174 K HA -0.150 4.171 4.320 0.001 0.000 0.203 174 K C 1.540 177.951 176.600 -0.316 0.000 1.045 174 K CA 1.573 57.501 56.287 -0.598 0.000 0.935 174 K CB -0.321 31.755 32.500 -0.706 0.000 0.737 174 K HN 0.434 nan 8.250 nan 0.000 0.460 175 V N 2.325 122.160 119.914 -0.132 0.000 2.515 175 V HA -0.205 3.916 4.120 0.001 0.000 0.250 175 V C 1.686 177.800 176.094 0.034 0.000 1.058 175 V CA 2.057 64.348 62.300 -0.015 0.000 1.064 175 V CB -0.443 31.406 31.823 0.044 0.000 0.675 175 V HN 0.381 nan 8.190 nan 0.000 0.461 176 D N -0.468 119.924 120.400 -0.013 0.000 2.117 176 D HA -0.157 4.484 4.640 0.001 0.000 0.198 176 D C 1.861 178.021 176.300 -0.233 0.000 0.982 176 D CA 1.179 55.184 54.000 0.009 0.000 0.828 176 D CB -0.287 40.638 40.800 0.208 0.000 0.967 176 D HN 0.463 nan 8.370 nan 0.000 0.464 177 F N 1.745 121.219 119.950 -0.792 0.000 2.161 177 F HA -0.139 4.389 4.527 0.001 0.000 0.300 177 F C 2.054 177.637 175.800 -0.362 0.000 1.089 177 F CA 1.521 58.910 58.000 -1.019 0.000 1.282 177 F CB -0.217 38.161 39.000 -1.036 0.000 1.010 177 F HN -0.069 nan 8.300 nan 0.000 0.485 178 A N -0.272 122.336 122.820 -0.353 0.000 2.067 178 A HA -0.124 4.197 4.320 0.001 0.000 0.219 178 A C 2.227 179.808 177.584 -0.004 0.000 1.158 178 A CA 1.509 53.408 52.037 -0.230 0.000 0.661 178 A CB -0.586 18.408 19.000 -0.010 0.000 0.801 178 A HN 0.491 nan 8.150 nan 0.000 0.452 179 K N -0.786 119.636 120.400 0.038 0.000 2.128 179 K HA 0.190 4.511 4.320 0.001 0.000 0.202 179 K C 2.240 178.936 176.600 0.159 0.000 1.050 179 K CA 0.720 57.109 56.287 0.169 0.000 0.966 179 K CB -0.147 32.414 32.500 0.101 0.000 0.759 179 K HN 0.366 nan 8.250 nan 0.000 0.454 180 A N 0.922 123.769 122.820 0.044 0.000 1.978 180 A HA -0.195 4.125 4.320 0.001 0.000 0.220 180 A C 1.905 179.486 177.584 -0.005 0.000 1.170 180 A CA 1.188 53.294 52.037 0.114 0.000 0.636 180 A CB -0.741 18.376 19.000 0.195 0.000 0.810 180 A HN 0.447 nan 8.150 nan 0.000 0.448 181 F N -0.460 119.272 119.950 -0.363 0.000 2.120 181 F HA -0.227 4.300 4.527 0.001 0.000 0.300 181 F C 1.813 177.376 175.800 -0.394 0.000 1.095 181 F CA 1.757 59.468 58.000 -0.481 0.000 1.249 181 F CB -0.618 37.957 39.000 -0.708 0.000 0.995 181 F HN 0.393 nan 8.300 nan 0.000 0.480 182 W N 0.950 122.114 121.300 -0.227 0.000 2.389 182 W HA -0.201 4.460 4.660 0.001 0.000 0.267 182 W C 1.922 178.281 176.519 -0.266 0.000 1.219 182 W CA 0.780 57.970 57.345 -0.258 0.000 1.189 182 W CB -0.655 28.809 29.460 0.007 0.000 1.129 182 W HN 0.046 nan 8.180 nan 0.000 0.581 183 N N -0.155 118.447 118.700 -0.163 0.000 2.416 183 N HA -0.074 4.667 4.740 0.001 0.000 0.177 183 N C 1.540 176.808 175.510 -0.404 0.000 1.036 183 N CA 1.580 54.450 53.050 -0.300 0.000 0.901 183 N CB -0.312 37.778 38.487 -0.661 0.000 0.976 183 N HN 0.240 nan 8.380 nan 0.000 0.444 184 V N -2.339 117.288 119.914 -0.479 0.000 3.427 184 V HA 0.303 4.424 4.120 0.001 0.000 0.305 184 V C 0.622 176.411 176.094 -0.508 0.000 1.412 184 V CA -0.382 61.653 62.300 -0.442 0.000 1.086 184 V CB -0.281 31.319 31.823 -0.373 0.000 0.964 184 V HN -0.259 nan 8.190 nan 0.000 0.439 185 V N 3.074 122.590 119.914 -0.663 0.000 2.655 185 V HA 0.159 4.280 4.120 0.001 0.000 0.300 185 V C 0.713 176.477 176.094 -0.550 0.000 1.044 185 V CA 0.446 62.267 62.300 -0.798 0.000 1.095 185 V CB 0.757 31.941 31.823 -1.065 0.000 0.952 185 V HN 0.683 nan 8.190 nan 0.000 0.485 186 N N 3.777 122.209 118.700 -0.447 0.000 2.949 186 N HA 0.148 4.888 4.740 0.001 0.000 0.243 186 N C 0.484 175.885 175.510 -0.182 0.000 1.113 186 N CA -0.524 52.399 53.050 -0.211 0.000 0.980 186 N CB 0.056 38.496 38.487 -0.078 0.000 1.256 186 N HN 0.656 nan 8.380 nan 0.000 0.508 187 W N 2.155 123.442 121.300 -0.020 0.000 2.389 187 W HA -0.118 4.542 4.660 0.001 0.000 0.267 187 W C 1.988 178.507 176.519 -0.001 0.000 1.219 187 W CA 0.759 58.098 57.345 -0.011 0.000 1.189 187 W CB -0.089 29.345 29.460 -0.044 0.000 1.129 187 W HN 0.614 nan 8.180 nan 0.000 0.581 188 A N -0.309 122.615 122.820 0.175 0.000 2.014 188 A HA -0.176 4.144 4.320 0.001 0.000 0.218 188 A C 1.574 179.219 177.584 0.101 0.000 1.163 188 A CA 1.890 54.001 52.037 0.123 0.000 0.652 188 A CB -0.666 18.384 19.000 0.085 0.000 0.808 188 A HN 0.329 nan 8.150 nan 0.000 0.449 189 D N -0.627 119.822 120.400 0.081 0.000 2.106 189 D HA -0.097 4.544 4.640 0.001 0.000 0.203 189 D C 1.837 178.189 176.300 0.088 0.000 0.977 189 D CA 1.509 55.550 54.000 0.069 0.000 0.844 189 D CB -0.017 40.813 40.800 0.051 0.000 1.002 189 D HN 0.085 nan 8.370 nan 0.000 0.461 190 V N 0.535 120.501 119.914 0.086 0.000 2.252 190 V HA -0.313 3.808 4.120 0.001 0.000 0.249 190 V C 2.595 178.807 176.094 0.196 0.000 1.056 190 V CA 2.089 64.469 62.300 0.134 0.000 1.022 190 V CB -0.872 31.030 31.823 0.132 0.000 0.641 190 V HN 0.316 nan 8.190 nan 0.000 0.445 191 Q N -0.270 119.660 119.800 0.217 0.000 2.112 191 Q HA -0.256 4.084 4.340 0.001 0.000 0.206 191 Q C 2.581 178.684 176.000 0.170 0.000 0.987 191 Q CA 2.223 58.147 55.803 0.201 0.000 0.858 191 Q CB -0.331 28.502 28.738 0.159 0.000 0.905 191 Q HN 0.703 nan 8.270 nan 0.000 0.420 192 S N 0.320 116.092 115.700 0.120 0.000 2.356 192 S HA -0.194 4.277 4.470 0.001 0.000 0.223 192 S C 1.800 176.436 174.600 0.060 0.000 1.032 192 S CA 1.243 59.488 58.200 0.074 0.000 1.005 192 S CB -0.091 63.145 63.200 0.060 0.000 0.867 192 S HN 0.326 nan 8.310 nan 0.000 0.449 193 R N -0.868 119.683 120.500 0.085 0.000 2.096 193 R HA -0.096 4.244 4.340 0.001 0.000 0.235 193 R C 2.326 178.663 176.300 0.061 0.000 1.127 193 R CA 1.669 57.812 56.100 0.072 0.000 0.968 193 R CB -0.719 29.640 30.300 0.097 0.000 0.861 193 R HN 0.640 nan 8.270 nan 0.000 0.440 194 Y N 1.638 121.926 120.300 -0.019 0.000 2.242 194 Y HA -0.099 4.452 4.550 0.001 0.000 0.291 194 Y C 2.320 178.109 175.900 -0.184 0.000 1.137 194 Y CA 0.859 58.901 58.100 -0.097 0.000 1.181 194 Y CB -0.392 38.042 38.460 -0.045 0.000 0.989 194 Y HN 0.030 nan 8.280 nan 0.000 0.527 195 A N 0.597 123.284 122.820 -0.221 0.000 1.902 195 A HA -0.102 4.219 4.320 0.001 0.000 0.217 195 A C 2.431 179.849 177.584 -0.277 0.000 1.181 195 A CA 2.028 53.897 52.037 -0.281 0.000 0.623 195 A CB -1.447 17.497 19.000 -0.094 0.000 0.818 195 A HN 0.595 nan 8.150 nan 0.000 0.443 196 A N -0.470 122.244 122.820 -0.177 0.000 1.929 196 A HA 0.296 4.617 4.320 0.001 0.000 0.216 196 A C 2.447 179.925 177.584 -0.176 0.000 1.176 196 A CA 1.702 53.659 52.037 -0.133 0.000 0.628 196 A CB -0.827 18.136 19.000 -0.061 0.000 0.816 196 A HN 0.970 nan 8.150 nan 0.000 0.444 197 A N -0.081 122.591 122.820 -0.247 0.000 1.930 197 A HA -0.048 4.273 4.320 0.001 0.000 0.217 197 A C 2.180 179.453 177.584 -0.519 0.000 1.175 197 A CA 2.080 53.946 52.037 -0.285 0.000 0.627 197 A CB -1.220 17.613 19.000 -0.280 0.000 0.815 197 A HN 0.689 nan 8.150 nan 0.000 0.443 198 T N -2.387 111.694 114.554 -0.788 0.000 3.194 198 T HA 0.237 4.588 4.350 0.001 0.000 0.251 198 T C 0.827 175.315 174.700 -0.353 0.000 1.132 198 T CA 0.584 62.233 62.100 -0.752 0.000 1.028 198 T CB -0.183 68.045 68.868 -1.066 0.000 0.976 198 T HN 0.152 nan 8.240 nan 0.000 0.535 199 S N 0.000 115.555 115.700 -0.241 0.000 2.498 199 S HA 0.000 4.471 4.470 0.001 0.000 0.327 199 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 199 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517