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 2r7i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLXXXKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KXXXXRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.208 58.200 0.014 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 G N 2.167 110.981 108.800 0.023 0.000 2.697 3 G HA2 0.030 4.001 3.960 0.018 0.000 0.686 3 G HA3 0.030 4.001 3.960 0.018 0.000 0.686 3 G C -3.169 171.761 174.900 0.049 0.000 1.179 3 G CA -0.427 44.688 45.100 0.026 0.000 0.765 3 G HN 0.299 nan 8.290 nan 0.000 0.649 4 P HA 0.317 nan 4.420 nan 0.000 0.265 4 P C 0.580 177.980 177.300 0.167 0.000 1.193 4 P CA -0.065 63.118 63.100 0.139 0.000 0.765 4 P CB 0.977 32.743 31.700 0.110 0.000 0.823 5 V N 6.225 126.285 119.914 0.243 0.000 2.585 5 V HA 0.075 4.206 4.120 0.018 0.000 0.296 5 V C -1.256 175.058 176.094 0.368 0.000 1.035 5 V CA -0.936 61.512 62.300 0.246 0.000 1.084 5 V CB 0.065 32.012 31.823 0.207 0.000 0.953 5 V HN 0.647 nan 8.190 nan 0.000 0.483 6 P HA 0.210 nan 4.420 nan 0.000 0.272 6 P C -0.596 176.914 177.300 0.350 0.000 1.240 6 P CA -0.151 63.087 63.100 0.231 0.000 0.791 6 P CB 1.113 32.888 31.700 0.125 0.000 0.978 7 S N 0.214 116.119 115.700 0.341 0.000 2.564 7 S HA 0.667 5.148 4.470 0.018 0.000 0.274 7 S C -1.000 173.783 174.600 0.305 0.000 1.124 7 S CA -0.705 57.731 58.200 0.393 0.000 0.869 7 S CB 1.334 64.875 63.200 0.569 0.000 1.105 7 S HN 0.273 nan 8.310 nan 0.000 0.472 8 R N 1.304 121.970 120.500 0.276 0.000 2.803 8 R HA 0.793 5.144 4.340 0.018 0.000 0.276 8 R C -0.447 175.975 176.300 0.203 0.000 0.978 8 R CA -0.359 55.897 56.100 0.261 0.000 0.939 8 R CB 1.584 32.005 30.300 0.201 0.000 1.179 8 R HN 0.849 nan 8.270 nan 0.000 0.472 9 A N 1.966 124.866 122.820 0.133 0.000 2.488 9 A HA 0.141 4.472 4.320 0.018 0.000 0.249 9 A C 0.969 178.593 177.584 0.067 0.000 1.083 9 A CA -0.006 52.013 52.037 -0.029 0.000 0.768 9 A CB 0.180 18.964 19.000 -0.361 0.000 1.017 9 A HN 0.826 nan 8.150 nan 0.000 0.496 10 R N 0.965 121.500 120.500 0.059 0.000 2.193 10 R HA -0.017 4.334 4.340 0.018 0.000 0.229 10 R C 0.460 176.755 176.300 -0.008 0.000 1.110 10 R CA 1.706 57.830 56.100 0.039 0.000 0.988 10 R CB -0.268 30.053 30.300 0.036 0.000 0.871 10 R HN 0.825 nan 8.270 nan 0.000 0.458 11 V N -5.800 114.095 119.914 -0.032 0.000 3.181 11 V HA 0.303 4.434 4.120 0.018 0.000 0.308 11 V C -0.703 175.340 176.094 -0.085 0.000 1.214 11 V CA -1.374 60.812 62.300 -0.190 0.000 1.053 11 V CB 1.150 32.696 31.823 -0.461 0.000 1.069 11 V HN 0.307 nan 8.190 nan 0.000 0.441 12 Y N -0.126 120.187 120.300 0.021 0.000 3.086 12 Y HA -0.254 4.307 4.550 0.019 0.000 0.214 12 Y C 1.604 177.644 175.900 0.233 0.000 1.174 12 Y CA 1.077 59.206 58.100 0.048 0.000 1.167 12 Y CB -2.871 35.493 38.460 -0.159 0.000 1.285 12 Y HN 0.882 nan 8.280 nan 0.000 0.562 13 T N -1.838 112.900 114.554 0.306 0.000 2.777 13 T HA -0.152 4.209 4.350 0.018 0.000 0.266 13 T C 1.233 176.125 174.700 0.320 0.000 1.040 13 T CA 1.655 63.972 62.100 0.362 0.000 1.141 13 T CB 0.030 69.042 68.868 0.241 0.000 0.868 13 T HN 0.477 nan 8.240 nan 0.000 0.444 14 D N 0.767 121.266 120.400 0.165 0.000 2.469 14 D HA 0.146 4.797 4.640 0.018 0.000 0.215 14 D C 2.164 178.374 176.300 -0.151 0.000 1.154 14 D CA 0.133 54.093 54.000 -0.066 0.000 0.832 14 D CB 0.546 41.215 40.800 -0.218 0.000 1.008 14 D HN 0.344 nan 8.370 nan 0.000 0.506 15 V N -0.362 119.605 119.914 0.090 0.000 2.370 15 V HA -0.288 3.843 4.120 0.018 0.000 0.252 15 V C 1.797 177.908 176.094 0.027 0.000 1.068 15 V CA 1.591 63.954 62.300 0.105 0.000 1.061 15 V CB -0.559 31.347 31.823 0.139 0.000 0.656 15 V HN 0.038 nan 8.190 nan 0.000 0.455 16 N N 0.762 119.469 118.700 0.013 0.000 2.207 16 N HA -0.075 4.675 4.740 0.018 0.000 0.182 16 N C 1.940 177.411 175.510 -0.064 0.000 1.020 16 N CA 2.020 55.069 53.050 -0.001 0.000 0.858 16 N CB -0.723 37.683 38.487 -0.135 0.000 0.991 16 N HN 0.658 nan 8.380 nan 0.000 0.427 17 T N 0.095 114.542 114.554 -0.179 0.000 2.759 17 T HA -0.133 4.228 4.350 0.018 0.000 0.269 17 T C 1.211 175.897 174.700 -0.023 0.000 1.042 17 T CA 1.332 63.328 62.100 -0.173 0.000 1.140 17 T CB -0.453 68.247 68.868 -0.281 0.000 0.864 17 T HN 0.537 nan 8.240 nan 0.000 0.455 18 H N -0.043 119.074 119.070 0.079 0.000 2.547 18 H HA 0.257 4.824 4.556 0.019 0.000 0.266 18 H C 1.070 176.441 175.328 0.073 0.000 0.988 18 H CA -0.201 55.889 56.048 0.070 0.000 1.147 18 H CB 0.271 30.063 29.762 0.050 0.000 1.365 18 H HN 0.133 nan 8.280 nan 0.000 0.589 19 R N 1.092 121.708 120.500 0.194 0.000 2.674 19 R HA 0.248 4.599 4.340 0.018 0.000 0.266 19 R C -2.453 173.987 176.300 0.235 0.000 1.016 19 R CA -2.066 54.125 56.100 0.151 0.000 1.062 19 R CB 0.436 30.751 30.300 0.025 0.000 1.142 19 R HN -0.005 nan 8.270 nan 0.000 0.517 20 P HA -0.012 nan 4.420 nan 0.000 0.265 20 P C 0.040 177.341 177.300 0.002 0.000 1.193 20 P CA 0.173 63.325 63.100 0.086 0.000 0.765 20 P CB 0.549 32.280 31.700 0.052 0.000 0.823 21 R N 2.327 122.747 120.500 -0.133 0.000 2.133 21 R HA -0.270 4.081 4.340 0.018 0.000 0.247 21 R C 1.357 177.145 176.300 -0.853 0.000 1.151 21 R CA 1.937 57.662 56.100 -0.626 0.000 0.971 21 R CB -0.136 29.906 30.300 -0.431 0.000 0.866 21 R HN 0.486 nan 8.270 nan 0.000 0.447 22 E N -0.818 119.152 120.200 -0.383 0.000 2.118 22 E HA -0.245 4.116 4.350 0.018 0.000 0.195 22 E C 1.533 177.986 176.600 -0.246 0.000 0.992 22 E CA 1.559 57.800 56.400 -0.265 0.000 0.804 22 E CB -0.401 29.243 29.700 -0.093 0.000 0.741 22 E HN 0.463 nan 8.360 nan 0.000 0.458 23 Y N 0.278 120.412 120.300 -0.276 0.000 2.165 23 Y HA -0.250 4.312 4.550 0.021 0.000 0.286 23 Y C 1.710 177.505 175.900 -0.175 0.000 1.155 23 Y CA 2.069 60.116 58.100 -0.089 0.000 1.164 23 Y CB 0.013 38.535 38.460 0.104 0.000 0.978 23 Y HN 0.282 nan 8.280 nan 0.000 0.513 24 W N -1.807 119.344 121.300 -0.248 0.000 2.901 24 W HA 0.244 4.913 4.660 0.016 0.000 0.281 24 W C 0.062 176.222 176.519 -0.599 0.000 1.167 24 W CA 0.244 57.044 57.345 -0.908 0.000 1.506 24 W CB -0.757 28.431 29.460 -0.453 0.000 0.985 24 W HN -0.020 nan 8.180 nan 0.000 0.590 25 D N 2.542 122.447 120.400 -0.824 0.000 2.541 25 D HA -0.046 4.605 4.640 0.018 0.000 0.231 25 D C 0.953 177.027 176.300 -0.376 0.000 1.163 25 D CA -0.193 53.413 54.000 -0.656 0.000 1.077 25 D CB -0.682 39.591 40.800 -0.878 0.000 1.110 25 D HN 0.352 nan 8.370 nan 0.000 0.499 26 Y N 0.105 120.318 120.300 -0.145 0.000 2.519 26 Y HA 0.230 4.790 4.550 0.017 0.000 0.287 26 Y C 1.610 177.532 175.900 0.036 0.000 1.128 26 Y CA -0.055 58.021 58.100 -0.041 0.000 1.282 26 Y CB -0.255 38.235 38.460 0.050 0.000 1.027 26 Y HN 0.129 nan 8.280 nan 0.000 0.551 27 E N 1.122 121.206 120.200 -0.192 0.000 2.160 27 E HA -0.163 4.198 4.350 0.018 0.000 0.195 27 E C 1.759 178.370 176.600 0.018 0.000 0.991 27 E CA 1.563 57.945 56.400 -0.030 0.000 0.810 27 E CB -0.111 29.503 29.700 -0.144 0.000 0.742 27 E HN 0.627 nan 8.360 nan 0.000 0.466 28 S N -0.266 115.416 115.700 -0.031 0.000 2.597 28 S HA -0.021 4.460 4.470 0.018 0.000 0.224 28 S C 0.437 175.050 174.600 0.022 0.000 0.955 28 S CA -0.454 57.730 58.200 -0.026 0.000 0.933 28 S CB -0.170 62.978 63.200 -0.087 0.000 0.788 28 S HN 0.241 nan 8.310 nan 0.000 0.488 29 H N 1.169 120.227 119.070 -0.019 0.000 2.764 29 H HA 0.336 4.901 4.556 0.016 0.000 0.341 29 H C -1.011 174.308 175.328 -0.015 0.000 1.072 29 H CA -0.028 56.009 56.048 -0.018 0.000 1.444 29 H CB 0.969 30.739 29.762 0.013 0.000 1.458 29 H HN 0.095 nan 8.280 nan 0.000 0.572 30 V N 7.169 126.737 119.914 -0.576 0.000 2.350 30 V HA 0.075 4.206 4.120 0.018 0.000 0.276 30 V C 0.056 175.751 176.094 -0.666 0.000 1.028 30 V CA -0.631 61.407 62.300 -0.437 0.000 0.860 30 V CB 1.068 32.742 31.823 -0.248 0.000 0.990 30 V HN 0.465 nan 8.190 nan 0.000 0.453 31 V N 5.499 125.140 119.914 -0.455 0.000 2.465 31 V HA 0.385 4.516 4.120 0.018 0.000 0.279 31 V C 0.131 175.872 176.094 -0.588 0.000 1.045 31 V CA -0.673 61.284 62.300 -0.572 0.000 0.938 31 V CB 1.280 32.675 31.823 -0.713 0.000 0.986 31 V HN 1.016 nan 8.190 nan 0.000 0.467 32 E N 3.507 123.376 120.200 -0.552 0.000 2.145 32 E HA 0.469 4.830 4.350 0.018 0.000 0.270 32 E C -1.664 174.700 176.600 -0.392 0.000 0.906 32 E CA -0.637 55.547 56.400 -0.360 0.000 0.761 32 E CB 1.087 30.694 29.700 -0.154 0.000 1.116 32 E HN 0.614 nan 8.360 nan 0.000 0.408 33 W N 2.053 123.349 121.300 -0.006 0.000 2.381 33 W HA 0.536 5.209 4.660 0.022 0.000 0.329 33 W C 0.809 177.338 176.519 0.016 0.000 1.157 33 W CA -0.534 56.814 57.345 0.005 0.000 1.240 33 W CB 1.103 30.566 29.460 0.005 0.000 1.199 33 W HN 0.688 nan 8.180 nan 0.000 0.579 34 G N 1.436 110.383 108.800 0.244 0.000 2.535 34 G HA2 0.398 4.369 3.960 0.018 0.000 0.303 34 G HA3 0.398 4.369 3.960 0.018 0.000 0.303 34 G C -0.771 174.245 174.900 0.193 0.000 1.237 34 G CA -1.084 44.127 45.100 0.184 0.000 0.986 34 G HN 0.566 nan 8.290 nan 0.000 0.494 35 N N -1.260 117.523 118.700 0.139 0.000 2.456 35 N HA 0.161 4.912 4.740 0.018 0.000 0.288 35 N C 0.591 176.192 175.510 0.152 0.000 1.059 35 N CA -0.752 52.365 53.050 0.112 0.000 0.946 35 N CB 2.089 40.612 38.487 0.061 0.000 1.150 35 N HN 0.606 nan 8.380 nan 0.000 0.479 36 Q N 0.368 120.256 119.800 0.147 0.000 2.437 36 Q HA -0.113 4.238 4.340 0.018 0.000 0.210 36 Q C -0.177 175.928 176.000 0.176 0.000 0.972 36 Q CA 0.908 56.842 55.803 0.217 0.000 0.903 36 Q CB -0.006 28.804 28.738 0.120 0.000 0.967 36 Q HN 0.590 nan 8.270 nan 0.000 0.486 37 D N 0.705 121.153 120.400 0.079 0.000 2.390 37 D HA -0.092 4.559 4.640 0.018 0.000 0.235 37 D C 0.176 176.456 176.300 -0.034 0.000 1.040 37 D CA 0.572 54.586 54.000 0.023 0.000 0.923 37 D CB 0.134 40.938 40.800 0.007 0.000 0.886 37 D HN 0.324 nan 8.370 nan 0.000 0.532 38 D N -1.108 119.239 120.400 -0.088 0.000 2.354 38 D HA 0.001 4.652 4.640 0.018 0.000 0.209 38 D C -0.211 175.757 176.300 -0.554 0.000 1.015 38 D CA 0.394 54.179 54.000 -0.358 0.000 0.867 38 D CB 0.287 40.756 40.800 -0.552 0.000 0.933 38 D HN 0.252 nan 8.370 nan 0.000 0.520 39 Y N 0.334 120.640 120.300 0.009 0.000 2.446 39 Y HA 0.478 5.040 4.550 0.021 0.000 0.345 39 Y C 0.145 176.043 175.900 -0.003 0.000 0.984 39 Y CA -1.026 57.081 58.100 0.012 0.000 1.058 39 Y CB 1.476 39.948 38.460 0.020 0.000 1.220 39 Y HN -0.382 nan 8.280 nan 0.000 0.455 40 Q N 2.505 122.392 119.800 0.146 0.000 2.333 40 Q HA 0.409 4.760 4.340 0.018 0.000 0.267 40 Q C -1.399 174.643 176.000 0.069 0.000 1.012 40 Q CA -1.243 54.604 55.803 0.073 0.000 0.824 40 Q CB 2.294 31.058 28.738 0.043 0.000 1.290 40 Q HN 0.431 nan 8.270 nan 0.000 0.449 41 L N 2.956 124.180 121.223 0.001 0.000 2.410 41 L HA 0.054 4.405 4.340 0.018 0.000 0.273 41 L C 0.808 177.698 176.870 0.034 0.000 1.144 41 L CA 0.544 55.367 54.840 -0.027 0.000 0.863 41 L CB 0.904 42.814 42.059 -0.247 0.000 1.140 41 L HN 0.620 nan 8.230 nan 0.000 0.463 42 V N 4.022 123.995 119.914 0.099 0.000 2.635 42 V HA 0.242 4.372 4.120 0.018 0.000 0.233 42 V C 1.118 177.290 176.094 0.130 0.000 1.097 42 V CA 0.629 62.992 62.300 0.105 0.000 1.134 42 V CB 0.001 31.892 31.823 0.115 0.000 0.841 42 V HN 0.798 nan 8.190 nan 0.000 0.496 43 R N -0.327 120.280 120.500 0.178 0.000 3.076 43 R HA 0.549 4.900 4.340 0.018 0.000 0.239 43 R C -0.748 175.719 176.300 0.277 0.000 1.392 43 R CA -0.983 55.225 56.100 0.180 0.000 1.044 43 R CB 0.997 31.366 30.300 0.115 0.000 1.389 43 R HN -0.119 nan 8.270 nan 0.000 0.498 44 K N 1.867 122.351 120.400 0.141 0.000 2.419 44 K HA 0.326 4.657 4.320 0.018 0.000 0.244 44 K C -0.117 176.408 176.600 -0.125 0.000 1.045 44 K CA -0.044 56.207 56.287 -0.060 0.000 1.004 44 K CB 0.749 33.219 32.500 -0.049 0.000 1.376 44 K HN 0.557 nan 8.250 nan 0.000 0.460 50 Y N 0.483 120.774 120.300 -0.015 0.000 2.453 50 Y HA 0.739 5.300 4.550 0.018 0.000 0.247 50 Y C 0.965 176.874 175.900 0.015 0.000 1.124 50 Y CA 1.382 59.485 58.100 0.004 0.000 1.243 50 Y CB 0.373 38.836 38.460 0.004 0.000 1.213 50 Y HN 1.421 nan 8.280 nan 0.000 0.523 51 S N 0.444 116.144 115.700 -0.001 0.000 2.616 51 S HA 0.588 5.069 4.470 0.018 0.000 0.276 51 S C -0.551 174.028 174.600 -0.034 0.000 1.159 51 S CA -0.048 58.157 58.200 0.008 0.000 1.000 51 S CB -0.144 63.066 63.200 0.016 0.000 1.117 51 S HN 1.371 nan 8.310 nan 0.000 0.464 52 E N 0.766 120.954 120.200 -0.020 0.000 2.259 52 E HA 0.715 5.076 4.350 0.018 0.000 0.281 52 E C 0.129 176.600 176.600 -0.215 0.000 1.027 52 E CA -0.345 55.975 56.400 -0.133 0.000 0.838 52 E CB 1.081 30.758 29.700 -0.037 0.000 1.066 52 E HN 2.074 nan 8.360 nan 0.000 0.401 53 V N 0.723 120.365 119.914 -0.454 0.000 2.769 53 V HA 0.959 5.090 4.120 0.018 0.000 0.312 53 V C -1.108 174.601 176.094 -0.643 0.000 1.061 53 V CA -0.795 61.304 62.300 -0.336 0.000 0.931 53 V CB 1.186 32.923 31.823 -0.143 0.000 1.010 53 V HN 0.703 nan 8.190 nan 0.000 0.433 54 F N 1.519 121.476 119.950 0.012 0.000 2.599 54 F HA 0.587 5.119 4.527 0.008 0.000 0.311 54 F C 0.054 175.862 175.800 0.014 0.000 1.076 54 F CA -0.624 57.385 58.000 0.016 0.000 0.937 54 F CB 1.997 41.011 39.000 0.025 0.000 1.282 54 F HN 0.710 nan 8.300 nan 0.000 0.460 55 E N 1.431 121.756 120.200 0.209 0.000 2.313 55 E HA 0.677 5.037 4.350 0.018 0.000 0.276 55 E C -1.102 175.614 176.600 0.193 0.000 1.031 55 E CA -0.284 56.212 56.400 0.161 0.000 0.857 55 E CB 1.051 30.843 29.700 0.154 0.000 1.040 55 E HN 0.751 nan 8.360 nan 0.000 0.408 56 A N 4.274 127.204 122.820 0.182 0.000 2.569 56 A HA 0.673 5.004 4.320 0.018 0.000 0.290 56 A C -0.905 176.800 177.584 0.201 0.000 1.136 56 A CA -0.884 51.259 52.037 0.177 0.000 0.710 56 A CB 0.952 20.051 19.000 0.166 0.000 1.303 56 A HN 0.656 nan 8.150 nan 0.000 0.413 57 I N -1.535 119.150 120.570 0.192 0.000 2.846 57 I HA 0.561 4.742 4.170 0.018 0.000 0.307 57 I C -0.738 175.489 176.117 0.183 0.000 1.053 57 I CA -0.951 60.450 61.300 0.169 0.000 1.050 57 I CB 2.105 40.164 38.000 0.098 0.000 1.239 57 I HN 0.489 nan 8.210 nan 0.000 0.439 58 N N 3.782 122.552 118.700 0.117 0.000 2.469 58 N HA 0.256 5.007 4.740 0.018 0.000 0.239 58 N C 0.373 175.840 175.510 -0.072 0.000 1.053 58 N CA -0.494 52.530 53.050 -0.044 0.000 0.937 58 N CB 0.952 39.431 38.487 -0.013 0.000 1.163 58 N HN 0.748 nan 8.380 nan 0.000 0.509 59 I N 0.925 121.428 120.570 -0.112 0.000 3.551 59 I HA 0.093 4.274 4.170 0.018 0.000 0.307 59 I C 0.545 176.618 176.117 -0.074 0.000 1.215 59 I CA 0.514 61.773 61.300 -0.068 0.000 1.195 59 I CB -0.518 37.448 38.000 -0.057 0.000 0.998 59 I HN 0.221 nan 8.210 nan 0.000 0.510 60 T N -1.297 113.205 114.554 -0.087 0.000 3.009 60 T HA 0.243 4.604 4.350 0.018 0.000 0.267 60 T C 0.649 175.323 174.700 -0.043 0.000 0.942 60 T CA 0.130 62.189 62.100 -0.068 0.000 0.883 60 T CB -0.095 68.719 68.868 -0.089 0.000 1.192 60 T HN 0.474 nan 8.240 nan 0.000 0.524 61 N N 0.760 119.440 118.700 -0.034 0.000 2.167 61 N HA 0.227 4.978 4.740 0.018 0.000 0.234 61 N C -0.236 175.275 175.510 0.001 0.000 1.312 61 N CA -0.465 52.578 53.050 -0.012 0.000 0.861 61 N CB 0.001 38.486 38.487 -0.003 0.000 1.217 61 N HN -0.063 nan 8.380 nan 0.000 0.504 62 N N 1.195 119.895 118.700 0.001 0.000 2.708 62 N HA -0.234 4.517 4.740 0.018 0.000 0.251 62 N C -1.097 174.429 175.510 0.027 0.000 1.017 62 N CA 0.847 53.904 53.050 0.013 0.000 0.742 62 N CB -0.624 37.867 38.487 0.007 0.000 0.943 62 N HN 0.566 nan 8.380 nan 0.000 0.539 63 E N 0.313 120.540 120.200 0.045 0.000 2.175 63 E HA 0.237 4.598 4.350 0.018 0.000 0.278 63 E C -0.446 176.219 176.600 0.108 0.000 0.969 63 E CA -0.816 55.623 56.400 0.065 0.000 0.796 63 E CB 0.674 30.419 29.700 0.074 0.000 1.104 63 E HN 0.030 nan 8.360 nan 0.000 0.395 64 K N 2.084 122.542 120.400 0.097 0.000 2.368 64 K HA 0.173 4.504 4.320 0.018 0.000 0.282 64 K C -0.386 176.382 176.600 0.280 0.000 1.035 64 K CA -0.121 56.269 56.287 0.172 0.000 0.973 64 K CB 0.939 33.460 32.500 0.036 0.000 0.957 64 K HN 0.321 nan 8.250 nan 0.000 0.474 65 V N -0.780 119.307 119.914 0.289 0.000 3.167 65 V HA 0.670 4.801 4.120 0.018 0.000 0.310 65 V C -0.879 175.295 176.094 0.134 0.000 1.207 65 V CA -1.072 61.357 62.300 0.215 0.000 1.059 65 V CB 2.175 34.102 31.823 0.173 0.000 1.079 65 V HN 0.274 nan 8.190 nan 0.000 0.446 66 V N 1.396 121.360 119.914 0.084 0.000 2.448 66 V HA 0.586 4.716 4.120 0.018 0.000 0.295 66 V C -0.341 175.832 176.094 0.132 0.000 1.025 66 V CA -0.428 61.916 62.300 0.074 0.000 0.859 66 V CB 1.661 33.491 31.823 0.012 0.000 0.988 66 V HN 0.771 nan 8.190 nan 0.000 0.431 67 V N 5.281 125.270 119.914 0.125 0.000 2.398 67 V HA 0.460 4.591 4.120 0.018 0.000 0.286 67 V C 0.044 176.263 176.094 0.208 0.000 1.026 67 V CA -0.760 61.598 62.300 0.097 0.000 0.868 67 V CB 1.688 33.523 31.823 0.020 0.000 0.982 67 V HN 0.831 nan 8.190 nan 0.000 0.443 68 K N 6.147 126.669 120.400 0.203 0.000 2.473 68 K HA 0.497 4.828 4.320 0.018 0.000 0.246 68 K C -0.709 175.995 176.600 0.174 0.000 1.011 68 K CA -0.562 55.849 56.287 0.207 0.000 0.984 68 K CB 0.682 33.348 32.500 0.276 0.000 1.250 68 K HN 0.652 nan 8.250 nan 0.000 0.454 69 I N 5.874 126.563 120.570 0.197 0.000 2.505 69 I HA 0.011 4.192 4.170 0.018 0.000 0.287 69 I C 0.467 176.657 176.117 0.122 0.000 1.104 69 I CA -0.193 61.202 61.300 0.157 0.000 1.387 69 I CB 0.316 38.433 38.000 0.196 0.000 1.404 69 I HN 0.428 nan 8.210 nan 0.000 0.528 70 L N 7.194 128.480 121.223 0.105 0.000 2.464 70 L HA 0.239 4.590 4.340 0.018 0.000 0.264 70 L C 0.506 177.416 176.870 0.066 0.000 1.199 70 L CA -0.256 54.638 54.840 0.089 0.000 0.818 70 L CB 0.278 42.398 42.059 0.102 0.000 1.102 70 L HN 0.558 nan 8.230 nan 0.000 0.473 71 K N 1.647 122.080 120.400 0.054 0.000 2.095 71 K HA 0.369 4.700 4.320 0.018 0.000 0.252 71 K C -2.303 174.319 176.600 0.038 0.000 0.977 71 K CA -1.730 54.581 56.287 0.041 0.000 0.900 71 K CB 0.674 33.194 32.500 0.032 0.000 1.060 71 K HN 0.274 nan 8.250 nan 0.000 0.449 72 P HA -0.052 nan 4.420 nan 0.000 0.258 72 P C -1.120 176.200 177.300 0.033 0.000 1.187 72 P CA 0.160 63.276 63.100 0.026 0.000 0.767 72 P CB 0.440 32.151 31.700 0.018 0.000 0.770 73 V N 3.563 123.502 119.914 0.042 0.000 3.204 73 V HA 0.259 4.390 4.120 0.018 0.000 0.298 73 V C -0.426 175.704 176.094 0.060 0.000 1.328 73 V CA -1.242 61.088 62.300 0.049 0.000 1.035 73 V CB 2.480 34.334 31.823 0.052 0.000 1.095 73 V HN 0.354 nan 8.190 nan 0.000 0.442 74 K N 2.611 123.050 120.400 0.065 0.000 2.530 74 K HA -0.042 4.289 4.320 0.018 0.000 0.280 74 K C 1.241 177.898 176.600 0.095 0.000 1.004 74 K CA 0.835 57.168 56.287 0.076 0.000 1.071 74 K CB 0.388 32.937 32.500 0.083 0.000 0.876 74 K HN 0.682 nan 8.250 nan 0.000 0.487 75 K N 3.659 124.117 120.400 0.097 0.000 2.281 75 K HA -0.206 4.125 4.320 0.018 0.000 0.203 75 K C 0.777 177.472 176.600 0.158 0.000 1.046 75 K CA 1.741 58.101 56.287 0.122 0.000 0.938 75 K CB 0.165 32.730 32.500 0.108 0.000 0.737 75 K HN 0.511 nan 8.250 nan 0.000 0.458 76 K N 0.477 120.979 120.400 0.169 0.000 2.103 76 K HA -0.078 4.252 4.320 0.018 0.000 0.204 76 K C 1.890 178.626 176.600 0.226 0.000 1.052 76 K CA 1.177 57.615 56.287 0.252 0.000 0.945 76 K CB -0.042 32.632 32.500 0.291 0.000 0.722 76 K HN 0.050 nan 8.250 nan 0.000 0.443 77 K N 0.823 121.311 120.400 0.148 0.000 2.209 77 K HA -0.049 4.282 4.320 0.018 0.000 0.204 77 K C 2.031 178.653 176.600 0.037 0.000 1.048 77 K CA 0.945 57.270 56.287 0.063 0.000 0.940 77 K CB -0.133 32.409 32.500 0.070 0.000 0.729 77 K HN 0.136 nan 8.250 nan 0.000 0.451 78 I N 1.534 122.161 120.570 0.095 0.000 2.133 78 I HA -0.243 3.938 4.170 0.018 0.000 0.238 78 I C 2.010 178.183 176.117 0.093 0.000 1.074 78 I CA 1.421 62.791 61.300 0.116 0.000 1.342 78 I CB -0.931 37.187 38.000 0.196 0.000 1.053 78 I HN 0.145 nan 8.210 nan 0.000 0.404 79 K N 0.528 121.014 120.400 0.143 0.000 2.089 79 K HA -0.248 4.083 4.320 0.018 0.000 0.210 79 K C 2.282 178.899 176.600 0.029 0.000 1.048 79 K CA 1.620 58.009 56.287 0.170 0.000 0.926 79 K CB -0.281 32.393 32.500 0.290 0.000 0.714 79 K HN 0.249 nan 8.250 nan 0.000 0.448 80 R N 1.435 121.834 120.500 -0.167 0.000 2.082 80 R HA -0.209 4.142 4.340 0.018 0.000 0.234 80 R C 2.323 178.473 176.300 -0.250 0.000 1.136 80 R CA 2.048 57.801 56.100 -0.579 0.000 0.935 80 R CB -0.182 29.560 30.300 -0.930 0.000 0.842 80 R HN 0.255 nan 8.270 nan 0.000 0.430 81 E N 0.266 120.386 120.200 -0.134 0.000 2.070 81 E HA -0.231 4.130 4.350 0.018 0.000 0.197 81 E C 2.038 178.607 176.600 -0.052 0.000 1.004 81 E CA 1.792 58.165 56.400 -0.046 0.000 0.805 81 E CB -0.155 29.564 29.700 0.032 0.000 0.744 81 E HN 0.453 nan 8.360 nan 0.000 0.451 82 I N 0.483 121.021 120.570 -0.053 0.000 2.179 82 I HA -0.264 3.917 4.170 0.018 0.000 0.242 82 I C 2.588 178.603 176.117 -0.170 0.000 1.088 82 I CA 1.162 62.410 61.300 -0.088 0.000 1.357 82 I CB -0.234 37.729 38.000 -0.062 0.000 1.051 82 I HN 0.078 nan 8.210 nan 0.000 0.409 83 K N 1.650 121.918 120.400 -0.220 0.000 2.002 83 K HA -0.124 4.207 4.320 0.018 0.000 0.209 83 K C 1.876 178.358 176.600 -0.198 0.000 1.048 83 K CA 1.721 57.827 56.287 -0.301 0.000 0.930 83 K CB -0.511 31.870 32.500 -0.198 0.000 0.714 83 K HN 0.227 nan 8.250 nan 0.000 0.438 84 I N 0.442 120.908 120.570 -0.173 0.000 2.208 84 I HA -0.308 3.873 4.170 0.018 0.000 0.245 84 I C 2.141 178.064 176.117 -0.324 0.000 1.097 84 I CA 1.170 62.297 61.300 -0.288 0.000 1.363 84 I CB -0.213 37.591 38.000 -0.327 0.000 1.051 84 I HN 0.155 nan 8.210 nan 0.000 0.413 85 L N 0.214 121.281 121.223 -0.259 0.000 2.046 85 L HA -0.220 4.131 4.340 0.018 0.000 0.208 85 L C 2.522 179.277 176.870 -0.192 0.000 1.077 85 L CA 1.489 56.177 54.840 -0.253 0.000 0.747 85 L CB -0.488 41.509 42.059 -0.103 0.000 0.896 85 L HN 0.269 nan 8.230 nan 0.000 0.432 86 E N -0.236 119.866 120.200 -0.163 0.000 2.072 86 E HA -0.182 4.179 4.350 0.018 0.000 0.191 86 E C 1.835 178.379 176.600 -0.093 0.000 0.985 86 E CA 0.963 57.293 56.400 -0.117 0.000 0.801 86 E CB -0.131 29.496 29.700 -0.123 0.000 0.750 86 E HN 0.439 nan 8.360 nan 0.000 0.452 87 N N 0.617 119.236 118.700 -0.135 0.000 2.289 87 N HA -0.109 4.642 4.740 0.018 0.000 0.184 87 N C 1.499 177.006 175.510 -0.005 0.000 1.016 87 N CA 0.915 53.922 53.050 -0.072 0.000 0.872 87 N CB 0.056 38.400 38.487 -0.238 0.000 0.973 87 N HN 0.189 nan 8.380 nan 0.000 0.433 88 L N -0.355 120.809 121.223 -0.099 0.000 2.693 88 L HA 0.196 4.547 4.340 0.018 0.000 0.235 88 L C 0.923 177.798 176.870 0.007 0.000 1.127 88 L CA -0.289 54.536 54.840 -0.025 0.000 0.914 88 L CB 0.271 42.154 42.059 -0.293 0.000 1.193 88 L HN -0.012 nan 8.230 nan 0.000 0.502 89 R N 1.102 121.580 120.500 -0.037 0.000 2.538 89 R HA 0.135 4.486 4.340 0.018 0.000 0.282 89 R C 1.104 177.397 176.300 -0.012 0.000 1.009 89 R CA 1.294 57.375 56.100 -0.031 0.000 1.063 89 R CB 0.341 30.624 30.300 -0.028 0.000 0.945 89 R HN 0.322 nan 8.270 nan 0.000 0.414 90 G N 2.496 111.272 108.800 -0.041 0.000 2.268 90 G HA2 -0.264 3.706 3.960 0.018 0.000 0.240 90 G HA3 -0.264 3.706 3.960 0.018 0.000 0.240 90 G C 0.443 175.237 174.900 -0.178 0.000 1.010 90 G CA 0.006 45.064 45.100 -0.069 0.000 0.618 90 G HN 0.971 nan 8.290 nan 0.000 0.516 91 G N 1.313 109.948 108.800 -0.275 0.000 2.614 91 G HA2 0.489 4.460 3.960 0.018 0.000 0.239 91 G HA3 0.489 4.460 3.960 0.018 0.000 0.239 91 G C -1.551 173.050 174.900 -0.499 0.000 1.240 91 G CA -0.026 44.591 45.100 -0.805 0.000 0.842 91 G HN 0.335 nan 8.290 nan 0.000 0.584 92 P HA 0.040 nan 4.420 nan 0.000 0.265 92 P C -0.183 177.040 177.300 -0.129 0.000 1.222 92 P CA 0.026 62.972 63.100 -0.256 0.000 0.767 92 P CB 0.516 32.074 31.700 -0.236 0.000 0.801 93 N N 0.203 118.866 118.700 -0.061 0.000 2.828 93 N HA -0.174 4.577 4.740 0.018 0.000 0.248 93 N C -0.239 175.310 175.510 0.066 0.000 1.044 93 N CA 0.892 53.944 53.050 0.004 0.000 0.851 93 N CB -1.997 36.489 38.487 -0.001 0.000 1.136 93 N HN 0.408 nan 8.380 nan 0.000 0.572 94 I N 0.937 121.538 120.570 0.052 0.000 2.365 94 I HA 0.250 4.431 4.170 0.018 0.000 0.291 94 I C 1.206 177.381 176.117 0.096 0.000 1.004 94 I CA -0.631 60.746 61.300 0.128 0.000 1.311 94 I CB 0.672 38.685 38.000 0.021 0.000 1.401 94 I HN 0.036 nan 8.210 nan 0.000 0.491 95 I N 5.236 125.913 120.570 0.177 0.000 3.205 95 I HA -0.054 4.127 4.170 0.018 0.000 0.287 95 I C 0.331 176.527 176.117 0.131 0.000 1.266 95 I CA 1.072 62.451 61.300 0.131 0.000 1.378 95 I CB 0.388 38.450 38.000 0.104 0.000 1.347 95 I HN 0.569 nan 8.210 nan 0.000 0.603 96 T N 7.173 121.847 114.554 0.199 0.000 2.847 96 T HA 0.370 4.731 4.350 0.018 0.000 0.291 96 T C -0.777 174.071 174.700 0.247 0.000 0.998 96 T CA -0.396 61.807 62.100 0.171 0.000 0.967 96 T CB 0.688 69.613 68.868 0.096 0.000 0.954 96 T HN 0.476 nan 8.240 nan 0.000 0.441 97 L N 3.860 125.152 121.223 0.114 0.000 2.360 97 L HA 0.613 4.964 4.340 0.018 0.000 0.276 97 L C 0.969 177.768 176.870 -0.118 0.000 1.121 97 L CA 0.366 55.128 54.840 -0.130 0.000 0.845 97 L CB 0.390 42.342 42.059 -0.179 0.000 1.143 97 L HN 0.745 nan 8.230 nan 0.000 0.452 98 A N 3.277 125.996 122.820 -0.167 0.000 2.035 98 A HA 0.295 4.626 4.320 0.018 0.000 0.208 98 A C 0.272 177.816 177.584 -0.068 0.000 1.206 98 A CA 0.552 52.551 52.037 -0.064 0.000 0.773 98 A CB -0.085 18.913 19.000 -0.005 0.000 0.878 98 A HN 0.722 nan 8.150 nan 0.000 0.469 99 D N -2.450 117.862 120.400 -0.147 0.000 2.710 99 D HA 0.486 5.137 4.640 0.018 0.000 0.276 99 D C -1.896 174.308 176.300 -0.160 0.000 1.267 99 D CA -0.289 53.655 54.000 -0.092 0.000 0.772 99 D CB 0.949 41.778 40.800 0.047 0.000 1.299 99 D HN 0.057 nan 8.370 nan 0.000 0.421 100 I N 1.234 121.749 120.570 -0.091 0.000 2.512 100 I HA 0.545 4.726 4.170 0.018 0.000 0.287 100 I C -0.363 175.841 176.117 0.145 0.000 1.069 100 I CA -1.009 60.255 61.300 -0.060 0.000 1.056 100 I CB 1.801 39.651 38.000 -0.251 0.000 1.229 100 I HN 0.260 nan 8.210 nan 0.000 0.429 101 V N 2.089 122.161 119.914 0.264 0.000 3.040 101 V HA 0.692 4.822 4.120 0.018 0.000 0.312 101 V C -0.651 175.623 176.094 0.300 0.000 1.115 101 V CA -0.786 61.703 62.300 0.314 0.000 0.998 101 V CB 2.234 34.173 31.823 0.193 0.000 1.042 101 V HN 0.683 nan 8.190 nan 0.000 0.433 108 T N 2.016 116.507 114.554 -0.105 0.000 2.841 108 T HA 0.704 5.065 4.350 0.018 0.000 0.283 108 T C -2.806 171.831 174.700 -0.104 0.000 1.000 108 T CA -1.709 60.337 62.100 -0.090 0.000 0.977 108 T CB 2.334 71.184 68.868 -0.030 0.000 0.979 108 T HN 0.254 nan 8.240 nan 0.000 0.446 109 P HA 0.564 nan 4.420 nan 0.000 0.275 109 P C -1.374 175.990 177.300 0.107 0.000 1.227 109 P CA -0.442 62.648 63.100 -0.016 0.000 0.781 109 P CB 0.566 32.306 31.700 0.068 0.000 0.906 110 A N 2.978 125.897 122.820 0.165 0.000 2.486 110 A HA 0.659 4.990 4.320 0.018 0.000 0.300 110 A C -1.172 176.454 177.584 0.070 0.000 1.048 110 A CA -0.702 51.400 52.037 0.109 0.000 0.696 110 A CB 0.960 19.997 19.000 0.062 0.000 1.278 110 A HN 0.433 nan 8.150 nan 0.000 0.405 111 L N 1.935 123.165 121.223 0.012 0.000 2.309 111 L HA 0.635 4.986 4.340 0.018 0.000 0.282 111 L C -0.649 176.016 176.870 -0.341 0.000 1.036 111 L CA -1.024 53.699 54.840 -0.195 0.000 0.806 111 L CB 1.647 43.577 42.059 -0.216 0.000 1.220 111 L HN 0.422 nan 8.230 nan 0.000 0.429 112 V N 2.767 122.377 119.914 -0.507 0.000 2.459 112 V HA 0.477 4.608 4.120 0.018 0.000 0.295 112 V C -0.473 175.307 176.094 -0.524 0.000 1.029 112 V CA -0.412 61.628 62.300 -0.433 0.000 0.874 112 V CB 1.447 32.986 31.823 -0.474 0.000 0.985 112 V HN 0.387 nan 8.190 nan 0.000 0.438 113 F N 1.646 121.569 119.950 -0.046 0.000 2.538 113 F HA 0.486 5.020 4.527 0.012 0.000 0.325 113 F C 0.668 176.476 175.800 0.012 0.000 1.066 113 F CA -1.081 56.913 58.000 -0.011 0.000 0.946 113 F CB 1.393 40.388 39.000 -0.007 0.000 1.199 113 F HN 0.673 nan 8.300 nan 0.000 0.473 114 E N 1.090 121.431 120.200 0.235 0.000 2.481 114 E HA -0.101 4.260 4.350 0.018 0.000 0.263 114 E C -0.484 176.224 176.600 0.181 0.000 0.992 114 E CA -0.259 56.246 56.400 0.176 0.000 0.938 114 E CB 0.436 30.220 29.700 0.140 0.000 0.933 114 E HN 0.518 nan 8.360 nan 0.000 0.453 115 H N 3.230 122.355 119.070 0.090 0.000 2.955 115 H HA 0.164 4.732 4.556 0.020 0.000 0.290 115 H C -1.074 174.280 175.328 0.043 0.000 1.047 115 H CA -0.269 55.821 56.048 0.071 0.000 1.484 115 H CB 0.341 30.139 29.762 0.061 0.000 1.501 115 H HN 0.315 nan 8.280 nan 0.000 0.521 116 V N 5.474 125.430 119.914 0.070 0.000 2.547 116 V HA 0.102 4.233 4.120 0.018 0.000 0.299 116 V C 0.377 176.552 176.094 0.135 0.000 1.040 116 V CA -0.943 61.422 62.300 0.107 0.000 0.913 116 V CB 1.560 33.389 31.823 0.010 0.000 0.992 116 V HN 0.808 nan 8.190 nan 0.000 0.449 117 N N 4.389 123.182 118.700 0.153 0.000 2.549 117 N HA 0.061 4.812 4.740 0.018 0.000 0.267 117 N C 0.029 175.575 175.510 0.061 0.000 1.182 117 N CA -0.294 52.840 53.050 0.139 0.000 1.019 117 N CB 0.025 38.584 38.487 0.120 0.000 1.380 117 N HN 0.746 nan 8.380 nan 0.000 0.505 118 N N 1.487 120.205 118.700 0.031 0.000 2.440 118 N HA -0.030 4.721 4.740 0.018 0.000 0.265 118 N C -1.024 174.476 175.510 -0.017 0.000 1.239 118 N CA 0.257 53.298 53.050 -0.015 0.000 0.909 118 N CB 0.666 39.130 38.487 -0.040 0.000 1.066 118 N HN 0.156 nan 8.380 nan 0.000 0.474 119 T N 1.732 116.259 114.554 -0.046 0.000 3.337 119 T HA 0.034 4.394 4.350 0.018 0.000 0.321 119 T C -0.828 173.806 174.700 -0.110 0.000 0.852 119 T CA -0.921 61.138 62.100 -0.069 0.000 1.242 119 T CB 0.198 69.022 68.868 -0.074 0.000 0.979 119 T HN 0.638 nan 8.240 nan 0.000 0.508 120 D N 1.412 121.772 120.400 -0.066 0.000 2.478 120 D HA -0.062 4.589 4.640 0.018 0.000 0.234 120 D C 0.944 177.199 176.300 -0.075 0.000 1.154 120 D CA -0.450 53.522 54.000 -0.047 0.000 0.874 120 D CB 0.840 41.657 40.800 0.028 0.000 1.198 120 D HN 0.162 nan 8.370 nan 0.000 0.455 121 F N 0.920 120.787 119.950 -0.139 0.000 2.287 121 F HA -0.154 4.383 4.527 0.017 0.000 0.301 121 F C 2.156 177.780 175.800 -0.293 0.000 1.069 121 F CA 1.084 59.013 58.000 -0.118 0.000 1.372 121 F CB -0.156 38.854 39.000 0.016 0.000 1.056 121 F HN 0.365 nan 8.300 nan 0.000 0.523 122 K N -0.318 119.977 120.400 -0.175 0.000 1.984 122 K HA -0.159 4.172 4.320 0.018 0.000 0.209 122 K C 1.329 177.624 176.600 -0.508 0.000 1.046 122 K CA 1.499 57.467 56.287 -0.531 0.000 0.934 122 K CB -0.335 31.936 32.500 -0.382 0.000 0.717 122 K HN 0.307 nan 8.250 nan 0.000 0.438 123 Q N 0.598 120.239 119.800 -0.266 0.000 2.283 123 Q HA 0.028 4.379 4.340 0.018 0.000 0.223 123 Q C 0.633 176.530 176.000 -0.171 0.000 0.918 123 Q CA 0.126 55.819 55.803 -0.182 0.000 0.952 123 Q CB 0.289 28.965 28.738 -0.102 0.000 1.030 123 Q HN 0.159 nan 8.270 nan 0.000 0.452 124 L N -2.216 118.872 121.223 -0.225 0.000 2.195 124 L HA 0.005 4.356 4.340 0.018 0.000 0.222 124 L C 1.065 177.904 176.870 -0.052 0.000 1.132 124 L CA 0.258 54.996 54.840 -0.170 0.000 1.159 124 L CB -0.153 41.743 42.059 -0.272 0.000 2.382 124 L HN 0.248 nan 8.230 nan 0.000 0.523 125 Y N 0.425 120.791 120.300 0.110 0.000 2.680 125 Y HA 0.113 4.673 4.550 0.018 0.000 0.303 125 Y C 1.844 177.805 175.900 0.101 0.000 1.166 125 Y CA 0.978 59.194 58.100 0.195 0.000 1.344 125 Y CB -1.398 37.276 38.460 0.357 0.000 1.002 125 Y HN 0.480 nan 8.280 nan 0.000 0.537 126 Q N 1.224 121.126 119.800 0.171 0.000 2.466 126 Q HA -0.014 4.337 4.340 0.018 0.000 0.210 126 Q C 0.615 176.699 176.000 0.141 0.000 0.961 126 Q CA 1.151 57.053 55.803 0.167 0.000 0.953 126 Q CB 0.059 28.810 28.738 0.022 0.000 1.011 126 Q HN 0.635 nan 8.270 nan 0.000 0.516 127 T N -3.557 111.079 114.554 0.137 0.000 3.407 127 T HA 0.298 4.659 4.350 0.018 0.000 0.308 127 T C 0.029 174.809 174.700 0.132 0.000 0.919 127 T CA -0.430 61.737 62.100 0.113 0.000 0.960 127 T CB -0.052 68.853 68.868 0.062 0.000 1.193 127 T HN 0.031 nan 8.240 nan 0.000 0.568 128 L N 3.043 124.368 121.223 0.170 0.000 2.399 128 L HA 0.584 4.935 4.340 0.018 0.000 0.266 128 L C 1.075 178.063 176.870 0.197 0.000 1.114 128 L CA -0.789 54.162 54.840 0.185 0.000 0.804 128 L CB 1.387 43.597 42.059 0.253 0.000 1.146 128 L HN 0.375 nan 8.230 nan 0.000 0.451 129 T N -3.187 111.489 114.554 0.203 0.000 2.918 129 T HA 0.077 4.438 4.350 0.018 0.000 0.283 129 T C 0.721 175.520 174.700 0.164 0.000 1.001 129 T CA -0.627 61.592 62.100 0.198 0.000 1.041 129 T CB 1.453 70.432 68.868 0.186 0.000 1.028 129 T HN 0.694 nan 8.240 nan 0.000 0.511 130 D N 0.041 120.517 120.400 0.126 0.000 2.191 130 D HA -0.269 4.382 4.640 0.018 0.000 0.195 130 D C 1.409 177.746 176.300 0.061 0.000 1.003 130 D CA 1.892 55.928 54.000 0.060 0.000 0.867 130 D CB -0.407 40.423 40.800 0.050 0.000 0.926 130 D HN 0.728 nan 8.370 nan 0.000 0.450 131 Y N 0.737 121.034 120.300 -0.005 0.000 2.163 131 Y HA -0.117 4.444 4.550 0.018 0.000 0.288 131 Y C 1.935 177.846 175.900 0.018 0.000 1.136 131 Y CA 1.901 59.981 58.100 -0.033 0.000 1.147 131 Y CB -0.234 38.200 38.460 -0.043 0.000 0.987 131 Y HN -0.066 nan 8.280 nan 0.000 0.509 132 D N 0.508 121.028 120.400 0.199 0.000 2.104 132 D HA -0.238 4.413 4.640 0.018 0.000 0.194 132 D C 2.351 178.788 176.300 0.228 0.000 0.994 132 D CA 1.978 56.085 54.000 0.178 0.000 0.830 132 D CB -0.424 40.564 40.800 0.313 0.000 0.959 132 D HN 0.442 nan 8.370 nan 0.000 0.452 133 I N 1.031 121.747 120.570 0.244 0.000 2.087 133 I HA -0.336 3.844 4.170 0.018 0.000 0.240 133 I C 2.574 178.818 176.117 0.213 0.000 1.054 133 I CA 1.390 62.853 61.300 0.272 0.000 1.311 133 I CB -0.347 37.740 38.000 0.145 0.000 1.024 133 I HN -0.011 nan 8.210 nan 0.000 0.402 134 R N 0.075 120.561 120.500 -0.023 0.000 2.103 134 R HA -0.234 4.117 4.340 0.018 0.000 0.242 134 R C 2.362 178.695 176.300 0.054 0.000 1.142 134 R CA 1.996 57.993 56.100 -0.172 0.000 0.960 134 R CB -0.710 29.180 30.300 -0.683 0.000 0.858 134 R HN 0.325 nan 8.270 nan 0.000 0.439 135 F N 0.463 120.242 119.950 -0.285 0.000 2.113 135 F HA -0.204 4.334 4.527 0.018 0.000 0.297 135 F C 1.733 177.466 175.800 -0.113 0.000 1.103 135 F CA 1.350 59.151 58.000 -0.331 0.000 1.248 135 F CB -0.205 38.456 39.000 -0.563 0.000 0.999 135 F HN -0.104 nan 8.300 nan 0.000 0.475 136 Y N -0.419 120.000 120.300 0.198 0.000 2.337 136 Y HA -0.139 4.422 4.550 0.019 0.000 0.293 136 Y C 2.443 178.437 175.900 0.155 0.000 1.123 136 Y CA 0.855 59.056 58.100 0.168 0.000 1.201 136 Y CB -0.731 37.968 38.460 0.398 0.000 1.011 136 Y HN 0.055 nan 8.280 nan 0.000 0.545 137 M N -1.637 118.173 119.600 0.350 0.000 2.159 137 M HA -0.276 4.215 4.480 0.018 0.000 0.263 137 M C 1.942 178.274 176.300 0.052 0.000 1.063 137 M CA 1.638 57.102 55.300 0.274 0.000 1.110 137 M CB -1.250 31.645 32.600 0.492 0.000 1.374 137 M HN 0.372 nan 8.290 nan 0.000 0.411 138 Y N 1.610 121.778 120.300 -0.220 0.000 2.293 138 Y HA -0.199 4.362 4.550 0.019 0.000 0.291 138 Y C 2.259 177.937 175.900 -0.369 0.000 1.137 138 Y CA 1.491 59.263 58.100 -0.547 0.000 1.202 138 Y CB 0.075 38.184 38.460 -0.586 0.000 0.990 138 Y HN 0.210 nan 8.280 nan 0.000 0.537 139 E N 0.246 120.327 120.200 -0.198 0.000 2.072 139 E HA -0.165 4.196 4.350 0.018 0.000 0.191 139 E C 2.330 178.860 176.600 -0.117 0.000 0.985 139 E CA 1.468 57.764 56.400 -0.173 0.000 0.801 139 E CB -0.468 29.166 29.700 -0.109 0.000 0.750 139 E HN 0.575 nan 8.360 nan 0.000 0.452 140 I N 0.755 121.295 120.570 -0.050 0.000 2.226 140 I HA -0.252 3.929 4.170 0.018 0.000 0.245 140 I C 2.366 178.399 176.117 -0.139 0.000 1.100 140 I CA 0.880 62.145 61.300 -0.057 0.000 1.374 140 I CB -0.314 37.680 38.000 -0.011 0.000 1.057 140 I HN 0.031 nan 8.210 nan 0.000 0.413 141 L N 0.465 121.558 121.223 -0.216 0.000 2.201 141 L HA -0.164 4.187 4.340 0.018 0.000 0.212 141 L C 2.554 179.233 176.870 -0.318 0.000 1.105 141 L CA 1.164 55.835 54.840 -0.281 0.000 0.775 141 L CB -0.474 41.340 42.059 -0.408 0.000 0.913 141 L HN 0.178 nan 8.230 nan 0.000 0.440 142 K N 0.049 120.233 120.400 -0.359 0.000 2.097 142 K HA -0.109 4.222 4.320 0.018 0.000 0.205 142 K C 2.206 178.733 176.600 -0.122 0.000 1.050 142 K CA 1.387 57.512 56.287 -0.270 0.000 0.938 142 K CB -0.170 32.178 32.500 -0.253 0.000 0.718 142 K HN 0.287 nan 8.250 nan 0.000 0.442 143 A N 1.300 124.066 122.820 -0.089 0.000 1.929 143 A HA -0.037 4.294 4.320 0.018 0.000 0.216 143 A C 2.120 179.709 177.584 0.009 0.000 1.176 143 A CA 0.872 52.920 52.037 0.018 0.000 0.628 143 A CB -0.388 18.642 19.000 0.050 0.000 0.816 143 A HN 0.110 nan 8.150 nan 0.000 0.444 144 L N -0.793 120.348 121.223 -0.136 0.000 2.072 144 L HA -0.139 4.212 4.340 0.018 0.000 0.205 144 L C 2.354 178.943 176.870 -0.469 0.000 1.079 144 L CA 1.668 56.299 54.840 -0.348 0.000 0.752 144 L CB -0.501 41.357 42.059 -0.335 0.000 0.906 144 L HN 0.396 nan 8.230 nan 0.000 0.436 145 D N -0.797 119.472 120.400 -0.219 0.000 2.144 145 D HA -0.263 4.388 4.640 0.018 0.000 0.199 145 D C 2.009 178.243 176.300 -0.110 0.000 0.984 145 D CA 1.075 55.018 54.000 -0.095 0.000 0.834 145 D CB 0.010 40.796 40.800 -0.024 0.000 0.955 145 D HN 0.248 nan 8.370 nan 0.000 0.465 146 Y N 1.029 121.221 120.300 -0.179 0.000 2.070 146 Y HA -0.265 4.295 4.550 0.017 0.000 0.279 146 Y C 2.675 178.469 175.900 -0.176 0.000 1.134 146 Y CA 2.098 60.103 58.100 -0.158 0.000 1.113 146 Y CB -0.999 37.399 38.460 -0.104 0.000 0.981 146 Y HN 0.349 nan 8.280 nan 0.000 0.487 147 C N -0.454 118.739 119.300 -0.178 0.000 2.425 147 C HA -0.151 4.320 4.460 0.018 0.000 0.277 147 C C 2.516 177.418 174.990 -0.146 0.000 1.280 147 C CA 1.184 60.091 59.018 -0.185 0.000 1.744 147 C CB -1.680 26.145 27.740 0.141 0.000 1.989 147 C HN 0.579 nan 8.230 nan 0.000 0.491 148 H N 2.429 121.341 119.070 -0.264 0.000 2.352 148 H HA -0.075 4.492 4.556 0.017 0.000 0.299 148 H C 2.722 177.433 175.328 -1.027 0.000 1.097 148 H CA 2.434 58.141 56.048 -0.569 0.000 1.311 148 H CB -0.790 28.676 29.762 -0.493 0.000 1.377 148 H HN 0.770 nan 8.280 nan 0.000 0.504 149 S N -0.172 114.821 115.700 -1.180 0.000 2.447 149 S HA -0.080 4.401 4.470 0.018 0.000 0.233 149 S C 1.716 175.867 174.600 -0.748 0.000 1.006 149 S CA 0.797 57.981 58.200 -1.694 0.000 0.957 149 S CB -0.091 62.472 63.200 -1.062 0.000 0.773 149 S HN 0.181 nan 8.310 nan 0.000 0.507 150 M N 0.991 120.268 119.600 -0.537 0.000 2.493 150 M HA 0.277 4.768 4.480 0.018 0.000 0.244 150 M C 1.455 177.780 176.300 0.041 0.000 1.182 150 M CA 0.651 55.787 55.300 -0.274 0.000 0.981 150 M CB -0.629 31.729 32.600 -0.403 0.000 1.551 150 M HN 0.644 nan 8.290 nan 0.000 0.476 151 G N 1.951 110.791 108.800 0.067 0.000 2.143 151 G HA2 -0.244 3.727 3.960 0.018 0.000 0.248 151 G HA3 -0.244 3.727 3.960 0.018 0.000 0.248 151 G C 0.023 175.155 174.900 0.386 0.000 0.991 151 G CA -0.054 45.250 45.100 0.340 0.000 0.689 151 G HN 0.493 nan 8.290 nan 0.000 0.522 152 I N 0.327 121.084 120.570 0.311 0.000 2.465 152 I HA 0.517 4.698 4.170 0.018 0.000 0.291 152 I C 0.454 176.821 176.117 0.417 0.000 1.014 152 I CA -1.001 60.413 61.300 0.191 0.000 1.093 152 I CB 1.765 39.749 38.000 -0.026 0.000 1.267 152 I HN 0.015 nan 8.210 nan 0.000 0.431 153 M N 5.413 125.172 119.600 0.264 0.000 2.080 153 M HA 0.331 4.822 4.480 0.018 0.000 0.350 153 M C -0.171 176.272 176.300 0.239 0.000 1.173 153 M CA -0.518 54.956 55.300 0.289 0.000 1.052 153 M CB 0.615 33.262 32.600 0.078 0.000 1.577 153 M HN 0.452 nan 8.290 nan 0.000 0.455 154 H N 4.181 123.360 119.070 0.182 0.000 2.886 154 H HA 0.194 4.762 4.556 0.021 0.000 0.329 154 H C -0.081 175.215 175.328 -0.053 0.000 1.044 154 H CA 0.993 56.995 56.048 -0.076 0.000 1.456 154 H CB 0.803 30.310 29.762 -0.424 0.000 1.464 154 H HN 0.700 nan 8.280 nan 0.000 0.573 155 R N 2.816 123.299 120.500 -0.028 0.000 2.543 155 R HA 0.054 4.405 4.340 0.018 0.000 0.323 155 R C -0.340 175.984 176.300 0.041 0.000 1.002 155 R CA -0.019 56.101 56.100 0.034 0.000 1.106 155 R CB 0.708 31.010 30.300 0.003 0.000 1.280 155 R HN 0.403 nan 8.270 nan 0.000 0.549 156 D N 0.818 121.298 120.400 0.134 0.000 2.938 156 D HA 0.086 4.737 4.640 0.018 0.000 0.369 156 D C -0.859 175.475 176.300 0.057 0.000 1.301 156 D CA -0.188 53.846 54.000 0.057 0.000 0.805 156 D CB 0.762 41.537 40.800 -0.041 0.000 1.161 156 D HN -0.212 nan 8.370 nan 0.000 0.474 157 V N 2.751 122.624 119.914 -0.069 0.000 2.470 157 V HA 0.363 4.494 4.120 0.018 0.000 0.276 157 V C 0.412 176.270 176.094 -0.394 0.000 1.040 157 V CA 0.258 62.376 62.300 -0.303 0.000 1.008 157 V CB 0.524 32.196 31.823 -0.252 0.000 0.990 157 V HN 0.374 nan 8.190 nan 0.000 0.477 158 K N 3.827 123.948 120.400 -0.466 0.000 2.685 158 K HA 0.404 4.735 4.320 0.018 0.000 0.290 158 K C -3.017 173.371 176.600 -0.354 0.000 1.018 158 K CA -1.411 54.435 56.287 -0.734 0.000 0.860 158 K CB 1.180 33.055 32.500 -1.042 0.000 1.498 158 K HN 0.086 nan 8.250 nan 0.000 0.390 159 P HA -0.161 nan 4.420 nan 0.000 0.216 159 P C 0.687 177.968 177.300 -0.032 0.000 1.153 159 P CA 1.478 64.558 63.100 -0.034 0.000 0.858 159 P CB -0.108 31.629 31.700 0.060 0.000 0.789 160 H N -1.910 117.119 119.070 -0.068 0.000 2.489 160 H HA -0.040 4.529 4.556 0.022 0.000 0.295 160 H C 0.755 176.029 175.328 -0.091 0.000 1.082 160 H CA 0.673 56.679 56.048 -0.068 0.000 1.295 160 H CB -0.168 29.552 29.762 -0.071 0.000 1.380 160 H HN 0.078 nan 8.280 nan 0.000 0.548 161 N N -0.034 118.660 118.700 -0.010 0.000 2.214 161 N HA 0.083 4.834 4.740 0.018 0.000 0.214 161 N C -1.095 174.356 175.510 -0.099 0.000 1.132 161 N CA 0.138 53.141 53.050 -0.078 0.000 0.856 161 N CB 1.407 39.820 38.487 -0.123 0.000 1.020 161 N HN -0.045 nan 8.380 nan 0.000 0.509 162 V N 2.140 122.033 119.914 -0.034 0.000 2.349 162 V HA 0.364 4.495 4.120 0.018 0.000 0.284 162 V C -0.204 175.875 176.094 -0.024 0.000 1.014 162 V CA -0.620 61.682 62.300 0.002 0.000 0.826 162 V CB 1.448 33.363 31.823 0.152 0.000 1.009 162 V HN 0.062 nan 8.190 nan 0.000 0.431 163 M N 6.014 125.580 119.600 -0.057 0.000 2.146 163 M HA 0.529 5.020 4.480 0.018 0.000 0.357 163 M C -0.486 175.736 176.300 -0.130 0.000 1.261 163 M CA 0.036 55.286 55.300 -0.083 0.000 1.106 163 M CB 0.932 33.495 32.600 -0.061 0.000 1.612 163 M HN 0.392 nan 8.290 nan 0.000 0.470 164 I N 2.108 122.556 120.570 -0.204 0.000 2.433 164 I HA 0.232 4.413 4.170 0.018 0.000 0.292 164 I C -0.043 176.011 176.117 -0.104 0.000 1.001 164 I CA -0.638 60.499 61.300 -0.272 0.000 1.119 164 I CB 2.022 39.633 38.000 -0.648 0.000 1.289 164 I HN 0.489 nan 8.210 nan 0.000 0.438 165 D N 4.660 125.066 120.400 0.010 0.000 2.518 165 D HA 0.074 4.725 4.640 0.018 0.000 0.230 165 D C 0.936 177.350 176.300 0.190 0.000 1.138 165 D CA -0.117 53.949 54.000 0.111 0.000 0.964 165 D CB 0.333 41.218 40.800 0.142 0.000 1.011 165 D HN 0.474 nan 8.370 nan 0.000 0.517 166 H N 2.366 121.452 119.070 0.028 0.000 2.457 166 H HA -0.056 4.511 4.556 0.018 0.000 0.294 166 H C 1.560 176.929 175.328 0.067 0.000 1.064 166 H CA 1.737 57.826 56.048 0.069 0.000 1.330 166 H CB 0.402 30.170 29.762 0.009 0.000 1.395 166 H HN 0.515 nan 8.280 nan 0.000 0.541 167 E N -0.676 119.520 120.200 -0.005 0.000 2.077 167 E HA -0.199 4.162 4.350 0.018 0.000 0.193 167 E C 0.823 177.261 176.600 -0.269 0.000 0.989 167 E CA 1.265 57.559 56.400 -0.178 0.000 0.800 167 E CB 0.013 29.623 29.700 -0.149 0.000 0.746 167 E HN 0.694 nan 8.360 nan 0.000 0.452 168 H N -0.723 118.352 119.070 0.008 0.000 2.549 168 H HA 0.291 4.858 4.556 0.018 0.000 0.279 168 H C -0.300 175.074 175.328 0.076 0.000 1.018 168 H CA -0.106 55.958 56.048 0.027 0.000 1.175 168 H CB 0.605 30.392 29.762 0.042 0.000 1.485 168 H HN 0.008 nan 8.280 nan 0.000 0.543 169 R N 0.497 121.117 120.500 0.200 0.000 3.416 169 R HA -0.191 4.159 4.340 0.018 0.000 0.263 169 R C -0.245 176.333 176.300 0.464 0.000 1.053 169 R CA 0.459 56.751 56.100 0.319 0.000 0.705 169 R CB -1.833 28.501 30.300 0.056 0.000 1.124 169 R HN 0.428 nan 8.270 nan 0.000 0.444 170 K N 0.732 121.357 120.400 0.375 0.000 2.208 170 K HA 0.693 5.023 4.320 0.018 0.000 0.247 170 K C -0.741 175.988 176.600 0.214 0.000 0.953 170 K CA -0.749 55.698 56.287 0.267 0.000 0.837 170 K CB 1.492 34.094 32.500 0.170 0.000 1.131 170 K HN 0.139 nan 8.250 nan 0.000 0.431 171 L N 2.029 123.341 121.223 0.148 0.000 2.466 171 L HA 0.573 4.924 4.340 0.018 0.000 0.258 171 L C -1.720 175.179 176.870 0.048 0.000 0.973 171 L CA -0.698 54.185 54.840 0.072 0.000 0.826 171 L CB 1.893 44.022 42.059 0.116 0.000 1.372 171 L HN 0.587 nan 8.230 nan 0.000 0.409 172 R N 3.693 124.207 120.500 0.023 0.000 2.538 172 R HA 0.481 4.832 4.340 0.018 0.000 0.292 172 R C -1.515 174.807 176.300 0.036 0.000 1.008 172 R CA -0.816 55.309 56.100 0.042 0.000 0.896 172 R CB 2.000 32.322 30.300 0.036 0.000 1.187 172 R HN 0.571 nan 8.270 nan 0.000 0.440 173 L N 5.329 126.601 121.223 0.082 0.000 2.313 173 L HA 0.425 4.776 4.340 0.018 0.000 0.282 173 L C -0.293 176.656 176.870 0.132 0.000 1.092 173 L CA -0.202 54.651 54.840 0.023 0.000 0.831 173 L CB 0.123 42.191 42.059 0.014 0.000 1.159 173 L HN 0.627 nan 8.230 nan 0.000 0.442 174 I N 0.889 121.432 120.570 -0.045 0.000 3.170 174 I HA 0.667 4.848 4.170 0.018 0.000 0.312 174 I C -0.338 175.686 176.117 -0.156 0.000 1.085 174 I CA -0.764 60.532 61.300 -0.008 0.000 0.999 174 I CB 1.360 39.305 38.000 -0.091 0.000 1.233 174 I HN 0.537 nan 8.210 nan 0.000 0.467 175 D N 1.541 121.891 120.400 -0.084 0.000 3.241 175 D HA -0.190 4.461 4.640 0.018 0.000 0.248 175 D C -1.027 175.122 176.300 -0.253 0.000 1.093 175 D CA 0.663 54.596 54.000 -0.111 0.000 0.940 175 D CB -0.432 40.294 40.800 -0.123 0.000 0.980 175 D HN 0.722 nan 8.370 nan 0.000 0.421 176 W N 0.511 121.737 121.300 -0.122 0.000 3.364 176 W HA 0.423 5.091 4.660 0.014 0.000 0.397 176 W C 2.102 178.500 176.519 -0.202 0.000 1.107 176 W CA 0.158 57.362 57.345 -0.234 0.000 1.892 176 W CB 0.131 29.518 29.460 -0.121 0.000 1.027 176 W HN 0.398 nan 8.180 nan 0.000 0.761 177 G N -0.133 108.652 108.800 -0.024 0.000 2.534 177 G HA2 -0.126 3.844 3.960 0.018 0.000 0.217 177 G HA3 -0.126 3.844 3.960 0.018 0.000 0.217 177 G C 1.157 176.026 174.900 -0.052 0.000 1.128 177 G CA 0.661 45.753 45.100 -0.013 0.000 0.784 177 G HN 0.156 nan 8.290 nan 0.000 0.542 178 L N 0.463 121.610 121.223 -0.126 0.000 2.664 178 L HA 0.493 4.843 4.340 0.018 0.000 0.233 178 L C 1.689 178.505 176.870 -0.090 0.000 1.113 178 L CA -0.607 54.176 54.840 -0.095 0.000 0.896 178 L CB 0.008 42.004 42.059 -0.105 0.000 1.163 178 L HN 0.151 nan 8.230 nan 0.000 0.497 179 A N -0.143 122.603 122.820 -0.123 0.000 2.483 179 A HA 0.370 4.701 4.320 0.018 0.000 0.238 179 A C 0.361 177.918 177.584 -0.046 0.000 1.070 179 A CA 0.276 52.280 52.037 -0.056 0.000 0.770 179 A CB 0.198 19.257 19.000 0.099 0.000 1.008 179 A HN 0.171 nan 8.150 nan 0.000 0.497 180 E N 0.066 120.247 120.200 -0.032 0.000 2.408 180 E HA 0.494 4.855 4.350 0.018 0.000 0.275 180 E C -1.455 175.142 176.600 -0.004 0.000 0.935 180 E CA -0.434 55.996 56.400 0.049 0.000 0.775 180 E CB 1.424 31.217 29.700 0.155 0.000 1.277 180 E HN 0.452 nan 8.360 nan 0.000 0.455 181 F N 1.185 121.260 119.950 0.208 0.000 2.429 181 F HA 0.156 4.693 4.527 0.016 0.000 0.348 181 F C 0.517 176.301 175.800 -0.027 0.000 1.109 181 F CA -0.381 57.691 58.000 0.121 0.000 1.232 181 F CB 0.302 39.411 39.000 0.183 0.000 1.157 181 F HN 0.308 nan 8.300 nan 0.000 0.564 182 Y N 2.954 123.202 120.300 -0.085 0.000 2.336 182 Y HA 0.339 4.900 4.550 0.017 0.000 0.335 182 Y C -0.874 174.801 175.900 -0.375 0.000 1.046 182 Y CA -0.676 57.286 58.100 -0.231 0.000 1.198 182 Y CB 0.022 38.163 38.460 -0.532 0.000 1.182 182 Y HN 0.543 nan 8.280 nan 0.000 0.502 183 H N 6.752 125.355 119.070 -0.779 0.000 2.658 183 H HA 0.310 4.876 4.556 0.017 0.000 0.337 183 H C -2.526 172.228 175.328 -0.956 0.000 1.009 183 H CA -2.313 53.277 56.048 -0.763 0.000 1.231 183 H CB 1.284 30.757 29.762 -0.482 0.000 1.508 183 H HN 0.520 nan 8.280 nan 0.000 0.517 184 P HA -0.032 nan 4.420 nan 0.000 0.260 184 P C 0.944 178.137 177.300 -0.179 0.000 1.185 184 P CA 1.284 64.218 63.100 -0.275 0.000 0.763 184 P CB 0.808 32.489 31.700 -0.032 0.000 0.776 185 G N 2.284 111.016 108.800 -0.114 0.000 2.279 185 G HA2 -0.240 3.731 3.960 0.018 0.000 0.223 185 G HA3 -0.240 3.731 3.960 0.018 0.000 0.223 185 G C 0.258 175.039 174.900 -0.198 0.000 1.015 185 G CA -0.010 45.021 45.100 -0.115 0.000 0.621 185 G HN 0.684 nan 8.290 nan 0.000 0.506 186 Q N 1.464 121.086 119.800 -0.297 0.000 2.361 186 Q HA 0.424 4.775 4.340 0.018 0.000 0.276 186 Q C -0.258 175.397 176.000 -0.575 0.000 1.022 186 Q CA 0.401 55.919 55.803 -0.477 0.000 0.898 186 Q CB 0.226 28.569 28.738 -0.659 0.000 1.246 186 Q HN 0.554 nan 8.270 nan 0.000 0.410 187 E N 3.124 122.987 120.200 -0.561 0.000 2.133 187 E HA 0.214 4.575 4.350 0.018 0.000 0.274 187 E C -1.310 174.968 176.600 -0.536 0.000 0.930 187 E CA -0.380 55.741 56.400 -0.465 0.000 0.770 187 E CB 0.973 30.496 29.700 -0.296 0.000 1.104 187 E HN 0.475 nan 8.360 nan 0.000 0.403 188 Y N 0.970 121.066 120.300 -0.340 0.000 2.519 188 Y HA 0.170 4.730 4.550 0.016 0.000 0.324 188 Y C 0.765 176.622 175.900 -0.071 0.000 1.214 188 Y CA -1.044 56.901 58.100 -0.259 0.000 1.260 188 Y CB 0.750 38.893 38.460 -0.530 0.000 1.311 188 Y HN 0.425 nan 8.280 nan 0.000 0.505 189 N N 0.368 119.199 118.700 0.219 0.000 2.483 189 N HA 0.036 4.787 4.740 0.018 0.000 0.264 189 N C 0.445 176.125 175.510 0.282 0.000 1.197 189 N CA -0.010 53.154 53.050 0.190 0.000 0.927 189 N CB 1.217 39.797 38.487 0.156 0.000 1.065 189 N HN 0.566 nan 8.380 nan 0.000 0.461 190 V N 1.670 121.708 119.914 0.207 0.000 3.623 190 V HA 0.249 4.380 4.120 0.018 0.000 0.271 190 V C 0.995 177.140 176.094 0.085 0.000 1.248 190 V CA 0.625 63.029 62.300 0.175 0.000 1.156 190 V CB -0.518 31.378 31.823 0.121 0.000 0.870 190 V HN 0.497 nan 8.190 nan 0.000 0.453 191 R N 0.883 121.438 120.500 0.090 0.000 4.518 191 R HA 0.357 4.708 4.340 0.018 0.000 0.243 191 R C 0.752 177.085 176.300 0.054 0.000 1.720 191 R CA 0.350 56.487 56.100 0.061 0.000 1.526 191 R CB 0.785 31.122 30.300 0.061 0.000 1.425 191 R HN 0.668 nan 8.270 nan 0.000 0.787 192 V N -2.367 117.570 119.914 0.038 0.000 3.149 192 V HA 0.416 4.546 4.120 0.018 0.000 0.217 192 V C 1.243 177.341 176.094 0.007 0.000 1.152 192 V CA 0.082 62.400 62.300 0.029 0.000 1.286 192 V CB -0.887 30.959 31.823 0.039 0.000 1.179 192 V HN 0.255 nan 8.190 nan 0.000 0.509 193 A N 0.950 123.769 122.820 -0.002 0.000 2.275 193 A HA 0.468 4.799 4.320 0.018 0.000 0.276 193 A C 0.785 178.388 177.584 0.033 0.000 1.232 193 A CA 0.534 52.582 52.037 0.018 0.000 0.814 193 A CB -0.508 18.523 19.000 0.052 0.000 1.145 193 A HN 0.628 nan 8.150 nan 0.000 0.508 194 S N -0.873 114.866 115.700 0.064 0.000 2.592 194 S HA 0.209 4.690 4.470 0.018 0.000 0.271 194 S C 1.539 176.199 174.600 0.099 0.000 1.326 194 S CA -0.354 57.889 58.200 0.073 0.000 1.024 194 S CB 0.991 64.259 63.200 0.114 0.000 0.921 194 S HN 0.683 nan 8.310 nan 0.000 0.527 195 R N 0.784 121.240 120.500 -0.073 0.000 2.094 195 R HA -0.183 4.168 4.340 0.018 0.000 0.239 195 R C 1.019 177.295 176.300 -0.041 0.000 1.137 195 R CA 1.948 57.961 56.100 -0.146 0.000 0.943 195 R CB -0.455 29.625 30.300 -0.367 0.000 0.850 195 R HN 0.742 nan 8.270 nan 0.000 0.433 196 Y N -1.102 119.273 120.300 0.125 0.000 2.639 196 Y HA -0.063 4.500 4.550 0.021 0.000 0.297 196 Y C 1.138 176.907 175.900 -0.219 0.000 1.151 196 Y CA 0.570 58.629 58.100 -0.067 0.000 1.335 196 Y CB -0.092 38.240 38.460 -0.213 0.000 0.994 196 Y HN 0.084 nan 8.280 nan 0.000 0.548 197 F N -0.956 119.143 119.950 0.247 0.000 2.706 197 F HA 0.241 4.780 4.527 0.019 0.000 0.313 197 F C 0.758 176.711 175.800 0.255 0.000 1.096 197 F CA -0.774 57.380 58.000 0.257 0.000 1.219 197 F CB 0.191 39.280 39.000 0.149 0.000 1.051 197 F HN -0.383 nan 8.300 nan 0.000 0.568 198 K N 1.646 122.202 120.400 0.261 0.000 2.472 198 K HA 0.235 4.566 4.320 0.018 0.000 0.280 198 K C 0.790 177.322 176.600 -0.114 0.000 1.028 198 K CA -0.034 56.289 56.287 0.061 0.000 1.045 198 K CB 0.335 32.833 32.500 -0.004 0.000 0.902 198 K HN 0.200 nan 8.250 nan 0.000 0.478 199 G N 3.619 112.202 108.800 -0.363 0.000 2.572 199 G HA2 0.101 4.071 3.960 0.018 0.000 0.261 199 G HA3 0.101 4.071 3.960 0.018 0.000 0.261 199 G C -1.752 172.665 174.900 -0.805 0.000 1.197 199 G CA -1.386 43.084 45.100 -1.050 0.000 0.870 199 G HN 0.369 nan 8.290 nan 0.000 0.548 200 P HA -0.148 nan 4.420 nan 0.000 0.216 200 P C 1.884 179.033 177.300 -0.251 0.000 1.150 200 P CA 1.488 64.258 63.100 -0.550 0.000 0.843 200 P CB 0.187 31.571 31.700 -0.526 0.000 0.787 201 E N 0.195 120.269 120.200 -0.211 0.000 2.209 201 E HA -0.165 4.196 4.350 0.018 0.000 0.196 201 E C 1.841 178.424 176.600 -0.029 0.000 0.993 201 E CA 1.199 57.589 56.400 -0.017 0.000 0.819 201 E CB -1.253 28.419 29.700 -0.047 0.000 0.745 201 E HN 0.302 nan 8.360 nan 0.000 0.477 202 L N 0.260 121.388 121.223 -0.159 0.000 2.095 202 L HA -0.021 4.330 4.340 0.018 0.000 0.204 202 L C 2.786 179.614 176.870 -0.070 0.000 1.080 202 L CA 0.601 55.374 54.840 -0.112 0.000 0.759 202 L CB -0.390 41.564 42.059 -0.176 0.000 0.914 202 L HN 0.055 nan 8.230 nan 0.000 0.439 203 L N -0.036 121.116 121.223 -0.118 0.000 2.141 203 L HA -0.107 4.244 4.340 0.018 0.000 0.209 203 L C 2.116 178.940 176.870 -0.076 0.000 1.094 203 L CA 0.786 55.571 54.840 -0.092 0.000 0.763 203 L CB -0.439 41.540 42.059 -0.132 0.000 0.908 203 L HN 0.256 nan 8.230 nan 0.000 0.437 204 V N -4.671 115.183 119.914 -0.100 0.000 3.514 204 V HA 0.164 4.295 4.120 0.018 0.000 0.301 204 V C 0.384 176.490 176.094 0.020 0.000 1.346 204 V CA -0.216 62.035 62.300 -0.083 0.000 1.156 204 V CB -0.374 31.362 31.823 -0.146 0.000 1.029 204 V HN 0.446 nan 8.190 nan 0.000 0.428 205 D N 0.837 121.260 120.400 0.039 0.000 2.828 205 D HA -0.280 4.370 4.640 0.018 0.000 0.241 205 D C -0.779 175.582 176.300 0.103 0.000 1.142 205 D CA 0.817 54.856 54.000 0.066 0.000 0.755 205 D CB -1.478 39.354 40.800 0.054 0.000 1.014 205 D HN 0.869 nan 8.370 nan 0.000 0.420 206 Y N 1.091 121.389 120.300 -0.003 0.000 2.402 206 Y HA 0.386 4.947 4.550 0.018 0.000 0.332 206 Y C 1.287 177.225 175.900 0.063 0.000 0.960 206 Y CA -0.468 57.624 58.100 -0.015 0.000 1.228 206 Y CB 0.981 39.390 38.460 -0.086 0.000 1.120 206 Y HN 0.064 nan 8.280 nan 0.000 0.491 207 Q N 4.136 123.735 119.800 -0.335 0.000 2.398 207 Q HA 0.040 4.391 4.340 0.018 0.000 0.204 207 Q C 0.755 176.554 176.000 -0.334 0.000 0.932 207 Q CA 0.455 56.146 55.803 -0.186 0.000 0.916 207 Q CB 0.415 29.045 28.738 -0.180 0.000 1.024 207 Q HN 0.741 nan 8.270 nan 0.000 0.504 208 M N 1.993 121.239 119.600 -0.590 0.000 3.607 208 M HA 0.124 4.615 4.480 0.018 0.000 0.206 208 M C -0.894 175.426 176.300 0.033 0.000 1.314 208 M CA -0.416 54.712 55.300 -0.285 0.000 1.526 208 M CB 0.069 32.508 32.600 -0.269 0.000 1.101 208 M HN 0.062 nan 8.290 nan 0.000 0.539 209 Y N -1.484 118.860 120.300 0.075 0.000 2.356 209 Y HA 0.766 5.326 4.550 0.016 0.000 0.341 209 Y C -0.104 175.784 175.900 -0.021 0.000 1.343 209 Y CA -0.812 57.255 58.100 -0.056 0.000 1.570 209 Y CB 0.241 38.619 38.460 -0.137 0.000 1.558 209 Y HN 0.460 nan 8.280 nan 0.000 0.557 210 D N -2.988 117.498 120.400 0.142 0.000 3.455 210 D HA 0.150 4.801 4.640 0.018 0.000 0.320 210 D C 0.259 176.390 176.300 -0.282 0.000 1.401 210 D CA -0.671 53.161 54.000 -0.279 0.000 0.982 210 D CB -0.017 40.395 40.800 -0.648 0.000 1.397 210 D HN 0.401 nan 8.370 nan 0.000 0.607 211 Y N 0.384 120.483 120.300 -0.336 0.000 2.333 211 Y HA -0.077 4.484 4.550 0.018 0.000 0.290 211 Y C 2.710 178.456 175.900 -0.258 0.000 1.144 211 Y CA 1.206 59.003 58.100 -0.505 0.000 1.228 211 Y CB -0.524 37.326 38.460 -1.017 0.000 0.985 211 Y HN 0.369 nan 8.280 nan 0.000 0.542 212 S N 0.491 116.203 115.700 0.021 0.000 2.402 212 S HA -0.267 4.214 4.470 0.018 0.000 0.233 212 S C 1.961 176.619 174.600 0.097 0.000 1.030 212 S CA 1.314 59.569 58.200 0.093 0.000 1.003 212 S CB -0.946 62.339 63.200 0.142 0.000 0.813 212 S HN 0.407 nan 8.310 nan 0.000 0.477 213 L N 2.709 123.948 121.223 0.027 0.000 2.051 213 L HA -0.182 4.169 4.340 0.018 0.000 0.214 213 L C 1.700 178.623 176.870 0.089 0.000 1.076 213 L CA 2.151 56.973 54.840 -0.030 0.000 0.758 213 L CB -1.207 40.732 42.059 -0.199 0.000 0.890 213 L HN 0.180 nan 8.230 nan 0.000 0.433 214 D N -1.220 119.259 120.400 0.132 0.000 2.178 214 D HA -0.139 4.512 4.640 0.018 0.000 0.202 214 D C 2.175 178.563 176.300 0.146 0.000 0.974 214 D CA 1.136 55.235 54.000 0.166 0.000 0.841 214 D CB -0.029 40.941 40.800 0.283 0.000 0.953 214 D HN 0.352 nan 8.370 nan 0.000 0.478 215 M N -0.790 118.907 119.600 0.162 0.000 2.319 215 M HA -0.080 4.411 4.480 0.018 0.000 0.265 215 M C 2.091 178.423 176.300 0.054 0.000 1.068 215 M CA 0.494 55.849 55.300 0.092 0.000 1.118 215 M CB -0.995 31.664 32.600 0.097 0.000 1.395 215 M HN 0.282 nan 8.290 nan 0.000 0.435 216 W N 1.754 123.030 121.300 -0.040 0.000 2.355 216 W HA -0.177 4.493 4.660 0.017 0.000 0.309 216 W C 1.963 178.476 176.519 -0.011 0.000 1.206 216 W CA 1.911 59.223 57.345 -0.055 0.000 1.284 216 W CB -0.393 29.028 29.460 -0.065 0.000 1.145 216 W HN 0.220 nan 8.180 nan 0.000 0.502 217 S N 1.500 117.339 115.700 0.231 0.000 2.353 217 S HA -0.257 4.224 4.470 0.018 0.000 0.222 217 S C 1.750 176.385 174.600 0.058 0.000 1.035 217 S CA 1.636 59.977 58.200 0.234 0.000 1.025 217 S CB -1.102 62.225 63.200 0.212 0.000 0.902 217 S HN 0.245 nan 8.310 nan 0.000 0.440 218 L N 2.183 123.384 121.223 -0.037 0.000 1.997 218 L HA -0.130 4.221 4.340 0.018 0.000 0.216 218 L C 2.403 179.120 176.870 -0.254 0.000 1.074 218 L CA 2.219 56.985 54.840 -0.122 0.000 0.763 218 L CB -1.450 40.553 42.059 -0.093 0.000 0.890 218 L HN 0.349 nan 8.230 nan 0.000 0.434 219 G N -1.384 107.198 108.800 -0.364 0.000 2.513 219 G HA2 -0.349 3.622 3.960 0.018 0.000 0.219 219 G HA3 -0.349 3.622 3.960 0.018 0.000 0.219 219 G C 1.605 176.145 174.900 -0.599 0.000 1.160 219 G CA 1.252 46.005 45.100 -0.578 0.000 0.767 219 G HN 0.580 nan 8.290 nan 0.000 0.571 220 C N 0.153 119.158 119.300 -0.492 0.000 2.422 220 C HA 0.094 4.565 4.460 0.018 0.000 0.279 220 C C 2.958 177.743 174.990 -0.341 0.000 1.305 220 C CA 0.981 59.745 59.018 -0.422 0.000 1.757 220 C CB -0.869 26.680 27.740 -0.319 0.000 1.962 220 C HN 0.471 nan 8.230 nan 0.000 0.499 221 M N -0.175 119.314 119.600 -0.185 0.000 2.081 221 M HA -0.095 4.396 4.480 0.018 0.000 0.261 221 M C 2.265 178.277 176.300 -0.479 0.000 1.075 221 M CA 1.441 56.598 55.300 -0.238 0.000 1.133 221 M CB -0.605 31.857 32.600 -0.231 0.000 1.330 221 M HN 0.309 nan 8.290 nan 0.000 0.414 222 L N 0.860 121.794 121.223 -0.483 0.000 2.089 222 L HA -0.202 4.149 4.340 0.018 0.000 0.213 222 L C 2.433 178.866 176.870 -0.729 0.000 1.079 222 L CA 2.244 56.756 54.840 -0.547 0.000 0.758 222 L CB -0.787 40.952 42.059 -0.533 0.000 0.891 222 L HN 0.248 nan 8.230 nan 0.000 0.433 223 A N -0.887 121.431 122.820 -0.838 0.000 1.858 223 A HA -0.229 4.102 4.320 0.018 0.000 0.216 223 A C 2.489 179.604 177.584 -0.781 0.000 1.190 223 A CA 2.227 53.611 52.037 -1.087 0.000 0.617 223 A CB -1.301 16.765 19.000 -1.557 0.000 0.827 223 A HN 0.663 nan 8.150 nan 0.000 0.443 224 S N -0.875 114.489 115.700 -0.561 0.000 2.447 224 S HA -0.093 4.388 4.470 0.018 0.000 0.233 224 S C 1.953 176.304 174.600 -0.416 0.000 1.006 224 S CA 1.582 59.599 58.200 -0.305 0.000 0.957 224 S CB -0.482 62.589 63.200 -0.215 0.000 0.773 224 S HN 0.493 nan 8.310 nan 0.000 0.507 225 M N 1.086 120.314 119.600 -0.621 0.000 2.248 225 M HA 0.180 4.671 4.480 0.018 0.000 0.265 225 M C 2.352 178.400 176.300 -0.419 0.000 1.079 225 M CA 1.410 56.321 55.300 -0.649 0.000 1.150 225 M CB -0.393 31.797 32.600 -0.684 0.000 1.366 225 M HN 0.543 nan 8.290 nan 0.000 0.433 226 I N -3.100 117.149 120.570 -0.535 0.000 2.584 226 I HA -0.082 4.099 4.170 0.018 0.000 0.255 226 I C 1.265 177.107 176.117 -0.458 0.000 1.145 226 I CA 1.195 62.165 61.300 -0.550 0.000 1.462 226 I CB -0.392 37.153 38.000 -0.758 0.000 1.102 226 I HN 0.015 nan 8.210 nan 0.000 0.433 227 F N 1.918 121.709 119.950 -0.265 0.000 2.797 227 F HA 0.302 4.840 4.527 0.018 0.000 0.302 227 F C 1.063 176.817 175.800 -0.077 0.000 1.130 227 F CA -0.506 57.394 58.000 -0.167 0.000 1.387 227 F CB -0.843 38.101 39.000 -0.094 0.000 1.107 227 F HN 0.121 nan 8.300 nan 0.000 0.577 228 R N 1.905 122.435 120.500 0.049 0.000 2.884 228 R HA -0.258 4.093 4.340 0.018 0.000 0.251 228 R C -0.341 176.057 176.300 0.164 0.000 0.870 228 R CA 0.572 56.734 56.100 0.103 0.000 0.647 228 R CB -1.221 29.169 30.300 0.151 0.000 1.415 228 R HN 0.377 nan 8.270 nan 0.000 0.513 229 K N 2.424 122.905 120.400 0.135 0.000 2.865 229 K HA 0.076 4.407 4.320 0.018 0.000 0.215 229 K C -1.092 175.555 176.600 0.079 0.000 1.120 229 K CA -0.511 55.854 56.287 0.131 0.000 1.037 229 K CB 0.776 33.389 32.500 0.188 0.000 1.233 229 K HN 0.415 nan 8.250 nan 0.000 0.577 230 E N 2.756 123.011 120.200 0.093 0.000 2.351 230 E HA 0.218 4.579 4.350 0.018 0.000 0.266 230 E C -2.118 174.483 176.600 0.001 0.000 1.031 230 E CA -0.068 56.392 56.400 0.099 0.000 0.911 230 E CB 0.524 30.325 29.700 0.167 0.000 0.986 230 E HN 0.515 nan 8.360 nan 0.000 0.446 231 P HA -0.198 nan 4.420 nan 0.000 0.014 231 P C -0.303 176.861 177.300 -0.225 0.000 0.730 231 P CA 0.834 63.742 63.100 -0.319 0.000 1.035 231 P CB -1.432 29.911 31.700 -0.594 0.000 1.908 232 F N 2.160 121.871 119.950 -0.400 0.000 2.206 232 F HA 0.325 4.862 4.527 0.017 0.000 0.298 232 F C 0.863 176.299 175.800 -0.607 0.000 1.090 232 F CA 1.232 58.921 58.000 -0.518 0.000 1.323 232 F CB 0.305 38.892 39.000 -0.688 0.000 1.028 232 F HN 0.300 nan 8.300 nan 0.000 0.492 233 F N 1.230 121.080 119.950 -0.167 0.000 2.291 233 F HA 0.212 4.749 4.527 0.017 0.000 0.368 233 F C 0.391 176.105 175.800 -0.143 0.000 1.085 233 F CA -0.820 57.086 58.000 -0.157 0.000 1.165 233 F CB -0.295 38.712 39.000 0.012 0.000 1.429 233 F HN -0.047 nan 8.300 nan 0.000 0.503 234 H N 2.952 121.928 119.070 -0.158 0.000 2.680 234 H HA 0.297 4.865 4.556 0.019 0.000 0.224 234 H C 0.503 175.742 175.328 -0.148 0.000 1.866 234 H CA -0.156 55.708 56.048 -0.306 0.000 1.302 234 H CB -0.074 29.476 29.762 -0.353 0.000 1.709 234 H HN 0.713 nan 8.280 nan 0.000 0.537 235 G N 0.878 109.733 108.800 0.092 0.000 2.569 235 G HA2 -0.021 3.950 3.960 0.018 0.000 0.249 235 G HA3 -0.021 3.950 3.960 0.018 0.000 0.249 235 G C 0.438 175.344 174.900 0.010 0.000 1.216 235 G CA -0.347 44.812 45.100 0.098 0.000 0.845 235 G HN 0.692 nan 8.290 nan 0.000 0.568 236 H N -0.231 118.958 119.070 0.199 0.000 2.652 236 H HA 0.171 4.737 4.556 0.017 0.000 0.274 236 H C -0.110 175.283 175.328 0.109 0.000 1.021 236 H CA 0.780 56.925 56.048 0.160 0.000 1.187 236 H CB 0.773 30.624 29.762 0.148 0.000 1.505 236 H HN 0.798 nan 8.280 nan 0.000 0.530 237 D N -2.346 118.176 120.400 0.204 0.000 2.769 237 D HA -0.019 4.632 4.640 0.018 0.000 0.309 237 D C 0.020 176.437 176.300 0.194 0.000 1.315 237 D CA -0.692 53.403 54.000 0.160 0.000 0.780 237 D CB -0.021 40.858 40.800 0.131 0.000 1.312 237 D HN -0.336 nan 8.370 nan 0.000 0.437 238 N N -0.979 117.861 118.700 0.232 0.000 2.571 238 N HA 0.011 4.762 4.740 0.018 0.000 0.189 238 N C 0.157 175.816 175.510 0.248 0.000 1.154 238 N CA 0.720 53.897 53.050 0.211 0.000 0.907 238 N CB -0.234 38.355 38.487 0.170 0.000 0.977 238 N HN 0.356 nan 8.380 nan 0.000 0.449 239 Y N -0.308 120.041 120.300 0.082 0.000 2.506 239 Y HA 0.117 4.677 4.550 0.016 0.000 0.287 239 Y C 1.948 177.975 175.900 0.213 0.000 1.147 239 Y CA -0.044 58.113 58.100 0.095 0.000 1.241 239 Y CB -0.334 38.004 38.460 -0.203 0.000 1.279 239 Y HN -0.045 nan 8.280 nan 0.000 0.527 240 D N -0.179 120.408 120.400 0.311 0.000 2.310 240 D HA -0.152 4.499 4.640 0.018 0.000 0.212 240 D C 2.006 178.424 176.300 0.196 0.000 0.965 240 D CA 0.719 54.863 54.000 0.240 0.000 0.879 240 D CB 0.193 41.130 40.800 0.228 0.000 0.921 240 D HN 0.147 nan 8.370 nan 0.000 0.510 241 Q N -0.190 119.721 119.800 0.186 0.000 2.050 241 Q HA -0.088 4.263 4.340 0.018 0.000 0.202 241 Q C 1.840 177.881 176.000 0.069 0.000 0.980 241 Q CA 1.001 56.884 55.803 0.133 0.000 0.840 241 Q CB -0.491 28.316 28.738 0.114 0.000 0.898 241 Q HN 0.342 nan 8.270 nan 0.000 0.424 242 L N -0.577 120.697 121.223 0.086 0.000 2.275 242 L HA -0.049 4.301 4.340 0.018 0.000 0.215 242 L C 1.890 178.766 176.870 0.011 0.000 1.119 242 L CA 1.171 56.003 54.840 -0.014 0.000 0.790 242 L CB -0.358 41.630 42.059 -0.119 0.000 0.919 242 L HN 0.145 nan 8.230 nan 0.000 0.443 243 V N -0.586 119.389 119.914 0.103 0.000 2.379 243 V HA -0.158 3.973 4.120 0.018 0.000 0.245 243 V C 2.666 178.764 176.094 0.005 0.000 1.044 243 V CA 1.199 63.545 62.300 0.077 0.000 1.036 243 V CB -0.626 31.285 31.823 0.146 0.000 0.664 243 V HN 0.386 nan 8.190 nan 0.000 0.453 244 R N -0.072 120.455 120.500 0.045 0.000 2.120 244 R HA -0.031 4.320 4.340 0.018 0.000 0.234 244 R C 2.077 178.413 176.300 0.059 0.000 1.123 244 R CA 1.397 57.536 56.100 0.064 0.000 0.975 244 R CB -0.805 29.577 30.300 0.137 0.000 0.866 244 R HN 0.460 nan 8.270 nan 0.000 0.446 245 I N 0.594 121.101 120.570 -0.104 0.000 2.233 245 I HA -0.199 3.982 4.170 0.018 0.000 0.243 245 I C 2.498 178.583 176.117 -0.054 0.000 1.093 245 I CA 1.223 62.333 61.300 -0.316 0.000 1.380 245 I CB -0.407 37.355 38.000 -0.398 0.000 1.067 245 I HN 0.069 nan 8.210 nan 0.000 0.413 246 A N 0.704 123.524 122.820 -0.000 0.000 1.940 246 A HA -0.240 4.091 4.320 0.018 0.000 0.219 246 A C 2.211 179.768 177.584 -0.045 0.000 1.176 246 A CA 1.660 53.730 52.037 0.055 0.000 0.631 246 A CB -0.506 18.500 19.000 0.010 0.000 0.814 246 A HN 0.326 nan 8.150 nan 0.000 0.446 247 K N -0.767 119.507 120.400 -0.210 0.000 2.442 247 K HA 0.022 4.353 4.320 0.018 0.000 0.198 247 K C 1.315 177.894 176.600 -0.035 0.000 1.044 247 K CA 1.027 57.131 56.287 -0.305 0.000 0.948 247 K CB -0.014 32.302 32.500 -0.306 0.000 0.762 247 K HN 0.389 nan 8.250 nan 0.000 0.472 248 V N -0.073 119.877 119.914 0.060 0.000 2.911 248 V HA -0.013 4.118 4.120 0.018 0.000 0.237 248 V C 1.560 177.672 176.094 0.029 0.000 1.156 248 V CA 0.498 62.871 62.300 0.121 0.000 1.180 248 V CB 0.066 32.074 31.823 0.308 0.000 0.932 248 V HN 0.176 nan 8.190 nan 0.000 0.483 249 L N 0.708 121.961 121.223 0.050 0.000 2.554 249 L HA 0.405 4.756 4.340 0.018 0.000 0.226 249 L C 1.134 178.095 176.870 0.152 0.000 1.137 249 L CA 0.824 55.678 54.840 0.022 0.000 0.863 249 L CB -0.719 41.220 42.059 -0.199 0.000 0.985 249 L HN 0.571 nan 8.230 nan 0.000 0.451 250 G N 0.351 109.246 108.800 0.159 0.000 2.758 250 G HA2 -0.275 3.696 3.960 0.018 0.000 0.686 250 G HA3 -0.275 3.696 3.960 0.018 0.000 0.686 250 G C 0.547 175.569 174.900 0.204 0.000 1.389 250 G CA -0.077 45.133 45.100 0.183 0.000 0.845 250 G HN 0.228 nan 8.290 nan 0.000 0.572 251 T N -2.758 111.893 114.554 0.161 0.000 3.044 251 T HA 0.184 4.545 4.350 0.018 0.000 0.255 251 T C 1.769 176.515 174.700 0.077 0.000 1.073 251 T CA 1.460 63.599 62.100 0.064 0.000 1.125 251 T CB -0.012 68.971 68.868 0.191 0.000 0.908 251 T HN 0.765 nan 8.240 nan 0.000 0.480 252 E N 2.019 122.301 120.200 0.137 0.000 2.038 252 E HA -0.191 4.170 4.350 0.018 0.000 0.195 252 E C 1.779 178.432 176.600 0.089 0.000 1.000 252 E CA 1.525 58.006 56.400 0.135 0.000 0.803 252 E CB -0.341 29.418 29.700 0.099 0.000 0.750 252 E HN 0.434 nan 8.360 nan 0.000 0.448 253 D N 1.269 121.720 120.400 0.084 0.000 2.097 253 D HA -0.144 4.507 4.640 0.018 0.000 0.195 253 D C 2.074 178.283 176.300 -0.152 0.000 0.989 253 D CA 0.557 54.612 54.000 0.092 0.000 0.827 253 D CB -0.452 40.523 40.800 0.293 0.000 0.966 253 D HN 0.077 nan 8.370 nan 0.000 0.456 254 L N -0.201 120.628 121.223 -0.658 0.000 1.997 254 L HA -0.300 4.051 4.340 0.018 0.000 0.216 254 L C 2.341 178.909 176.870 -0.502 0.000 1.074 254 L CA 1.638 55.766 54.840 -1.186 0.000 0.763 254 L CB -0.258 41.063 42.059 -1.230 0.000 0.890 254 L HN 0.105 nan 8.230 nan 0.000 0.434 255 Y N 0.044 120.220 120.300 -0.208 0.000 2.314 255 Y HA -0.217 4.344 4.550 0.019 0.000 0.293 255 Y C 2.396 178.257 175.900 -0.066 0.000 1.129 255 Y CA 1.204 59.236 58.100 -0.115 0.000 1.201 255 Y CB -0.478 37.934 38.460 -0.079 0.000 0.999 255 Y HN 0.310 nan 8.280 nan 0.000 0.541 256 D N -1.295 119.169 120.400 0.107 0.000 2.144 256 D HA -0.218 4.433 4.640 0.018 0.000 0.199 256 D C 1.906 178.253 176.300 0.077 0.000 0.984 256 D CA 1.175 55.219 54.000 0.073 0.000 0.834 256 D CB -0.631 40.210 40.800 0.069 0.000 0.955 256 D HN 0.351 nan 8.370 nan 0.000 0.465 257 Y N 1.591 121.858 120.300 -0.055 0.000 2.163 257 Y HA -0.166 4.394 4.550 0.017 0.000 0.288 257 Y C 2.030 177.945 175.900 0.025 0.000 1.136 257 Y CA 1.051 59.144 58.100 -0.012 0.000 1.147 257 Y CB -0.328 38.092 38.460 -0.066 0.000 0.987 257 Y HN -0.133 nan 8.280 nan 0.000 0.509 258 I N 0.551 121.035 120.570 -0.144 0.000 2.118 258 I HA -0.342 3.838 4.170 0.018 0.000 0.241 258 I C 2.124 178.183 176.117 -0.097 0.000 1.070 258 I CA 1.953 63.145 61.300 -0.181 0.000 1.327 258 I CB -1.283 36.687 38.000 -0.050 0.000 1.034 258 I HN 0.323 nan 8.210 nan 0.000 0.405 259 D N 0.841 121.219 120.400 -0.035 0.000 2.097 259 D HA -0.220 4.431 4.640 0.018 0.000 0.195 259 D C 2.170 178.417 176.300 -0.087 0.000 0.989 259 D CA 1.259 55.237 54.000 -0.036 0.000 0.827 259 D CB -0.079 40.713 40.800 -0.013 0.000 0.966 259 D HN 0.351 nan 8.370 nan 0.000 0.456 260 K N 0.077 120.394 120.400 -0.139 0.000 2.113 260 K HA -0.198 4.133 4.320 0.018 0.000 0.208 260 K C 1.199 177.546 176.600 -0.422 0.000 1.047 260 K CA 1.325 57.434 56.287 -0.297 0.000 0.928 260 K CB -0.059 32.207 32.500 -0.391 0.000 0.716 260 K HN 0.208 nan 8.250 nan 0.000 0.446 261 Y N 0.322 120.515 120.300 -0.178 0.000 2.507 261 Y HA 0.192 4.753 4.550 0.019 0.000 0.254 261 Y C 0.045 175.915 175.900 -0.050 0.000 1.171 261 Y CA -0.290 57.728 58.100 -0.137 0.000 1.238 261 Y CB 0.039 38.292 38.460 -0.346 0.000 1.148 261 Y HN 0.174 nan 8.280 nan 0.000 0.525 262 N N 1.562 120.281 118.700 0.032 0.000 2.705 262 N HA -0.234 4.517 4.740 0.018 0.000 0.255 262 N C -0.781 174.766 175.510 0.062 0.000 1.008 262 N CA 0.029 53.101 53.050 0.037 0.000 0.742 262 N CB -0.858 37.654 38.487 0.043 0.000 0.906 262 N HN 0.345 nan 8.380 nan 0.000 0.541 263 I N 1.290 121.879 120.570 0.032 0.000 2.371 263 I HA 0.063 4.243 4.170 0.018 0.000 0.290 263 I C 0.954 177.091 176.117 0.033 0.000 1.028 263 I CA -0.240 61.085 61.300 0.042 0.000 1.345 263 I CB 1.115 39.090 38.000 -0.041 0.000 1.407 263 I HN 0.182 nan 8.210 nan 0.000 0.501 264 E N 6.332 126.561 120.200 0.049 0.000 2.166 264 E HA 0.141 4.501 4.350 0.018 0.000 0.279 264 E C -0.986 175.653 176.600 0.065 0.000 1.095 264 E CA -0.729 55.703 56.400 0.053 0.000 0.888 264 E CB 0.811 30.541 29.700 0.050 0.000 1.041 264 E HN 0.325 nan 8.360 nan 0.000 0.414 265 L N 5.282 126.552 121.223 0.079 0.000 2.326 265 L HA 0.151 4.502 4.340 0.018 0.000 0.278 265 L C 0.012 176.998 176.870 0.193 0.000 1.092 265 L CA -0.066 54.845 54.840 0.119 0.000 0.810 265 L CB 1.188 43.312 42.059 0.108 0.000 1.153 265 L HN 0.524 nan 8.230 nan 0.000 0.439 266 D N 5.931 126.504 120.400 0.287 0.000 2.533 266 D HA 0.001 4.652 4.640 0.018 0.000 0.236 266 D C -1.536 174.894 176.300 0.218 0.000 1.137 266 D CA 0.062 54.203 54.000 0.236 0.000 0.867 266 D CB 1.760 42.675 40.800 0.193 0.000 1.170 266 D HN 0.562 nan 8.370 nan 0.000 0.474 267 P HA -0.284 nan 4.420 nan 0.000 0.217 267 P C 1.511 178.875 177.300 0.107 0.000 1.151 267 P CA 3.298 66.464 63.100 0.110 0.000 0.849 267 P CB -0.214 31.529 31.700 0.071 0.000 0.787 268 R N -1.472 119.074 120.500 0.077 0.000 2.082 268 R HA -0.126 4.225 4.340 0.018 0.000 0.234 268 R C 2.185 178.525 176.300 0.066 0.000 1.136 268 R CA 2.250 58.362 56.100 0.020 0.000 0.935 268 R CB -2.364 27.913 30.300 -0.039 0.000 0.842 268 R HN 0.500 nan 8.270 nan 0.000 0.430 269 F N 1.761 121.823 119.950 0.187 0.000 2.176 269 F HA -0.285 4.253 4.527 0.017 0.000 0.301 269 F C 3.095 178.974 175.800 0.131 0.000 1.071 269 F CA 1.878 59.962 58.000 0.140 0.000 1.289 269 F CB -0.954 38.089 39.000 0.072 0.000 1.028 269 F HN 0.567 nan 8.300 nan 0.000 0.494 270 N N 0.336 119.209 118.700 0.289 0.000 2.247 270 N HA -0.200 4.551 4.740 0.018 0.000 0.189 270 N C 1.206 176.815 175.510 0.166 0.000 1.009 270 N CA 1.864 55.039 53.050 0.207 0.000 0.872 270 N CB -1.482 37.090 38.487 0.141 0.000 0.980 270 N HN 0.563 nan 8.380 nan 0.000 0.436 271 D N -0.659 119.832 120.400 0.151 0.000 2.431 271 D HA 0.421 5.072 4.640 0.018 0.000 0.213 271 D C 1.387 177.766 176.300 0.130 0.000 1.130 271 D CA 0.604 54.672 54.000 0.114 0.000 0.834 271 D CB -0.106 40.739 40.800 0.074 0.000 0.985 271 D HN 0.633 nan 8.370 nan 0.000 0.504 272 I N -2.876 117.804 120.570 0.184 0.000 4.338 272 I HA 0.229 4.410 4.170 0.018 0.000 0.315 272 I C 2.223 178.482 176.117 0.236 0.000 1.262 272 I CA 0.170 61.587 61.300 0.195 0.000 1.298 272 I CB -0.718 37.400 38.000 0.197 0.000 1.257 272 I HN 0.080 nan 8.210 nan 0.000 0.444 273 L N 1.976 123.359 121.223 0.266 0.000 1.994 273 L HA 0.110 4.461 4.340 0.018 0.000 0.208 273 L C 1.960 179.006 176.870 0.293 0.000 1.071 273 L CA 1.879 56.872 54.840 0.255 0.000 0.745 273 L CB -1.121 41.040 42.059 0.170 0.000 0.892 273 L HN 0.562 nan 8.230 nan 0.000 0.431 274 G N -0.092 108.841 108.800 0.222 0.000 2.556 274 G HA2 -0.264 3.707 3.960 0.018 0.000 0.283 274 G HA3 -0.264 3.707 3.960 0.018 0.000 0.283 274 G C -0.174 174.773 174.900 0.079 0.000 1.177 274 G CA -0.089 45.079 45.100 0.113 0.000 0.978 274 G HN 0.249 nan 8.290 nan 0.000 0.554 275 R N 0.987 121.403 120.500 -0.140 0.000 2.621 275 R HA 0.667 5.018 4.340 0.018 0.000 0.292 275 R C -1.000 175.026 176.300 -0.457 0.000 0.969 275 R CA -0.661 55.353 56.100 -0.143 0.000 0.887 275 R CB 1.920 32.155 30.300 -0.109 0.000 1.180 275 R HN 0.770 nan 8.270 nan 0.000 0.450 276 H N 0.100 119.211 119.070 0.069 0.000 3.029 276 H HA 0.171 4.738 4.556 0.018 0.000 0.358 276 H C -0.286 175.069 175.328 0.044 0.000 1.129 276 H CA -0.475 55.603 56.048 0.051 0.000 1.230 276 H CB 2.271 32.068 29.762 0.058 0.000 1.827 276 H HN 0.730 nan 8.280 nan 0.000 0.530 277 S N 1.997 117.781 115.700 0.141 0.000 2.614 277 S HA 0.279 4.760 4.470 0.018 0.000 0.265 277 S C 0.536 175.175 174.600 0.065 0.000 1.303 277 S CA -0.908 57.337 58.200 0.075 0.000 1.000 277 S CB 1.642 64.861 63.200 0.031 0.000 0.935 277 S HN 0.599 nan 8.310 nan 0.000 0.551 278 R N 1.274 121.789 120.500 0.025 0.000 2.296 278 R HA 0.137 4.488 4.340 0.018 0.000 0.327 278 R C -0.438 175.803 176.300 -0.098 0.000 1.137 278 R CA -0.552 55.535 56.100 -0.020 0.000 1.020 278 R CB 0.094 30.386 30.300 -0.013 0.000 1.110 278 R HN 0.470 nan 8.270 nan 0.000 0.499 279 K N 3.226 123.553 120.400 -0.121 0.000 2.518 279 K HA -0.048 4.283 4.320 0.018 0.000 0.276 279 K C 0.172 176.587 176.600 -0.309 0.000 0.974 279 K CA 0.416 56.590 56.287 -0.188 0.000 0.986 279 K CB 0.389 32.781 32.500 -0.180 0.000 0.901 279 K HN 0.511 nan 8.250 nan 0.000 0.497 280 R N 1.046 121.391 120.500 -0.257 0.000 2.441 280 R HA 0.072 4.423 4.340 0.018 0.000 0.284 280 R C 0.945 177.140 176.300 -0.175 0.000 1.070 280 R CA -0.217 55.742 56.100 -0.234 0.000 1.047 280 R CB 0.375 30.619 30.300 -0.094 0.000 1.016 280 R HN 0.664 nan 8.270 nan 0.000 0.477 281 W N 1.678 123.070 121.300 0.152 0.000 2.331 281 W HA -0.239 4.432 4.660 0.018 0.000 0.291 281 W C 1.873 178.486 176.519 0.157 0.000 1.214 281 W CA 1.220 58.727 57.345 0.270 0.000 1.228 281 W CB -0.061 29.555 29.460 0.260 0.000 1.135 281 W HN 0.732 nan 8.180 nan 0.000 0.537 282 E N 1.624 121.968 120.200 0.241 0.000 2.219 282 E HA -0.296 4.065 4.350 0.018 0.000 0.198 282 E C 1.838 178.425 176.600 -0.021 0.000 0.998 282 E CA 1.622 58.094 56.400 0.119 0.000 0.818 282 E CB -0.727 29.015 29.700 0.070 0.000 0.741 282 E HN 0.493 nan 8.360 nan 0.000 0.477 283 R N 0.156 120.536 120.500 -0.199 0.000 2.323 283 R HA 0.012 4.362 4.340 0.018 0.000 0.198 283 R C 0.647 176.611 176.300 -0.561 0.000 0.988 283 R CA 0.749 56.608 56.100 -0.401 0.000 1.041 283 R CB -0.179 29.796 30.300 -0.541 0.000 0.926 283 R HN 0.156 nan 8.270 nan 0.000 0.476 284 F N 0.148 119.971 119.950 -0.212 0.000 2.678 284 F HA 0.301 4.839 4.527 0.019 0.000 0.305 284 F C 0.193 175.807 175.800 -0.309 0.000 1.090 284 F CA -0.612 57.154 58.000 -0.389 0.000 1.272 284 F CB 0.782 39.191 39.000 -0.985 0.000 1.060 284 F HN -0.216 nan 8.300 nan 0.000 0.576 285 V N 2.165 122.077 119.914 -0.003 0.000 2.567 285 V HA 0.357 4.488 4.120 0.018 0.000 0.289 285 V C 0.017 176.111 176.094 -0.001 0.000 1.049 285 V CA -0.531 61.774 62.300 0.008 0.000 0.969 285 V CB 0.936 32.828 31.823 0.116 0.000 0.995 285 V HN 0.402 nan 8.190 nan 0.000 0.471 286 H N 0.770 119.916 119.070 0.126 0.000 2.883 286 H HA 0.237 4.803 4.556 0.018 0.000 0.277 286 H C 0.944 176.336 175.328 0.107 0.000 1.451 286 H CA -0.096 56.007 56.048 0.091 0.000 1.157 286 H CB 1.138 30.942 29.762 0.069 0.000 1.851 286 H HN 0.456 nan 8.280 nan 0.000 0.566 287 S N -0.117 115.781 115.700 0.331 0.000 2.419 287 S HA -0.204 4.277 4.470 0.018 0.000 0.235 287 S C 1.126 175.891 174.600 0.274 0.000 1.019 287 S CA 1.559 59.892 58.200 0.222 0.000 0.982 287 S CB -0.362 62.916 63.200 0.130 0.000 0.789 287 S HN 0.585 nan 8.310 nan 0.000 0.490 288 E N 2.708 123.172 120.200 0.439 0.000 2.107 288 E HA -0.067 4.294 4.350 0.018 0.000 0.191 288 E C 1.323 178.167 176.600 0.406 0.000 0.982 288 E CA 1.244 57.872 56.400 0.379 0.000 0.809 288 E CB -0.539 29.388 29.700 0.379 0.000 0.756 288 E HN 0.917 nan 8.360 nan 0.000 0.459 289 N N 0.542 119.403 118.700 0.268 0.000 2.184 289 N HA -0.078 4.673 4.740 0.018 0.000 0.206 289 N C 1.480 176.977 175.510 -0.022 0.000 1.151 289 N CA 0.227 53.306 53.050 0.048 0.000 0.878 289 N CB -0.274 38.171 38.487 -0.070 0.000 1.014 289 N HN 0.216 nan 8.380 nan 0.000 0.512 290 Q N 0.646 120.528 119.800 0.137 0.000 2.226 290 Q HA -0.212 4.139 4.340 0.018 0.000 0.204 290 Q C 1.084 177.140 176.000 0.093 0.000 0.975 290 Q CA 1.383 57.248 55.803 0.103 0.000 0.866 290 Q CB -0.869 27.948 28.738 0.132 0.000 0.915 290 Q HN 0.638 nan 8.270 nan 0.000 0.440 291 H N 0.267 119.358 119.070 0.036 0.000 2.559 291 H HA 0.079 4.646 4.556 0.018 0.000 0.273 291 H C 1.380 176.722 175.328 0.022 0.000 1.000 291 H CA 0.690 56.758 56.048 0.033 0.000 1.195 291 H CB -0.068 29.718 29.762 0.041 0.000 1.368 291 H HN 0.359 nan 8.280 nan 0.000 0.592 292 L N 0.382 121.393 121.223 -0.354 0.000 2.575 292 L HA 0.204 4.555 4.340 0.018 0.000 0.228 292 L C 0.533 177.291 176.870 -0.187 0.000 1.075 292 L CA -0.143 54.527 54.840 -0.284 0.000 0.867 292 L CB 0.543 42.361 42.059 -0.403 0.000 1.097 292 L HN -0.078 nan 8.230 nan 0.000 0.485 293 V N 0.872 120.690 119.914 -0.160 0.000 2.649 293 V HA 0.427 4.558 4.120 0.018 0.000 0.292 293 V C 0.188 176.254 176.094 -0.047 0.000 1.055 293 V CA -0.211 62.013 62.300 -0.127 0.000 1.023 293 V CB 1.158 32.959 31.823 -0.036 0.000 0.992 293 V HN 0.433 nan 8.190 nan 0.000 0.480 294 S N 3.060 118.729 115.700 -0.052 0.000 2.567 294 S HA 0.467 4.948 4.470 0.018 0.000 0.270 294 S C -2.515 172.076 174.600 -0.014 0.000 1.152 294 S CA -1.175 57.021 58.200 -0.007 0.000 0.835 294 S CB 1.763 64.975 63.200 0.021 0.000 1.115 294 S HN 0.351 nan 8.310 nan 0.000 0.459 295 P HA -0.222 nan 4.420 nan 0.000 0.217 295 P C 1.478 178.788 177.300 0.016 0.000 1.151 295 P CA 1.759 64.870 63.100 0.019 0.000 0.849 295 P CB 0.040 31.754 31.700 0.023 0.000 0.787 296 E N -0.311 119.911 120.200 0.038 0.000 2.051 296 E HA -0.106 4.255 4.350 0.018 0.000 0.189 296 E C 2.101 178.672 176.600 -0.049 0.000 0.979 296 E CA 1.313 57.778 56.400 0.108 0.000 0.803 296 E CB -1.311 28.489 29.700 0.166 0.000 0.761 296 E HN 0.093 nan 8.360 nan 0.000 0.451 297 A N 2.120 124.861 122.820 -0.131 0.000 1.927 297 A HA -0.176 4.155 4.320 0.018 0.000 0.220 297 A C 2.446 179.687 177.584 -0.572 0.000 1.185 297 A CA 1.735 53.432 52.037 -0.565 0.000 0.639 297 A CB -0.852 17.924 19.000 -0.374 0.000 0.820 297 A HN 0.252 nan 8.150 nan 0.000 0.451 298 L N -1.247 119.750 121.223 -0.377 0.000 2.131 298 L HA -0.100 4.251 4.340 0.018 0.000 0.206 298 L C 2.364 179.017 176.870 -0.361 0.000 1.087 298 L CA 1.277 55.850 54.840 -0.445 0.000 0.767 298 L CB -0.529 41.417 42.059 -0.188 0.000 0.917 298 L HN 0.371 nan 8.230 nan 0.000 0.441 299 D N 0.275 120.586 120.400 -0.149 0.000 2.078 299 D HA -0.265 4.386 4.640 0.018 0.000 0.193 299 D C 2.006 178.231 176.300 -0.125 0.000 0.990 299 D CA 1.320 55.315 54.000 -0.008 0.000 0.827 299 D CB -0.100 40.815 40.800 0.192 0.000 0.975 299 D HN 0.129 nan 8.370 nan 0.000 0.451 300 F N 1.038 120.628 119.950 -0.600 0.000 2.043 300 F HA -0.215 4.323 4.527 0.018 0.000 0.297 300 F C 2.161 177.580 175.800 -0.635 0.000 1.118 300 F CA 1.545 58.984 58.000 -0.936 0.000 1.202 300 F CB -1.184 37.047 39.000 -1.281 0.000 0.965 300 F HN 0.133 nan 8.300 nan 0.000 0.482 301 L N 0.914 121.583 121.223 -0.924 0.000 2.043 301 L HA -0.255 4.095 4.340 0.018 0.000 0.212 301 L C 2.007 178.390 176.870 -0.811 0.000 1.075 301 L CA 2.639 56.843 54.840 -1.061 0.000 0.752 301 L CB -1.391 39.959 42.059 -1.182 0.000 0.891 301 L HN 0.352 nan 8.230 nan 0.000 0.432 302 D N -1.010 119.037 120.400 -0.589 0.000 2.178 302 D HA -0.186 4.465 4.640 0.018 0.000 0.201 302 D C 1.829 178.059 176.300 -0.117 0.000 0.980 302 D CA 1.104 55.003 54.000 -0.169 0.000 0.842 302 D CB 0.064 40.926 40.800 0.103 0.000 0.948 302 D HN 0.323 nan 8.370 nan 0.000 0.472 303 K N -0.217 120.067 120.400 -0.193 0.000 2.432 303 K HA 0.032 4.363 4.320 0.018 0.000 0.196 303 K C 1.927 178.429 176.600 -0.163 0.000 1.038 303 K CA 0.217 56.441 56.287 -0.104 0.000 0.986 303 K CB 0.327 32.816 32.500 -0.018 0.000 0.782 303 K HN 0.352 nan 8.250 nan 0.000 0.485 304 L N 0.331 121.349 121.223 -0.341 0.000 2.145 304 L HA 0.054 4.405 4.340 0.018 0.000 0.201 304 L C 1.174 177.911 176.870 -0.223 0.000 1.075 304 L CA 0.409 55.053 54.840 -0.328 0.000 0.773 304 L CB -0.102 41.614 42.059 -0.571 0.000 0.936 304 L HN 0.025 nan 8.230 nan 0.000 0.451 305 L N 2.470 123.516 121.223 -0.295 0.000 2.399 305 L HA 0.169 4.520 4.340 0.018 0.000 0.257 305 L C -0.388 176.508 176.870 0.043 0.000 1.236 305 L CA -0.104 54.560 54.840 -0.293 0.000 1.144 305 L CB -0.419 41.408 42.059 -0.388 0.000 1.379 305 L HN 0.154 nan 8.230 nan 0.000 0.414 306 R N 0.846 121.452 120.500 0.177 0.000 2.562 306 R HA 0.228 4.579 4.340 0.018 0.000 0.298 306 R C 0.269 176.551 176.300 -0.030 0.000 0.961 306 R CA -0.796 55.339 56.100 0.058 0.000 0.881 306 R CB 1.251 31.572 30.300 0.035 0.000 1.159 306 R HN 0.174 nan 8.270 nan 0.000 0.450 307 Y N 0.310 120.512 120.300 -0.162 0.000 2.081 307 Y HA -0.217 4.343 4.550 0.018 0.000 0.280 307 Y C 1.176 176.483 175.900 -0.987 0.000 1.163 307 Y CA 1.555 59.281 58.100 -0.624 0.000 1.135 307 Y CB -0.082 38.014 38.460 -0.607 0.000 0.970 307 Y HN 0.458 nan 8.280 nan 0.000 0.498 308 D N 0.611 120.736 120.400 -0.458 0.000 2.389 308 D HA -0.083 4.567 4.640 0.018 0.000 0.263 308 D C 1.268 177.481 176.300 -0.145 0.000 1.255 308 D CA 0.176 54.031 54.000 -0.242 0.000 0.914 308 D CB 0.128 40.957 40.800 0.049 0.000 1.116 308 D HN 0.509 nan 8.370 nan 0.000 0.502 309 H N 2.589 121.614 119.070 -0.075 0.000 2.491 309 H HA -0.088 4.480 4.556 0.019 0.000 0.290 309 H C 0.980 176.338 175.328 0.050 0.000 1.050 309 H CA 0.647 56.681 56.048 -0.023 0.000 1.309 309 H CB 0.094 29.836 29.762 -0.034 0.000 1.392 309 H HN 0.519 nan 8.280 nan 0.000 0.554 310 Q N 1.103 120.770 119.800 -0.222 0.000 2.369 310 Q HA -0.041 4.309 4.340 0.018 0.000 0.206 310 Q C 1.807 177.814 176.000 0.013 0.000 0.963 310 Q CA 1.246 57.018 55.803 -0.051 0.000 0.894 310 Q CB 0.310 29.027 28.738 -0.035 0.000 0.965 310 Q HN 0.608 nan 8.270 nan 0.000 0.475 311 S N -0.948 114.758 115.700 0.011 0.000 2.540 311 S HA 0.184 4.665 4.470 0.018 0.000 0.218 311 S C 0.433 175.057 174.600 0.040 0.000 0.977 311 S CA -0.554 57.664 58.200 0.030 0.000 0.918 311 S CB 0.358 63.577 63.200 0.030 0.000 0.806 311 S HN 0.093 nan 8.310 nan 0.000 0.496 312 R N 0.826 121.356 120.500 0.049 0.000 2.707 312 R HA 0.443 4.794 4.340 0.018 0.000 0.270 312 R C -0.125 176.209 176.300 0.058 0.000 1.083 312 R CA -0.460 55.670 56.100 0.051 0.000 1.182 312 R CB 0.359 30.705 30.300 0.077 0.000 1.084 312 R HN 0.295 nan 8.270 nan 0.000 0.528 313 L N 1.314 122.569 121.223 0.054 0.000 2.461 313 L HA 0.070 4.421 4.340 0.018 0.000 0.272 313 L C 1.044 177.973 176.870 0.099 0.000 1.197 313 L CA -0.085 54.809 54.840 0.091 0.000 0.836 313 L CB 0.406 42.548 42.059 0.139 0.000 1.105 313 L HN 0.774 nan 8.230 nan 0.000 0.477 314 T N -0.760 113.851 114.554 0.095 0.000 2.828 314 T HA 0.333 4.694 4.350 0.018 0.000 0.290 314 T C 1.137 175.914 174.700 0.128 0.000 1.019 314 T CA -0.237 61.922 62.100 0.099 0.000 1.031 314 T CB 1.455 70.345 68.868 0.037 0.000 1.001 314 T HN 0.647 nan 8.240 nan 0.000 0.531 315 A N 1.210 124.126 122.820 0.161 0.000 1.883 315 A HA -0.097 4.234 4.320 0.018 0.000 0.217 315 A C 2.418 180.029 177.584 0.045 0.000 1.186 315 A CA 1.863 53.960 52.037 0.100 0.000 0.624 315 A CB -0.943 18.096 19.000 0.066 0.000 0.822 315 A HN 0.804 nan 8.150 nan 0.000 0.444 316 R N 0.373 120.907 120.500 0.057 0.000 2.083 316 R HA -0.150 4.201 4.340 0.018 0.000 0.237 316 R C 1.885 178.217 176.300 0.053 0.000 1.137 316 R CA 2.274 58.393 56.100 0.032 0.000 0.951 316 R CB -0.867 29.459 30.300 0.043 0.000 0.851 316 R HN 0.715 nan 8.270 nan 0.000 0.434 317 E N -0.560 119.687 120.200 0.080 0.000 2.058 317 E HA -0.188 4.173 4.350 0.018 0.000 0.194 317 E C 1.923 178.639 176.600 0.194 0.000 0.997 317 E CA 1.536 58.008 56.400 0.120 0.000 0.801 317 E CB -0.279 29.490 29.700 0.116 0.000 0.746 317 E HN 0.477 nan 8.360 nan 0.000 0.450 318 A N 0.971 123.929 122.820 0.230 0.000 1.908 318 A HA -0.225 4.106 4.320 0.018 0.000 0.218 318 A C 2.131 179.866 177.584 0.252 0.000 1.181 318 A CA 1.668 53.935 52.037 0.383 0.000 0.627 318 A CB -0.548 18.730 19.000 0.464 0.000 0.818 318 A HN 0.185 nan 8.150 nan 0.000 0.445 319 M N -0.936 118.679 119.600 0.026 0.000 2.460 319 M HA -0.101 4.390 4.480 0.018 0.000 0.263 319 M C 1.019 177.447 176.300 0.213 0.000 1.071 319 M CA 1.146 56.379 55.300 -0.111 0.000 1.096 319 M CB -0.161 32.261 32.600 -0.297 0.000 1.408 319 M HN 0.415 nan 8.290 nan 0.000 0.463 320 E N -1.000 119.333 120.200 0.221 0.000 2.465 320 E HA 0.055 4.415 4.350 0.018 0.000 0.195 320 E C 0.148 176.890 176.600 0.238 0.000 1.028 320 E CA -0.182 56.347 56.400 0.215 0.000 0.899 320 E CB 0.297 30.080 29.700 0.139 0.000 1.032 320 E HN 0.302 nan 8.360 nan 0.000 0.468 321 H N 0.609 119.811 119.070 0.220 0.000 2.562 321 H HA 0.080 4.647 4.556 0.018 0.000 0.352 321 H C -1.762 173.616 175.328 0.083 0.000 1.125 321 H CA -1.941 54.177 56.048 0.118 0.000 1.379 321 H CB 1.495 31.272 29.762 0.025 0.000 1.464 321 H HN -0.141 nan 8.280 nan 0.000 0.563 322 P HA -0.213 nan 4.420 nan 0.000 0.217 322 P C 1.140 178.482 177.300 0.071 0.000 1.148 322 P CA 1.199 64.245 63.100 -0.090 0.000 0.834 322 P CB -0.244 31.276 31.700 -0.301 0.000 0.783 323 Y N -0.891 119.411 120.300 0.003 0.000 2.298 323 Y HA -0.189 4.372 4.550 0.018 0.000 0.287 323 Y C 1.449 176.985 175.900 -0.606 0.000 1.164 323 Y CA 1.474 59.297 58.100 -0.461 0.000 1.229 323 Y CB -0.716 37.140 38.460 -1.006 0.000 0.977 323 Y HN -0.093 nan 8.280 nan 0.000 0.538 324 F N -3.368 116.532 119.950 -0.084 0.000 2.704 324 F HA 0.091 4.629 4.527 0.018 0.000 0.304 324 F C 1.735 177.456 175.800 -0.132 0.000 1.094 324 F CA -0.601 57.276 58.000 -0.204 0.000 1.275 324 F CB -1.058 37.881 39.000 -0.101 0.000 1.073 324 F HN -0.093 nan 8.300 nan 0.000 0.586 325 Y N 1.879 122.158 120.300 -0.035 0.000 2.038 325 Y HA -0.436 4.125 4.550 0.018 0.000 0.266 325 Y C 2.575 178.437 175.900 -0.064 0.000 1.220 325 Y CA 2.509 60.583 58.100 -0.044 0.000 1.107 325 Y CB -1.042 37.391 38.460 -0.045 0.000 0.932 325 Y HN 0.039 nan 8.280 nan 0.000 0.500 326 T N -0.640 113.935 114.554 0.036 0.000 2.652 326 T HA -0.211 4.150 4.350 0.018 0.000 0.267 326 T C 2.135 176.816 174.700 -0.031 0.000 1.039 326 T CA 1.863 63.966 62.100 0.005 0.000 1.153 326 T CB -1.017 67.904 68.868 0.088 0.000 0.863 326 T HN 0.198 nan 8.240 nan 0.000 0.428 327 V N 1.749 121.593 119.914 -0.117 0.000 2.233 327 V HA -0.170 3.961 4.120 0.018 0.000 0.247 327 V C 2.782 178.720 176.094 -0.260 0.000 1.050 327 V CA 1.957 64.145 62.300 -0.188 0.000 1.010 327 V CB -0.952 30.666 31.823 -0.341 0.000 0.637 327 V HN 0.493 nan 8.190 nan 0.000 0.444 328 V N 0.984 120.662 119.914 -0.392 0.000 2.546 328 V HA -0.152 3.979 4.120 0.018 0.000 0.254 328 V C 1.659 177.626 176.094 -0.211 0.000 1.076 328 V CA 2.209 64.284 62.300 -0.375 0.000 1.087 328 V CB -1.259 30.386 31.823 -0.297 0.000 0.674 328 V HN 0.576 nan 8.190 nan 0.000 0.470 329 K N 0.421 120.706 120.400 -0.191 0.000 2.083 329 K HA 0.539 4.870 4.320 0.018 0.000 0.246 329 K C -0.126 176.425 176.600 -0.082 0.000 1.160 329 K CA 0.794 56.992 56.287 -0.148 0.000 1.060 329 K CB -1.539 30.855 32.500 -0.175 0.000 1.417 329 K HN 1.088 nan 8.250 nan 0.000 0.329 330 D N 0.000 120.359 120.400 -0.068 0.000 6.856 330 D HA 0.000 4.651 4.640 0.018 0.000 0.175 330 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 330 D CB 0.000 40.803 40.800 0.005 0.000 0.688 330 D HN 0.000 nan 8.370 nan 0.000 0.683