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 22gs_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLFGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.099 177.300 -0.336 0.000 1.155 2 P CA 0.000 62.908 63.100 -0.320 0.000 0.800 2 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 3 Y N -0.344 119.926 120.300 -0.050 0.000 2.409 3 Y HA 0.683 5.238 4.550 0.008 0.000 0.339 3 Y C 0.181 175.978 175.900 -0.173 0.000 1.033 3 Y CA -0.216 57.766 58.100 -0.197 0.000 1.094 3 Y CB 2.242 40.694 38.460 -0.013 0.000 1.210 3 Y HN 0.113 nan 8.280 nan 0.000 0.456 4 T N 2.691 117.091 114.554 -0.257 0.000 2.928 4 T HA 0.460 4.814 4.350 0.008 0.000 0.296 4 T C -1.221 173.362 174.700 -0.195 0.000 1.000 4 T CA -0.723 61.306 62.100 -0.117 0.000 0.989 4 T CB 1.145 69.946 68.868 -0.111 0.000 1.005 4 T HN 0.541 nan 8.240 nan 0.000 0.442 5 V N 2.609 122.580 119.914 0.095 0.000 2.417 5 V HA 0.839 4.964 4.120 0.008 0.000 0.291 5 V C -0.795 175.376 176.094 0.129 0.000 1.024 5 V CA -0.544 61.855 62.300 0.166 0.000 0.861 5 V CB 1.378 33.341 31.823 0.234 0.000 0.985 5 V HN 0.642 nan 8.190 nan 0.000 0.436 6 V N 7.820 127.783 119.914 0.083 0.000 2.347 6 V HA 0.622 4.747 4.120 0.008 0.000 0.280 6 V C -0.549 175.592 176.094 0.078 0.000 1.021 6 V CA -0.268 62.068 62.300 0.059 0.000 0.847 6 V CB 0.665 32.503 31.823 0.025 0.000 0.990 6 V HN 0.975 nan 8.190 nan 0.000 0.444 7 Y N 4.378 124.575 120.300 -0.171 0.000 2.725 7 Y HA 0.642 5.195 4.550 0.007 0.000 0.333 7 Y C -0.821 174.879 175.900 -0.334 0.000 1.242 7 Y CA -1.954 55.953 58.100 -0.322 0.000 1.059 7 Y CB 1.539 39.935 38.460 -0.106 0.000 1.306 7 Y HN 0.471 nan 8.280 nan 0.000 0.454 8 F N 3.721 123.270 119.950 -0.669 0.000 2.403 8 F HA 0.364 4.896 4.527 0.008 0.000 0.320 8 F C -1.675 173.938 175.800 -0.311 0.000 1.176 8 F CA -2.086 55.605 58.000 -0.515 0.000 1.206 8 F CB 0.013 38.599 39.000 -0.691 0.000 1.235 8 F HN 0.185 nan 8.300 nan 0.000 0.565 9 P HA 0.125 nan 4.420 nan 0.000 0.230 9 P C -0.903 176.420 177.300 0.039 0.000 1.791 9 P CA 0.312 63.443 63.100 0.053 0.000 1.020 9 P CB -0.216 31.511 31.700 0.045 0.000 1.977 10 V N -0.962 118.993 119.914 0.069 0.000 3.188 10 V HA 0.472 4.597 4.120 0.008 0.000 0.305 10 V C 1.200 177.439 176.094 0.241 0.000 1.232 10 V CA -1.158 61.199 62.300 0.096 0.000 1.043 10 V CB 2.440 34.299 31.823 0.061 0.000 1.068 10 V HN -0.034 nan 8.190 nan 0.000 0.439 11 R N 1.331 121.931 120.500 0.167 0.000 2.052 11 R HA 0.289 4.633 4.340 0.008 0.000 0.226 11 R C 1.771 178.246 176.300 0.293 0.000 1.145 11 R CA 1.248 57.456 56.100 0.179 0.000 0.952 11 R CB -0.833 29.477 30.300 0.017 0.000 0.847 11 R HN 1.408 nan 8.270 nan 0.000 0.431 12 G N 1.504 110.469 108.800 0.274 0.000 2.684 12 G HA2 -0.413 3.552 3.960 0.008 0.000 0.342 12 G HA3 -0.413 3.552 3.960 0.008 0.000 0.342 12 G C 0.605 175.627 174.900 0.203 0.000 1.316 12 G CA 1.005 46.296 45.100 0.319 0.000 0.994 12 G HN 0.399 nan 8.290 nan 0.000 0.541 13 R N -0.785 119.818 120.500 0.172 0.000 2.323 13 R HA 0.169 4.513 4.340 0.008 0.000 0.198 13 R C 1.901 178.056 176.300 -0.242 0.000 0.988 13 R CA 0.754 56.836 56.100 -0.030 0.000 1.041 13 R CB -0.361 29.936 30.300 -0.004 0.000 0.926 13 R HN 0.388 nan 8.270 nan 0.000 0.476 14 C N -0.952 118.151 119.300 -0.329 0.000 3.070 14 C HA 0.294 4.758 4.460 0.008 0.000 0.280 14 C C 2.447 177.384 174.990 -0.088 0.000 1.264 14 C CA -0.199 58.619 59.018 -0.333 0.000 1.690 14 C CB 0.057 27.497 27.740 -0.500 0.000 2.049 14 C HN 0.537 nan 8.230 nan 0.000 0.636 15 A N 1.367 124.213 122.820 0.043 0.000 1.865 15 A HA -0.061 4.263 4.320 0.008 0.000 0.217 15 A C 2.358 180.009 177.584 0.112 0.000 1.191 15 A CA 2.315 54.460 52.037 0.181 0.000 0.623 15 A CB -0.924 18.210 19.000 0.223 0.000 0.826 15 A HN 0.556 nan 8.150 nan 0.000 0.444 16 A N 0.144 122.980 122.820 0.026 0.000 1.877 16 A HA -0.002 4.323 4.320 0.008 0.000 0.216 16 A C 2.146 179.631 177.584 -0.164 0.000 1.186 16 A CA 1.784 53.819 52.037 -0.005 0.000 0.620 16 A CB -0.873 18.137 19.000 0.015 0.000 0.822 16 A HN 1.088 nan 8.150 nan 0.000 0.443 17 L N -1.918 119.149 121.223 -0.261 0.000 2.201 17 L HA 0.003 4.348 4.340 0.008 0.000 0.212 17 L C 2.155 178.658 176.870 -0.612 0.000 1.105 17 L CA 1.945 56.513 54.840 -0.453 0.000 0.775 17 L CB -0.629 41.126 42.059 -0.507 0.000 0.913 17 L HN 0.176 nan 8.230 nan 0.000 0.440 18 R N -0.256 119.949 120.500 -0.491 0.000 2.073 18 R HA 0.066 4.410 4.340 0.008 0.000 0.229 18 R C 2.312 178.107 176.300 -0.842 0.000 1.120 18 R CA 1.780 57.471 56.100 -0.681 0.000 0.967 18 R CB -0.444 29.816 30.300 -0.068 0.000 0.862 18 R HN 0.394 nan 8.270 nan 0.000 0.436 19 M N 0.547 119.855 119.600 -0.486 0.000 2.108 19 M HA -0.197 4.287 4.480 0.008 0.000 0.261 19 M C 2.386 178.297 176.300 -0.648 0.000 1.066 19 M CA 1.558 56.609 55.300 -0.416 0.000 1.107 19 M CB -0.380 32.225 32.600 0.007 0.000 1.356 19 M HN 0.241 nan 8.290 nan 0.000 0.406 20 L N 0.683 121.332 121.223 -0.956 0.000 1.994 20 L HA -0.237 4.107 4.340 0.008 0.000 0.208 20 L C 2.293 178.658 176.870 -0.842 0.000 1.071 20 L CA 1.477 55.444 54.840 -1.454 0.000 0.745 20 L CB -0.259 41.114 42.059 -1.143 0.000 0.892 20 L HN 0.254 nan 8.230 nan 0.000 0.431 21 L N -0.223 120.527 121.223 -0.787 0.000 2.012 21 L HA -0.238 4.107 4.340 0.008 0.000 0.210 21 L C 2.854 179.535 176.870 -0.315 0.000 1.073 21 L CA 1.325 55.790 54.840 -0.626 0.000 0.748 21 L CB -0.878 40.525 42.059 -1.093 0.000 0.891 21 L HN 0.410 nan 8.230 nan 0.000 0.431 22 A N -0.185 122.401 122.820 -0.391 0.000 1.877 22 A HA -0.294 4.030 4.320 0.008 0.000 0.216 22 A C 1.995 179.533 177.584 -0.076 0.000 1.186 22 A CA 2.179 54.151 52.037 -0.108 0.000 0.620 22 A CB -0.718 18.000 19.000 -0.469 0.000 0.822 22 A HN 0.423 nan 8.150 nan 0.000 0.443 23 D N -1.101 119.211 120.400 -0.147 0.000 2.218 23 D HA -0.104 4.540 4.640 0.008 0.000 0.204 23 D C 1.744 178.041 176.300 -0.005 0.000 0.976 23 D CA 0.931 54.923 54.000 -0.012 0.000 0.853 23 D CB -0.011 40.863 40.800 0.123 0.000 0.939 23 D HN 0.301 nan 8.370 nan 0.000 0.481 24 Q N -0.631 119.122 119.800 -0.078 0.000 2.403 24 Q HA 0.205 4.550 4.340 0.008 0.000 0.203 24 Q C 1.223 177.230 176.000 0.011 0.000 0.932 24 Q CA 0.650 56.431 55.803 -0.037 0.000 0.945 24 Q CB 0.472 29.153 28.738 -0.095 0.000 1.045 24 Q HN 0.369 nan 8.270 nan 0.000 0.511 25 G N 1.431 110.251 108.800 0.033 0.000 2.198 25 G HA2 -0.230 3.735 3.960 0.008 0.000 0.260 25 G HA3 -0.230 3.735 3.960 0.008 0.000 0.260 25 G C 0.006 174.972 174.900 0.110 0.000 1.025 25 G CA 0.086 45.228 45.100 0.071 0.000 0.769 25 G HN 0.183 nan 8.290 nan 0.000 0.507 26 Q N 0.104 119.995 119.800 0.151 0.000 2.230 26 Q HA 0.611 4.955 4.340 0.008 0.000 0.248 26 Q C 0.243 176.476 176.000 0.389 0.000 0.915 26 Q CA -0.151 55.803 55.803 0.251 0.000 0.900 26 Q CB 1.629 30.527 28.738 0.266 0.000 1.229 26 Q HN 0.318 nan 8.270 nan 0.000 0.439 27 S N 1.869 117.774 115.700 0.342 0.000 2.541 27 S HA 0.712 5.187 4.470 0.008 0.000 0.283 27 S C -0.643 174.245 174.600 0.480 0.000 1.196 27 S CA -0.799 57.570 58.200 0.281 0.000 1.062 27 S CB 0.566 63.829 63.200 0.105 0.000 1.009 27 S HN 0.588 nan 8.310 nan 0.000 0.502 28 W N 1.497 122.862 121.300 0.109 0.000 3.075 28 W HA 0.781 5.446 4.660 0.008 0.000 0.334 28 W C -1.401 175.157 176.519 0.064 0.000 1.243 28 W CA -1.122 56.297 57.345 0.123 0.000 1.170 28 W CB 0.723 30.276 29.460 0.155 0.000 1.452 28 W HN 0.496 nan 8.180 nan 0.000 0.572 29 K N 1.468 121.997 120.400 0.215 0.000 2.207 29 K HA 0.416 4.740 4.320 0.008 0.000 0.255 29 K C -0.835 175.872 176.600 0.178 0.000 0.941 29 K CA -0.203 56.121 56.287 0.063 0.000 0.825 29 K CB 1.650 34.173 32.500 0.039 0.000 1.119 29 K HN 0.430 nan 8.250 nan 0.000 0.430 30 E N 3.061 123.321 120.200 0.100 0.000 2.133 30 E HA 0.183 4.537 4.350 0.008 0.000 0.274 30 E C -0.822 175.840 176.600 0.103 0.000 0.930 30 E CA -0.579 55.924 56.400 0.172 0.000 0.770 30 E CB 1.610 31.411 29.700 0.169 0.000 1.104 30 E HN 0.518 nan 8.360 nan 0.000 0.403 31 E N 2.396 122.657 120.200 0.103 0.000 2.073 31 E HA 0.241 4.596 4.350 0.008 0.000 0.269 31 E C -0.631 176.009 176.600 0.067 0.000 0.917 31 E CA -0.672 55.767 56.400 0.066 0.000 0.757 31 E CB 1.824 31.552 29.700 0.047 0.000 1.111 31 E HN 0.167 nan 8.360 nan 0.000 0.410 32 V N 3.673 123.623 119.914 0.061 0.000 2.461 32 V HA 0.163 4.287 4.120 0.008 0.000 0.275 32 V C 0.324 176.442 176.094 0.040 0.000 1.047 32 V CA -0.568 61.764 62.300 0.054 0.000 0.955 32 V CB 1.438 33.299 31.823 0.062 0.000 0.988 32 V HN 0.308 nan 8.190 nan 0.000 0.471 33 V N 5.019 124.934 119.914 0.001 0.000 2.347 33 V HA 0.367 4.492 4.120 0.008 0.000 0.280 33 V C 0.587 176.783 176.094 0.170 0.000 1.021 33 V CA -0.474 61.853 62.300 0.045 0.000 0.847 33 V CB 1.734 33.490 31.823 -0.110 0.000 0.990 33 V HN 1.043 nan 8.190 nan 0.000 0.444 34 T N 1.632 116.293 114.554 0.179 0.000 2.882 34 T HA 0.282 4.636 4.350 0.008 0.000 0.287 34 T C 1.236 176.082 174.700 0.244 0.000 1.014 34 T CA -0.080 62.124 62.100 0.174 0.000 1.049 34 T CB 1.781 70.718 68.868 0.114 0.000 1.001 34 T HN 0.276 nan 8.240 nan 0.000 0.525 35 V N 1.601 121.612 119.914 0.162 0.000 2.469 35 V HA -0.174 3.950 4.120 0.008 0.000 0.251 35 V C 2.318 178.529 176.094 0.195 0.000 1.064 35 V CA 2.370 64.763 62.300 0.155 0.000 1.066 35 V CB -0.984 30.862 31.823 0.038 0.000 0.667 35 V HN 0.992 nan 8.190 nan 0.000 0.461 36 E N -0.201 120.082 120.200 0.139 0.000 2.031 36 E HA -0.188 4.167 4.350 0.008 0.000 0.193 36 E C 2.216 178.898 176.600 0.136 0.000 0.994 36 E CA 2.027 58.493 56.400 0.110 0.000 0.800 36 E CB -0.718 29.028 29.700 0.076 0.000 0.752 36 E HN 0.591 nan 8.360 nan 0.000 0.447 37 T N 0.639 115.293 114.554 0.167 0.000 2.720 37 T HA -0.206 4.148 4.350 0.008 0.000 0.268 37 T C 1.257 176.100 174.700 0.239 0.000 1.037 37 T CA 1.159 63.362 62.100 0.173 0.000 1.144 37 T CB -0.411 68.565 68.868 0.180 0.000 0.864 37 T HN 0.386 nan 8.240 nan 0.000 0.444 38 W N 1.760 123.137 121.300 0.128 0.000 2.358 38 W HA -0.140 4.524 4.660 0.008 0.000 0.303 38 W C 1.972 178.549 176.519 0.098 0.000 1.208 38 W CA 1.079 58.525 57.345 0.167 0.000 1.274 38 W CB -0.168 29.480 29.460 0.315 0.000 1.138 38 W HN 0.353 nan 8.180 nan 0.000 0.515 39 Q N -0.007 119.878 119.800 0.141 0.000 2.364 39 Q HA -0.203 4.141 4.340 0.008 0.000 0.207 39 Q C 2.077 178.044 176.000 -0.055 0.000 0.970 39 Q CA 0.990 56.792 55.803 -0.001 0.000 0.888 39 Q CB -0.282 28.492 28.738 0.060 0.000 0.951 39 Q HN 0.350 nan 8.270 nan 0.000 0.469 40 E N -0.158 120.023 120.200 -0.031 0.000 2.110 40 E HA -0.197 4.158 4.350 0.008 0.000 0.193 40 E C 1.252 177.793 176.600 -0.098 0.000 0.988 40 E CA 1.423 57.799 56.400 -0.040 0.000 0.804 40 E CB 0.069 29.763 29.700 -0.010 0.000 0.745 40 E HN 0.462 nan 8.360 nan 0.000 0.458 41 G N -0.148 108.541 108.800 -0.185 0.000 2.308 41 G HA2 -0.368 3.597 3.960 0.008 0.000 0.221 41 G HA3 -0.368 3.597 3.960 0.008 0.000 0.221 41 G C 1.318 176.088 174.900 -0.217 0.000 1.032 41 G CA 1.049 46.001 45.100 -0.246 0.000 0.623 41 G HN 0.466 nan 8.290 nan 0.000 0.506 42 S N 0.750 116.371 115.700 -0.131 0.000 2.356 42 S HA 0.071 4.545 4.470 0.008 0.000 0.223 42 S C 2.255 176.802 174.600 -0.089 0.000 1.032 42 S CA 1.435 59.581 58.200 -0.090 0.000 1.005 42 S CB -0.419 62.755 63.200 -0.044 0.000 0.867 42 S HN 0.655 nan 8.310 nan 0.000 0.449 43 L N 1.711 122.888 121.223 -0.076 0.000 1.970 43 L HA -0.172 4.172 4.340 0.008 0.000 0.212 43 L C 2.885 179.712 176.870 -0.071 0.000 1.071 43 L CA 2.253 57.094 54.840 0.002 0.000 0.751 43 L CB -0.563 41.577 42.059 0.136 0.000 0.889 43 L HN 0.439 nan 8.230 nan 0.000 0.432 44 K N -0.200 119.938 120.400 -0.436 0.000 2.044 44 K HA -0.248 4.077 4.320 0.008 0.000 0.210 44 K C 1.929 178.399 176.600 -0.216 0.000 1.049 44 K CA 1.702 57.634 56.287 -0.591 0.000 0.927 44 K CB -0.166 31.627 32.500 -1.177 0.000 0.713 44 K HN 0.437 nan 8.250 nan 0.000 0.443 45 A N 0.914 123.613 122.820 -0.200 0.000 1.940 45 A HA -0.168 4.157 4.320 0.008 0.000 0.219 45 A C 2.061 179.592 177.584 -0.088 0.000 1.176 45 A CA 2.271 54.234 52.037 -0.124 0.000 0.631 45 A CB -0.671 18.264 19.000 -0.108 0.000 0.814 45 A HN 0.604 nan 8.150 nan 0.000 0.446 46 S N -1.849 113.818 115.700 -0.056 0.000 2.522 46 S HA 0.029 4.504 4.470 0.008 0.000 0.227 46 S C 0.627 175.212 174.600 -0.025 0.000 0.986 46 S CA 0.232 58.420 58.200 -0.021 0.000 0.929 46 S CB -1.100 62.116 63.200 0.027 0.000 0.769 46 S HN 0.438 nan 8.310 nan 0.000 0.529 47 C N 2.592 121.866 119.300 -0.044 0.000 2.514 47 C HA 0.385 4.850 4.460 0.008 0.000 0.392 47 C C 1.854 176.522 174.990 -0.536 0.000 1.294 47 C CA -0.779 58.110 59.018 -0.217 0.000 1.957 47 C CB 0.089 27.886 27.740 0.094 0.000 2.541 47 C HN 0.617 nan 8.230 nan 0.000 0.569 48 L N 3.115 123.650 121.223 -1.148 0.000 2.010 48 L HA -0.146 4.198 4.340 0.008 0.000 0.219 48 L C 1.238 177.602 176.870 -0.844 0.000 1.077 48 L CA 2.388 56.634 54.840 -0.991 0.000 0.773 48 L CB -0.492 40.824 42.059 -1.237 0.000 0.892 48 L HN 0.718 nan 8.230 nan 0.000 0.436 49 F N -0.221 119.551 119.950 -0.297 0.000 2.708 49 F HA 0.465 4.997 4.527 0.009 0.000 0.300 49 F C 1.599 177.387 175.800 -0.020 0.000 1.118 49 F CA -0.026 57.914 58.000 -0.101 0.000 1.307 49 F CB -0.381 38.595 39.000 -0.040 0.000 0.986 49 F HN 0.169 nan 8.300 nan 0.000 0.522 50 G N 0.816 109.652 108.800 0.060 0.000 2.225 50 G HA2 -0.263 3.701 3.960 0.008 0.000 0.267 50 G HA3 -0.263 3.701 3.960 0.008 0.000 0.267 50 G C 0.048 175.183 174.900 0.392 0.000 1.024 50 G CA 0.248 45.439 45.100 0.151 0.000 0.784 50 G HN 0.439 nan 8.290 nan 0.000 0.507 51 Q N -1.710 118.340 119.800 0.417 0.000 2.565 51 Q HA 0.748 5.093 4.340 0.008 0.000 0.294 51 Q C -0.334 175.903 176.000 0.394 0.000 1.005 51 Q CA -1.020 55.067 55.803 0.474 0.000 0.771 51 Q CB 1.811 30.746 28.738 0.328 0.000 1.486 51 Q HN 0.218 nan 8.270 nan 0.000 0.422 52 L N 1.428 122.766 121.223 0.192 0.000 2.313 52 L HA 0.631 4.975 4.340 0.008 0.000 0.268 52 L C -2.153 174.866 176.870 0.248 0.000 1.010 52 L CA -2.104 52.812 54.840 0.127 0.000 0.814 52 L CB 1.357 43.216 42.059 -0.333 0.000 1.304 52 L HN 0.437 nan 8.230 nan 0.000 0.441 53 P HA 0.101 nan 4.420 nan 0.000 0.272 53 P C -1.466 175.890 177.300 0.094 0.000 1.223 53 P CA -0.337 62.798 63.100 0.058 0.000 0.784 53 P CB 1.104 32.675 31.700 -0.215 0.000 0.923 54 K N 1.775 122.195 120.400 0.035 0.000 2.270 54 K HA 0.521 4.845 4.320 0.008 0.000 0.255 54 K C -1.844 174.724 176.600 -0.054 0.000 0.936 54 K CA -0.698 55.500 56.287 -0.148 0.000 0.809 54 K CB 1.010 33.462 32.500 -0.080 0.000 1.131 54 K HN 0.337 nan 8.250 nan 0.000 0.427 55 F N 2.514 122.276 119.950 -0.312 0.000 2.565 55 F HA 0.362 4.894 4.527 0.008 0.000 0.313 55 F C -1.262 174.436 175.800 -0.170 0.000 1.091 55 F CA -0.372 57.512 58.000 -0.195 0.000 0.915 55 F CB 2.208 41.092 39.000 -0.193 0.000 1.208 55 F HN 0.510 nan 8.300 nan 0.000 0.453 56 Q N 3.835 123.249 119.800 -0.643 0.000 2.321 56 Q HA 0.292 4.637 4.340 0.008 0.000 0.270 56 Q C -1.817 173.907 176.000 -0.461 0.000 1.032 56 Q CA -0.915 54.646 55.803 -0.404 0.000 0.784 56 Q CB 2.398 30.986 28.738 -0.251 0.000 1.264 56 Q HN 0.477 nan 8.270 nan 0.000 0.448 57 D N 2.138 122.446 120.400 -0.153 0.000 2.408 57 D HA 0.394 5.038 4.640 0.008 0.000 0.261 57 D C 0.591 176.878 176.300 -0.022 0.000 1.190 57 D CA 0.584 54.610 54.000 0.042 0.000 0.910 57 D CB 0.496 41.511 40.800 0.358 0.000 1.097 57 D HN 0.741 nan 8.370 nan 0.000 0.522 58 G N 4.487 113.236 108.800 -0.085 0.000 2.556 58 G HA2 -0.319 3.646 3.960 0.008 0.000 0.283 58 G HA3 -0.319 3.646 3.960 0.008 0.000 0.283 58 G C 0.598 175.463 174.900 -0.058 0.000 1.177 58 G CA 0.464 45.523 45.100 -0.068 0.000 0.978 58 G HN 0.577 nan 8.290 nan 0.000 0.554 59 D N 0.579 120.956 120.400 -0.037 0.000 2.328 59 D HA 0.181 4.826 4.640 0.008 0.000 0.221 59 D C 1.126 177.407 176.300 -0.032 0.000 1.072 59 D CA -0.064 53.916 54.000 -0.033 0.000 0.850 59 D CB 0.016 40.803 40.800 -0.021 0.000 0.922 59 D HN 0.492 nan 8.370 nan 0.000 0.516 60 L N 1.346 122.548 121.223 -0.035 0.000 2.278 60 L HA 0.262 4.607 4.340 0.008 0.000 0.287 60 L C -0.758 176.070 176.870 -0.069 0.000 1.072 60 L CA 0.153 54.967 54.840 -0.044 0.000 0.819 60 L CB 0.924 42.953 42.059 -0.050 0.000 1.176 60 L HN -0.117 nan 8.230 nan 0.000 0.435 61 T N 5.748 120.263 114.554 -0.066 0.000 2.771 61 T HA 0.524 4.878 4.350 0.008 0.000 0.281 61 T C -0.368 174.252 174.700 -0.132 0.000 0.982 61 T CA -0.436 61.594 62.100 -0.116 0.000 0.978 61 T CB 1.481 70.296 68.868 -0.088 0.000 0.930 61 T HN 0.227 nan 8.240 nan 0.000 0.447 62 L N 3.291 124.397 121.223 -0.194 0.000 2.341 62 L HA 0.672 5.016 4.340 0.008 0.000 0.267 62 L C -0.984 175.679 176.870 -0.343 0.000 1.009 62 L CA -1.053 53.704 54.840 -0.139 0.000 0.819 62 L CB 1.396 43.422 42.059 -0.057 0.000 1.323 62 L HN 0.632 nan 8.230 nan 0.000 0.425 63 Y N 0.501 120.861 120.300 0.101 0.000 2.576 63 Y HA 0.656 5.210 4.550 0.007 0.000 0.346 63 Y C -0.636 175.334 175.900 0.117 0.000 1.018 63 Y CA -0.874 57.311 58.100 0.141 0.000 1.050 63 Y CB 1.699 40.295 38.460 0.227 0.000 1.280 63 Y HN 0.463 nan 8.280 nan 0.000 0.474 64 Q N 0.209 120.158 119.800 0.247 0.000 2.375 64 Q HA -0.122 4.223 4.340 0.008 0.000 0.245 64 Q C 0.797 176.787 176.000 -0.017 0.000 1.129 64 Q CA 0.539 56.402 55.803 0.100 0.000 0.513 64 Q CB -0.961 27.825 28.738 0.080 0.000 0.631 64 Q HN 1.006 nan 8.270 nan 0.000 0.320 65 S N 1.569 117.239 115.700 -0.051 0.000 2.374 65 S HA -0.261 4.214 4.470 0.008 0.000 0.227 65 S C 1.123 175.629 174.600 -0.156 0.000 1.037 65 S CA 2.008 60.127 58.200 -0.134 0.000 1.024 65 S CB -0.123 63.005 63.200 -0.120 0.000 0.861 65 S HN 0.658 nan 8.310 nan 0.000 0.456 66 N N 0.813 119.453 118.700 -0.100 0.000 2.331 66 N HA 0.024 4.768 4.740 0.008 0.000 0.180 66 N C 1.624 177.027 175.510 -0.179 0.000 1.019 66 N CA 1.366 54.347 53.050 -0.115 0.000 0.881 66 N CB -0.355 38.109 38.487 -0.037 0.000 0.972 66 N HN 0.427 nan 8.380 nan 0.000 0.435 67 T N 0.778 115.256 114.554 -0.128 0.000 2.777 67 T HA 0.014 4.368 4.350 0.008 0.000 0.266 67 T C 1.855 176.438 174.700 -0.193 0.000 1.040 67 T CA 0.738 62.770 62.100 -0.113 0.000 1.141 67 T CB -0.140 68.711 68.868 -0.027 0.000 0.868 67 T HN 0.168 nan 8.240 nan 0.000 0.444 68 I N 0.707 121.114 120.570 -0.272 0.000 2.226 68 I HA -0.129 4.045 4.170 0.008 0.000 0.245 68 I C 2.239 178.057 176.117 -0.498 0.000 1.100 68 I CA 1.122 62.140 61.300 -0.470 0.000 1.374 68 I CB -0.393 37.196 38.000 -0.685 0.000 1.057 68 I HN 0.188 nan 8.210 nan 0.000 0.413 69 L N 0.138 121.084 121.223 -0.461 0.000 2.017 69 L HA -0.194 4.151 4.340 0.008 0.000 0.208 69 L C 2.804 179.176 176.870 -0.829 0.000 1.073 69 L CA 1.474 56.001 54.840 -0.522 0.000 0.745 69 L CB -0.503 41.346 42.059 -0.351 0.000 0.894 69 L HN 0.151 nan 8.230 nan 0.000 0.432 70 R N -1.299 118.658 120.500 -0.906 0.000 2.092 70 R HA -0.202 4.143 4.340 0.008 0.000 0.231 70 R C 2.287 178.375 176.300 -0.352 0.000 1.119 70 R CA 1.374 56.906 56.100 -0.946 0.000 0.970 70 R CB -0.452 29.567 30.300 -0.468 0.000 0.864 70 R HN 0.394 nan 8.270 nan 0.000 0.440 71 H N 0.603 119.483 119.070 -0.317 0.000 2.321 71 H HA -0.088 4.472 4.556 0.007 0.000 0.300 71 H C 1.689 176.923 175.328 -0.157 0.000 1.087 71 H CA 1.432 57.379 56.048 -0.168 0.000 1.319 71 H CB -0.024 29.647 29.762 -0.151 0.000 1.379 71 H HN -0.024 nan 8.280 nan 0.000 0.501 72 L N 0.214 121.205 121.223 -0.388 0.000 2.093 72 L HA 0.011 4.355 4.340 0.008 0.000 0.208 72 L C 2.776 179.496 176.870 -0.251 0.000 1.085 72 L CA 1.853 56.458 54.840 -0.391 0.000 0.755 72 L CB -1.453 40.335 42.059 -0.450 0.000 0.904 72 L HN 0.575 nan 8.230 nan 0.000 0.435 73 G N -1.335 107.329 108.800 -0.227 0.000 2.422 73 G HA2 -0.293 3.672 3.960 0.008 0.000 0.218 73 G HA3 -0.293 3.672 3.960 0.008 0.000 0.218 73 G C 1.937 176.916 174.900 0.131 0.000 1.146 73 G CA 0.756 45.852 45.100 -0.006 0.000 0.769 73 G HN 0.279 nan 8.290 nan 0.000 0.547 74 R N 0.091 120.660 120.500 0.116 0.000 2.062 74 R HA -0.065 4.280 4.340 0.008 0.000 0.231 74 R C 2.994 179.288 176.300 -0.010 0.000 1.136 74 R CA 1.974 58.148 56.100 0.123 0.000 0.948 74 R CB -0.432 29.911 30.300 0.072 0.000 0.845 74 R HN 0.464 nan 8.270 nan 0.000 0.430 75 T N -1.691 112.783 114.554 -0.132 0.000 3.023 75 T HA -0.014 4.341 4.350 0.008 0.000 0.266 75 T C 1.333 176.004 174.700 -0.049 0.000 1.093 75 T CA 0.566 62.596 62.100 -0.115 0.000 1.129 75 T CB 0.148 68.886 68.868 -0.217 0.000 0.899 75 T HN 0.052 nan 8.240 nan 0.000 0.491 76 L N 1.022 122.216 121.223 -0.049 0.000 2.640 76 L HA 0.513 4.857 4.340 0.008 0.000 0.230 76 L C 1.681 178.555 176.870 0.006 0.000 1.123 76 L CA 0.278 55.106 54.840 -0.019 0.000 0.900 76 L CB -0.516 41.515 42.059 -0.047 0.000 1.146 76 L HN 0.599 nan 8.230 nan 0.000 0.484 77 G N 0.842 109.658 108.800 0.028 0.000 2.272 77 G HA2 -0.259 3.705 3.960 0.008 0.000 0.280 77 G HA3 -0.259 3.705 3.960 0.008 0.000 0.280 77 G C 0.269 175.203 174.900 0.057 0.000 1.067 77 G CA 0.381 45.509 45.100 0.047 0.000 0.902 77 G HN 0.330 nan 8.290 nan 0.000 0.500 78 L N -1.018 120.264 121.223 0.099 0.000 2.999 78 L HA 0.442 4.786 4.340 0.008 0.000 0.263 78 L C 0.166 177.144 176.870 0.179 0.000 1.320 78 L CA -0.693 54.199 54.840 0.087 0.000 0.913 78 L CB 0.370 42.484 42.059 0.091 0.000 1.296 78 L HN 0.163 nan 8.230 nan 0.000 0.546 79 Y N 1.115 121.461 120.300 0.077 0.000 2.685 79 Y HA 0.533 5.088 4.550 0.008 0.000 0.257 79 Y C 0.809 176.728 175.900 0.033 0.000 1.053 79 Y CA -0.511 57.660 58.100 0.119 0.000 1.106 79 Y CB 0.873 39.434 38.460 0.168 0.000 1.193 79 Y HN 0.374 nan 8.280 nan 0.000 0.602 80 G N 1.432 110.328 108.800 0.160 0.000 2.746 80 G HA2 -0.269 3.696 3.960 0.008 0.000 0.685 80 G HA3 -0.269 3.696 3.960 0.008 0.000 0.685 80 G C 0.578 175.515 174.900 0.062 0.000 1.350 80 G CA -0.164 44.991 45.100 0.092 0.000 0.837 80 G HN 0.462 nan 8.290 nan 0.000 0.564 81 K N -0.424 119.998 120.400 0.036 0.000 2.356 81 K HA 0.314 4.639 4.320 0.008 0.000 0.195 81 K C 0.528 177.138 176.600 0.016 0.000 1.037 81 K CA 1.444 57.745 56.287 0.023 0.000 1.014 81 K CB 0.228 32.739 32.500 0.019 0.000 0.815 81 K HN 0.865 nan 8.250 nan 0.000 0.507 82 D N -1.137 119.273 120.400 0.016 0.000 2.768 82 D HA 0.003 4.647 4.640 0.008 0.000 0.327 82 D C 0.334 176.633 176.300 -0.001 0.000 1.302 82 D CA -0.794 53.208 54.000 0.003 0.000 0.897 82 D CB 0.536 41.339 40.800 0.004 0.000 1.420 82 D HN -0.119 nan 8.370 nan 0.000 0.494 83 Q N -0.808 118.985 119.800 -0.011 0.000 2.124 83 Q HA -0.213 4.132 4.340 0.008 0.000 0.202 83 Q C 1.811 177.814 176.000 0.005 0.000 0.977 83 Q CA 1.700 57.494 55.803 -0.016 0.000 0.850 83 Q CB -0.027 28.700 28.738 -0.019 0.000 0.901 83 Q HN 0.591 nan 8.270 nan 0.000 0.429 84 Q N 0.973 120.778 119.800 0.009 0.000 2.050 84 Q HA -0.208 4.137 4.340 0.008 0.000 0.202 84 Q C 1.719 177.734 176.000 0.026 0.000 0.980 84 Q CA 1.398 57.210 55.803 0.014 0.000 0.840 84 Q CB 0.149 28.893 28.738 0.010 0.000 0.898 84 Q HN 0.370 nan 8.270 nan 0.000 0.424 85 E N -0.096 120.122 120.200 0.030 0.000 2.110 85 E HA -0.189 4.166 4.350 0.008 0.000 0.193 85 E C 1.948 178.596 176.600 0.080 0.000 0.988 85 E CA 0.799 57.224 56.400 0.041 0.000 0.804 85 E CB -0.140 29.584 29.700 0.039 0.000 0.745 85 E HN 0.492 nan 8.360 nan 0.000 0.458 86 A N 1.645 124.527 122.820 0.104 0.000 1.940 86 A HA -0.143 4.181 4.320 0.008 0.000 0.219 86 A C 2.403 180.116 177.584 0.216 0.000 1.176 86 A CA 1.763 53.928 52.037 0.213 0.000 0.631 86 A CB -0.543 18.465 19.000 0.013 0.000 0.814 86 A HN 0.292 nan 8.150 nan 0.000 0.446 87 A N -0.363 122.521 122.820 0.107 0.000 1.930 87 A HA 0.023 4.348 4.320 0.008 0.000 0.217 87 A C 2.133 179.759 177.584 0.071 0.000 1.175 87 A CA 1.399 53.490 52.037 0.090 0.000 0.627 87 A CB -0.535 18.494 19.000 0.048 0.000 0.815 87 A HN 0.475 nan 8.150 nan 0.000 0.443 88 L N -0.643 120.608 121.223 0.046 0.000 2.093 88 L HA -0.118 4.227 4.340 0.008 0.000 0.208 88 L C 2.436 179.301 176.870 -0.009 0.000 1.085 88 L CA 0.715 55.563 54.840 0.014 0.000 0.755 88 L CB -0.525 41.536 42.059 0.003 0.000 0.904 88 L HN 0.218 nan 8.230 nan 0.000 0.435 89 V N -0.270 119.636 119.914 -0.012 0.000 2.343 89 V HA -0.274 3.850 4.120 0.008 0.000 0.247 89 V C 2.115 178.120 176.094 -0.147 0.000 1.051 89 V CA 1.799 64.005 62.300 -0.157 0.000 1.036 89 V CB -0.450 31.245 31.823 -0.212 0.000 0.654 89 V HN 0.417 nan 8.190 nan 0.000 0.451 90 D N -0.635 119.799 120.400 0.057 0.000 2.117 90 D HA -0.181 4.463 4.640 0.008 0.000 0.198 90 D C 2.064 178.406 176.300 0.070 0.000 0.982 90 D CA 1.451 55.532 54.000 0.135 0.000 0.828 90 D CB -0.218 40.709 40.800 0.212 0.000 0.967 90 D HN 0.373 nan 8.370 nan 0.000 0.464 91 M N 0.349 119.975 119.600 0.043 0.000 2.108 91 M HA -0.175 4.310 4.480 0.008 0.000 0.261 91 M C 1.929 178.244 176.300 0.026 0.000 1.066 91 M CA 1.220 56.535 55.300 0.024 0.000 1.107 91 M CB 0.101 32.702 32.600 0.003 0.000 1.356 91 M HN -0.146 nan 8.290 nan 0.000 0.406 92 V N 0.800 120.722 119.914 0.015 0.000 2.295 92 V HA -0.294 3.830 4.120 0.008 0.000 0.246 92 V C 2.235 178.386 176.094 0.096 0.000 1.049 92 V CA 2.162 64.508 62.300 0.076 0.000 1.024 92 V CB -1.174 30.658 31.823 0.016 0.000 0.648 92 V HN 0.619 nan 8.190 nan 0.000 0.447 93 N N 0.046 118.750 118.700 0.008 0.000 2.166 93 N HA -0.199 4.546 4.740 0.008 0.000 0.186 93 N C 1.490 177.057 175.510 0.096 0.000 1.019 93 N CA 1.652 54.731 53.050 0.048 0.000 0.856 93 N CB -0.044 38.514 38.487 0.120 0.000 0.993 93 N HN 0.460 nan 8.380 nan 0.000 0.426 94 D N -0.147 120.308 120.400 0.093 0.000 2.144 94 D HA -0.076 4.568 4.640 0.008 0.000 0.199 94 D C 1.800 178.158 176.300 0.097 0.000 0.984 94 D CA 1.001 55.051 54.000 0.084 0.000 0.834 94 D CB -0.715 40.124 40.800 0.065 0.000 0.955 94 D HN 0.387 nan 8.370 nan 0.000 0.465 95 G N 0.506 109.381 108.800 0.125 0.000 2.402 95 G HA2 -0.181 3.783 3.960 0.008 0.000 0.216 95 G HA3 -0.181 3.783 3.960 0.008 0.000 0.216 95 G C 1.851 176.938 174.900 0.311 0.000 1.162 95 G CA 0.629 45.837 45.100 0.181 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 0.980 121.048 119.914 0.257 0.000 2.295 96 V HA -0.169 3.956 4.120 0.008 0.000 0.246 96 V C 2.678 178.823 176.094 0.086 0.000 1.049 96 V CA 2.350 64.693 62.300 0.071 0.000 1.024 96 V CB -0.323 31.464 31.823 -0.060 0.000 0.648 96 V HN 0.515 nan 8.190 nan 0.000 0.447 97 E N 0.653 120.909 120.200 0.093 0.000 2.085 97 E HA -0.247 4.108 4.350 0.008 0.000 0.194 97 E C 1.738 178.403 176.600 0.108 0.000 0.994 97 E CA 1.819 58.273 56.400 0.090 0.000 0.801 97 E CB -0.392 29.353 29.700 0.075 0.000 0.743 97 E HN 0.588 nan 8.360 nan 0.000 0.453 98 D N -0.383 120.082 120.400 0.109 0.000 2.104 98 D HA -0.152 4.493 4.640 0.008 0.000 0.194 98 D C 1.785 178.168 176.300 0.138 0.000 0.994 98 D CA 1.048 55.111 54.000 0.106 0.000 0.830 98 D CB -0.315 40.536 40.800 0.084 0.000 0.959 98 D HN 0.234 nan 8.370 nan 0.000 0.452 99 L N 0.625 121.942 121.223 0.157 0.000 2.156 99 L HA 0.009 4.353 4.340 0.008 0.000 0.208 99 L C 2.141 179.183 176.870 0.286 0.000 1.095 99 L CA 1.375 56.331 54.840 0.193 0.000 0.770 99 L CB -0.363 41.781 42.059 0.141 0.000 0.914 99 L HN -0.132 nan 8.230 nan 0.000 0.439 100 R N -1.434 119.200 120.500 0.225 0.000 2.096 100 R HA -0.176 4.169 4.340 0.008 0.000 0.235 100 R C 2.316 178.799 176.300 0.304 0.000 1.127 100 R CA 1.879 58.135 56.100 0.259 0.000 0.968 100 R CB -0.565 29.830 30.300 0.158 0.000 0.861 100 R HN 0.495 nan 8.270 nan 0.000 0.440 101 C N 0.704 120.138 119.300 0.223 0.000 2.425 101 C HA -0.027 4.437 4.460 0.008 0.000 0.277 101 C C 2.355 177.480 174.990 0.225 0.000 1.280 101 C CA 0.785 59.919 59.018 0.193 0.000 1.744 101 C CB -0.587 27.233 27.740 0.134 0.000 1.989 101 C HN 0.511 nan 8.230 nan 0.000 0.491 102 K N -0.396 120.169 120.400 0.274 0.000 2.097 102 K HA -0.166 4.159 4.320 0.008 0.000 0.205 102 K C 1.936 178.772 176.600 0.394 0.000 1.050 102 K CA 1.521 58.009 56.287 0.334 0.000 0.938 102 K CB -0.378 32.346 32.500 0.373 0.000 0.718 102 K HN 0.650 nan 8.250 nan 0.000 0.442 103 Y N 1.725 122.209 120.300 0.306 0.000 2.145 103 Y HA -0.187 4.366 4.550 0.005 0.000 0.286 103 Y C 1.843 177.755 175.900 0.019 0.000 1.145 103 Y CA 1.361 59.512 58.100 0.086 0.000 1.148 103 Y CB -0.149 38.406 38.460 0.157 0.000 0.981 103 Y HN -0.081 nan 8.280 nan 0.000 0.507 104 I N -0.768 119.922 120.570 0.200 0.000 2.226 104 I HA -0.322 3.852 4.170 0.008 0.000 0.245 104 I C 2.791 178.996 176.117 0.146 0.000 1.100 104 I CA 1.631 63.045 61.300 0.190 0.000 1.374 104 I CB -0.631 37.540 38.000 0.285 0.000 1.057 104 I HN 0.260 nan 8.210 nan 0.000 0.413 105 S N 0.977 116.744 115.700 0.113 0.000 2.359 105 S HA -0.210 4.264 4.470 0.008 0.000 0.224 105 S C 2.011 176.621 174.600 0.017 0.000 1.035 105 S CA 1.609 59.864 58.200 0.091 0.000 1.018 105 S CB -0.352 62.909 63.200 0.102 0.000 0.876 105 S HN 0.353 nan 8.310 nan 0.000 0.448 106 L N 1.937 123.103 121.223 -0.096 0.000 1.976 106 L HA -0.033 4.312 4.340 0.008 0.000 0.209 106 L C 2.094 178.843 176.870 -0.202 0.000 1.071 106 L CA 1.841 56.553 54.840 -0.212 0.000 0.746 106 L CB -0.783 40.965 42.059 -0.519 0.000 0.890 106 L HN 0.294 nan 8.230 nan 0.000 0.432 107 I N -0.729 119.630 120.570 -0.352 0.000 2.151 107 I HA -0.342 3.833 4.170 0.008 0.000 0.243 107 I C 2.407 178.291 176.117 -0.388 0.000 1.080 107 I CA 1.983 63.045 61.300 -0.396 0.000 1.339 107 I CB -1.365 36.191 38.000 -0.740 0.000 1.039 107 I HN 0.365 nan 8.210 nan 0.000 0.409 108 Y N -0.374 119.867 120.300 -0.098 0.000 2.497 108 Y HA 0.045 4.600 4.550 0.007 0.000 0.265 108 Y C 2.523 178.402 175.900 -0.034 0.000 1.111 108 Y CA 0.555 58.618 58.100 -0.062 0.000 1.288 108 Y CB -0.259 38.168 38.460 -0.054 0.000 1.082 108 Y HN 0.011 nan 8.280 nan 0.000 0.536 109 T N -0.266 114.349 114.554 0.102 0.000 3.042 109 T HA 0.037 4.392 4.350 0.008 0.000 0.245 109 T C 0.267 174.991 174.700 0.040 0.000 1.029 109 T CA 0.807 62.947 62.100 0.068 0.000 1.120 109 T CB -0.191 68.715 68.868 0.063 0.000 0.917 109 T HN 0.540 nan 8.240 nan 0.000 0.467 110 N N -0.327 118.387 118.700 0.023 0.000 2.926 110 N HA 0.133 4.877 4.740 0.008 0.000 0.201 110 N C 0.056 175.567 175.510 0.001 0.000 1.419 110 N CA -0.380 52.682 53.050 0.021 0.000 0.838 110 N CB -0.411 38.086 38.487 0.016 0.000 1.534 110 N HN 0.002 nan 8.380 nan 0.000 0.569 111 Y N 1.489 121.723 120.300 -0.109 0.000 2.070 111 Y HA -0.177 4.385 4.550 0.020 0.000 0.279 111 Y C 1.883 177.730 175.900 -0.088 0.000 1.134 111 Y CA 2.027 60.041 58.100 -0.143 0.000 1.113 111 Y CB 0.130 38.484 38.460 -0.176 0.000 0.981 111 Y HN 0.386 nan 8.280 nan 0.000 0.487 112 E N 0.392 120.704 120.200 0.186 0.000 2.033 112 E HA -0.255 4.099 4.350 0.008 0.000 0.199 112 E C 2.325 178.928 176.600 0.006 0.000 1.011 112 E CA 1.909 58.373 56.400 0.107 0.000 0.815 112 E CB -0.847 28.909 29.700 0.093 0.000 0.755 112 E HN 0.553 nan 8.360 nan 0.000 0.451 113 A N -0.052 122.771 122.820 0.005 0.000 1.968 113 A HA 0.063 4.388 4.320 0.008 0.000 0.217 113 A C 2.257 179.828 177.584 -0.020 0.000 1.169 113 A CA 1.508 53.543 52.037 -0.004 0.000 0.638 113 A CB -0.605 18.400 19.000 0.007 0.000 0.812 113 A HN 0.318 nan 8.150 nan 0.000 0.446 114 G N -1.025 107.749 108.800 -0.043 0.000 2.986 114 G HA2 0.043 4.007 3.960 0.008 0.000 0.213 114 G HA3 0.043 4.007 3.960 0.008 0.000 0.213 114 G C 1.328 176.190 174.900 -0.063 0.000 1.156 114 G CA 0.638 45.718 45.100 -0.033 0.000 0.763 114 G HN 0.517 nan 8.290 nan 0.000 0.547 115 K N 0.766 121.052 120.400 -0.189 0.000 2.032 115 K HA -0.140 4.184 4.320 0.008 0.000 0.209 115 K C 1.827 178.392 176.600 -0.058 0.000 1.048 115 K CA 1.744 57.878 56.287 -0.256 0.000 0.927 115 K CB -0.022 32.191 32.500 -0.479 0.000 0.712 115 K HN 0.069 nan 8.250 nan 0.000 0.441 116 D N 0.928 121.306 120.400 -0.037 0.000 2.104 116 D HA -0.164 4.481 4.640 0.008 0.000 0.194 116 D C 1.642 177.967 176.300 0.041 0.000 0.994 116 D CA 1.271 55.276 54.000 0.009 0.000 0.830 116 D CB -0.428 40.374 40.800 0.003 0.000 0.959 116 D HN 0.255 nan 8.370 nan 0.000 0.452 117 D N -0.669 119.757 120.400 0.043 0.000 2.117 117 D HA -0.158 4.486 4.640 0.008 0.000 0.197 117 D C 1.914 178.261 176.300 0.077 0.000 0.987 117 D CA 0.577 54.607 54.000 0.050 0.000 0.829 117 D CB -0.408 40.418 40.800 0.044 0.000 0.961 117 D HN 0.279 nan 8.370 nan 0.000 0.460 118 Y N 1.138 121.430 120.300 -0.014 0.000 2.145 118 Y HA -0.215 4.338 4.550 0.004 0.000 0.286 118 Y C 2.198 178.122 175.900 0.041 0.000 1.145 118 Y CA 1.190 59.298 58.100 0.013 0.000 1.148 118 Y CB -0.236 38.218 38.460 -0.011 0.000 0.981 118 Y HN -0.192 nan 8.280 nan 0.000 0.507 119 V N 0.509 120.568 119.914 0.241 0.000 2.427 119 V HA -0.287 3.837 4.120 0.008 0.000 0.248 119 V C 2.109 178.249 176.094 0.076 0.000 1.051 119 V CA 2.182 64.588 62.300 0.177 0.000 1.048 119 V CB -0.549 31.360 31.823 0.143 0.000 0.666 119 V HN 0.334 nan 8.190 nan 0.000 0.456 120 K N 0.523 120.951 120.400 0.047 0.000 2.148 120 K HA -0.049 4.276 4.320 0.008 0.000 0.204 120 K C 2.166 178.765 176.600 -0.001 0.000 1.050 120 K CA 1.404 57.706 56.287 0.024 0.000 0.942 120 K CB -0.317 32.194 32.500 0.018 0.000 0.724 120 K HN 0.477 nan 8.250 nan 0.000 0.446 121 A N 1.176 123.970 122.820 -0.044 0.000 2.123 121 A HA 0.001 4.325 4.320 0.008 0.000 0.214 121 A C 1.953 179.466 177.584 -0.118 0.000 1.152 121 A CA 0.422 52.405 52.037 -0.090 0.000 0.728 121 A CB -0.366 18.549 19.000 -0.141 0.000 0.814 121 A HN 0.173 nan 8.150 nan 0.000 0.464 122 L N -0.043 121.109 121.223 -0.118 0.000 1.997 122 L HA -0.178 4.167 4.340 0.008 0.000 0.216 122 L C -0.481 176.385 176.870 -0.006 0.000 1.074 122 L CA 2.252 57.040 54.840 -0.087 0.000 0.763 122 L CB -1.233 40.854 42.059 0.047 0.000 0.890 122 L HN 0.243 nan 8.230 nan 0.000 0.434 123 P HA -0.174 nan 4.420 nan 0.000 0.216 123 P C 1.400 178.794 177.300 0.157 0.000 1.154 123 P CA 1.892 65.148 63.100 0.259 0.000 0.865 123 P CB -0.289 31.547 31.700 0.227 0.000 0.789 124 G N -0.698 108.132 108.800 0.050 0.000 2.443 124 G HA2 -0.221 3.744 3.960 0.008 0.000 0.219 124 G HA3 -0.221 3.744 3.960 0.008 0.000 0.219 124 G C 1.515 176.374 174.900 -0.069 0.000 1.131 124 G CA 0.475 45.574 45.100 -0.002 0.000 0.775 124 G HN 0.235 nan 8.290 nan 0.000 0.547 125 Q N -0.218 119.527 119.800 -0.093 0.000 2.269 125 Q HA 0.210 4.554 4.340 0.008 0.000 0.201 125 Q C 2.593 178.527 176.000 -0.110 0.000 0.946 125 Q CA 0.398 56.135 55.803 -0.111 0.000 0.877 125 Q CB -0.036 28.624 28.738 -0.129 0.000 0.963 125 Q HN 0.488 nan 8.270 nan 0.000 0.472 126 L N -0.010 121.097 121.223 -0.193 0.000 2.307 126 L HA -0.011 4.333 4.340 0.008 0.000 0.211 126 L C 2.308 178.868 176.870 -0.516 0.000 1.099 126 L CA 0.399 55.042 54.840 -0.328 0.000 0.816 126 L CB -0.179 41.494 42.059 -0.643 0.000 0.952 126 L HN 0.109 nan 8.230 nan 0.000 0.455 127 K N 0.483 120.616 120.400 -0.445 0.000 2.089 127 K HA -0.207 4.117 4.320 0.008 0.000 0.210 127 K C -0.471 175.981 176.600 -0.246 0.000 1.048 127 K CA 1.881 58.024 56.287 -0.240 0.000 0.926 127 K CB -0.888 31.613 32.500 0.002 0.000 0.714 127 K HN 0.222 nan 8.250 nan 0.000 0.448 128 P HA -0.159 nan 4.420 nan 0.000 0.216 128 P C 0.821 177.817 177.300 -0.506 0.000 1.150 128 P CA 1.348 64.165 63.100 -0.472 0.000 0.837 128 P CB -0.026 31.276 31.700 -0.665 0.000 0.786 129 F N -0.337 119.476 119.950 -0.228 0.000 2.259 129 F HA -0.059 4.471 4.527 0.004 0.000 0.298 129 F C 2.438 178.090 175.800 -0.247 0.000 1.088 129 F CA 0.990 58.842 58.000 -0.247 0.000 1.358 129 F CB -1.147 37.682 39.000 -0.284 0.000 1.040 129 F HN -0.045 nan 8.300 nan 0.000 0.505 130 E N 0.310 120.452 120.200 -0.097 0.000 2.072 130 E HA -0.135 4.219 4.350 0.008 0.000 0.191 130 E C 2.050 178.630 176.600 -0.034 0.000 0.985 130 E CA 1.895 58.270 56.400 -0.041 0.000 0.801 130 E CB -0.441 29.310 29.700 0.085 0.000 0.750 130 E HN 0.202 nan 8.360 nan 0.000 0.452 131 T N 0.874 115.390 114.554 -0.064 0.000 2.708 131 T HA -0.098 4.256 4.350 0.008 0.000 0.266 131 T C 1.797 176.453 174.700 -0.073 0.000 1.037 131 T CA 1.318 63.381 62.100 -0.061 0.000 1.146 131 T CB -0.284 68.533 68.868 -0.085 0.000 0.865 131 T HN 0.122 nan 8.240 nan 0.000 0.435 132 L N 0.290 121.453 121.223 -0.101 0.000 2.042 132 L HA -0.112 4.232 4.340 0.008 0.000 0.210 132 L C 2.451 179.277 176.870 -0.074 0.000 1.076 132 L CA 0.806 55.594 54.840 -0.086 0.000 0.749 132 L CB -0.534 41.474 42.059 -0.086 0.000 0.893 132 L HN 0.214 nan 8.230 nan 0.000 0.432 133 L N -0.049 121.119 121.223 -0.092 0.000 2.046 133 L HA -0.210 4.135 4.340 0.008 0.000 0.208 133 L C 2.937 179.774 176.870 -0.055 0.000 1.077 133 L CA 2.220 57.001 54.840 -0.100 0.000 0.747 133 L CB -0.974 41.001 42.059 -0.140 0.000 0.896 133 L HN 0.421 nan 8.230 nan 0.000 0.432 134 S N -1.485 114.191 115.700 -0.040 0.000 2.419 134 S HA -0.226 4.248 4.470 0.008 0.000 0.233 134 S C 1.665 176.251 174.600 -0.024 0.000 1.016 134 S CA 1.057 59.243 58.200 -0.023 0.000 0.974 134 S CB -0.430 62.763 63.200 -0.013 0.000 0.786 134 S HN 0.639 nan 8.310 nan 0.000 0.492 135 Q N 0.973 120.755 119.800 -0.030 0.000 2.360 135 Q HA 0.260 4.605 4.340 0.008 0.000 0.202 135 Q C 0.242 176.230 176.000 -0.020 0.000 0.915 135 Q CA 0.003 55.791 55.803 -0.025 0.000 0.943 135 Q CB 0.027 28.747 28.738 -0.030 0.000 1.064 135 Q HN 0.672 nan 8.270 nan 0.000 0.511 136 N N 0.967 119.654 118.700 -0.021 0.000 2.696 136 N HA 0.055 4.800 4.740 0.008 0.000 0.246 136 N C -0.922 174.582 175.510 -0.010 0.000 1.057 136 N CA 0.011 53.055 53.050 -0.010 0.000 0.867 136 N CB 0.385 38.869 38.487 -0.006 0.000 1.141 136 N HN 0.047 nan 8.380 nan 0.000 0.517 137 Q N 1.695 121.491 119.800 -0.007 0.000 2.457 137 Q HA -0.207 4.137 4.340 0.008 0.000 0.283 137 Q C 0.749 176.738 176.000 -0.017 0.000 1.234 137 Q CA 0.772 56.569 55.803 -0.009 0.000 0.877 137 Q CB -1.590 27.144 28.738 -0.007 0.000 1.250 137 Q HN 1.016 nan 8.270 nan 0.000 0.481 138 G N -1.603 107.188 108.800 -0.016 0.000 2.203 138 G HA2 -0.175 3.789 3.960 0.008 0.000 0.263 138 G HA3 -0.175 3.789 3.960 0.008 0.000 0.263 138 G C 0.758 175.645 174.900 -0.021 0.000 1.012 138 G CA 0.768 45.858 45.100 -0.017 0.000 0.749 138 G HN 1.653 nan 8.290 nan 0.000 0.512 139 G N -0.995 107.788 108.800 -0.029 0.000 2.153 139 G HA2 -0.302 3.663 3.960 0.008 0.000 0.252 139 G HA3 -0.302 3.663 3.960 0.008 0.000 0.252 139 G C 1.064 175.944 174.900 -0.032 0.000 0.994 139 G CA 1.298 46.377 45.100 -0.035 0.000 0.698 139 G HN 0.850 nan 8.290 nan 0.000 0.521 140 K N -0.122 120.249 120.400 -0.049 0.000 2.400 140 K HA 0.074 4.399 4.320 0.008 0.000 0.194 140 K C 2.132 178.637 176.600 -0.158 0.000 1.033 140 K CA 1.538 57.781 56.287 -0.075 0.000 1.021 140 K CB 0.156 32.621 32.500 -0.058 0.000 0.808 140 K HN 0.706 nan 8.250 nan 0.000 0.505 141 T N -1.891 112.549 114.554 -0.190 0.000 2.709 141 T HA 0.314 4.669 4.350 0.008 0.000 0.174 141 T C 0.487 174.775 174.700 -0.687 0.000 0.774 141 T CA -0.305 61.529 62.100 -0.443 0.000 1.309 141 T CB -0.103 68.652 68.868 -0.189 0.000 2.586 141 T HN -0.109 nan 8.240 nan 0.000 0.401 142 F N -0.779 119.210 119.950 0.066 0.000 2.661 142 F HA 0.657 5.189 4.527 0.007 0.000 0.347 142 F C 1.185 177.013 175.800 0.048 0.000 1.086 142 F CA -1.441 56.626 58.000 0.112 0.000 1.016 142 F CB 0.738 39.753 39.000 0.025 0.000 1.368 142 F HN 0.146 nan 8.300 nan 0.000 0.505 143 I N 0.429 121.141 120.570 0.236 0.000 2.394 143 I HA 0.021 4.195 4.170 0.008 0.000 0.251 143 I C -0.014 176.111 176.117 0.013 0.000 1.136 143 I CA 1.300 62.600 61.300 -0.001 0.000 1.425 143 I CB 0.002 37.967 38.000 -0.058 0.000 1.079 143 I HN 0.092 nan 8.210 nan 0.000 0.425 144 V N 0.729 120.674 119.914 0.052 0.000 2.612 144 V HA 0.699 4.823 4.120 0.008 0.000 0.301 144 V C 0.271 176.402 176.094 0.062 0.000 1.059 144 V CA -0.299 62.016 62.300 0.025 0.000 0.886 144 V CB 0.645 32.454 31.823 -0.023 0.000 1.007 144 V HN 0.585 nan 8.190 nan 0.000 0.426 145 G N 4.832 113.670 108.800 0.064 0.000 2.645 145 G HA2 -0.179 3.785 3.960 0.008 0.000 0.239 145 G HA3 -0.179 3.785 3.960 0.008 0.000 0.239 145 G C 0.070 175.064 174.900 0.156 0.000 1.331 145 G CA 0.408 45.555 45.100 0.078 0.000 0.890 145 G HN 1.123 nan 8.290 nan 0.000 0.572 146 D N -0.066 120.428 120.400 0.156 0.000 2.440 146 D HA 0.204 4.849 4.640 0.008 0.000 0.216 146 D C 0.845 177.333 176.300 0.314 0.000 1.150 146 D CA 0.817 54.971 54.000 0.258 0.000 0.832 146 D CB -0.034 40.852 40.800 0.145 0.000 0.992 146 D HN 1.032 nan 8.370 nan 0.000 0.502 147 Q N -0.409 119.436 119.800 0.074 0.000 2.394 147 Q HA 0.465 4.809 4.340 0.008 0.000 0.273 147 Q C -0.651 174.854 176.000 -0.824 0.000 1.089 147 Q CA -1.114 54.519 55.803 -0.284 0.000 0.812 147 Q CB 2.139 30.795 28.738 -0.137 0.000 1.353 147 Q HN 0.087 nan 8.270 nan 0.000 0.438 148 I N 2.301 122.058 120.570 -1.355 0.000 2.754 148 I HA 0.145 4.320 4.170 0.008 0.000 0.285 148 I C -0.334 175.498 176.117 -0.475 0.000 1.166 148 I CA 0.434 61.009 61.300 -1.207 0.000 1.417 148 I CB 0.811 38.242 38.000 -0.948 0.000 1.382 148 I HN 0.960 nan 8.210 nan 0.000 0.588 149 S N 4.994 120.485 115.700 -0.347 0.000 2.704 149 S HA 0.357 4.832 4.470 0.008 0.000 0.296 149 S C 0.522 175.046 174.600 -0.126 0.000 1.138 149 S CA -0.660 57.413 58.200 -0.212 0.000 0.875 149 S CB 1.136 64.151 63.200 -0.309 0.000 1.151 149 S HN 0.642 nan 8.310 nan 0.000 0.500 150 F N 0.141 120.042 119.950 -0.083 0.000 2.269 150 F HA 0.244 4.776 4.527 0.007 0.000 0.301 150 F C 2.181 177.964 175.800 -0.028 0.000 1.082 150 F CA 0.712 58.702 58.000 -0.016 0.000 1.360 150 F CB -1.053 37.833 39.000 -0.191 0.000 1.041 150 F HN 0.638 nan 8.300 nan 0.000 0.512 151 A N 0.668 123.025 122.820 -0.772 0.000 2.015 151 A HA -0.154 4.171 4.320 0.008 0.000 0.219 151 A C 2.025 179.495 177.584 -0.190 0.000 1.163 151 A CA 1.709 53.462 52.037 -0.473 0.000 0.646 151 A CB -0.942 17.719 19.000 -0.565 0.000 0.806 151 A HN 0.482 nan 8.150 nan 0.000 0.448 152 D N -1.059 119.227 120.400 -0.190 0.000 2.097 152 D HA -0.163 4.482 4.640 0.008 0.000 0.195 152 D C 1.631 177.828 176.300 -0.172 0.000 0.989 152 D CA 1.525 55.452 54.000 -0.123 0.000 0.827 152 D CB -0.261 40.392 40.800 -0.246 0.000 0.966 152 D HN 0.622 nan 8.370 nan 0.000 0.456 153 Y N 1.243 121.515 120.300 -0.047 0.000 2.242 153 Y HA -0.101 4.454 4.550 0.007 0.000 0.291 153 Y C 2.229 178.104 175.900 -0.041 0.000 1.137 153 Y CA 0.842 58.910 58.100 -0.053 0.000 1.181 153 Y CB -0.643 37.769 38.460 -0.080 0.000 0.989 153 Y HN 0.020 nan 8.280 nan 0.000 0.527 154 N N -0.036 118.727 118.700 0.104 0.000 2.106 154 N HA -0.181 4.563 4.740 0.008 0.000 0.188 154 N C 1.877 177.369 175.510 -0.031 0.000 1.029 154 N CA 0.797 53.871 53.050 0.040 0.000 0.848 154 N CB -0.159 38.357 38.487 0.047 0.000 1.007 154 N HN 0.201 nan 8.380 nan 0.000 0.423 155 L N 1.249 122.425 121.223 -0.078 0.000 2.046 155 L HA -0.076 4.269 4.340 0.008 0.000 0.208 155 L C 2.083 178.912 176.870 -0.067 0.000 1.077 155 L CA 1.235 55.969 54.840 -0.176 0.000 0.747 155 L CB -0.911 41.022 42.059 -0.210 0.000 0.896 155 L HN 0.248 nan 8.230 nan 0.000 0.432 156 L N -0.053 121.183 121.223 0.023 0.000 2.012 156 L HA -0.245 4.099 4.340 0.008 0.000 0.210 156 L C 2.188 179.071 176.870 0.021 0.000 1.073 156 L CA 2.388 57.240 54.840 0.021 0.000 0.748 156 L CB -1.075 40.947 42.059 -0.061 0.000 0.891 156 L HN 0.528 nan 8.230 nan 0.000 0.431 157 D N -1.034 119.387 120.400 0.035 0.000 2.104 157 D HA -0.255 4.390 4.640 0.008 0.000 0.194 157 D C 2.178 178.484 176.300 0.010 0.000 0.994 157 D CA 1.601 55.634 54.000 0.055 0.000 0.830 157 D CB -0.212 40.630 40.800 0.071 0.000 0.959 157 D HN 0.323 nan 8.370 nan 0.000 0.452 158 L N 0.110 121.315 121.223 -0.031 0.000 2.012 158 L HA -0.116 4.229 4.340 0.008 0.000 0.210 158 L C 2.196 179.096 176.870 0.050 0.000 1.073 158 L CA 1.537 56.358 54.840 -0.032 0.000 0.748 158 L CB -0.449 41.532 42.059 -0.130 0.000 0.891 158 L HN 0.200 nan 8.230 nan 0.000 0.431 159 L N -1.471 119.743 121.223 -0.016 0.000 2.056 159 L HA -0.233 4.112 4.340 0.008 0.000 0.207 159 L C 2.530 179.449 176.870 0.081 0.000 1.078 159 L CA 1.236 56.091 54.840 0.024 0.000 0.749 159 L CB -0.664 41.404 42.059 0.015 0.000 0.901 159 L HN 0.302 nan 8.230 nan 0.000 0.433 160 L N 0.322 121.583 121.223 0.063 0.000 2.012 160 L HA -0.237 4.107 4.340 0.008 0.000 0.210 160 L C 2.606 179.515 176.870 0.065 0.000 1.073 160 L CA 1.666 56.553 54.840 0.077 0.000 0.748 160 L CB -0.562 41.557 42.059 0.100 0.000 0.891 160 L HN 0.366 nan 8.230 nan 0.000 0.431 161 I N -3.491 117.082 120.570 0.006 0.000 2.493 161 I HA -0.233 3.942 4.170 0.008 0.000 0.254 161 I C 2.108 178.156 176.117 -0.115 0.000 1.160 161 I CA 1.432 62.677 61.300 -0.091 0.000 1.445 161 I CB -0.625 37.191 38.000 -0.307 0.000 1.086 161 I HN 0.213 nan 8.210 nan 0.000 0.433 162 H N 1.056 120.105 119.070 -0.035 0.000 2.470 162 H HA 0.040 4.598 4.556 0.004 0.000 0.289 162 H C 2.060 177.448 175.328 0.099 0.000 1.033 162 H CA 1.017 57.105 56.048 0.068 0.000 1.331 162 H CB 0.132 29.935 29.762 0.068 0.000 1.414 162 H HN 0.278 nan 8.280 nan 0.000 0.545 163 E N 0.188 120.487 120.200 0.166 0.000 2.150 163 E HA -0.095 4.259 4.350 0.008 0.000 0.193 163 E C 2.239 178.903 176.600 0.107 0.000 0.985 163 E CA 0.486 56.964 56.400 0.131 0.000 0.814 163 E CB -0.055 29.708 29.700 0.105 0.000 0.752 163 E HN 0.286 nan 8.360 nan 0.000 0.466 164 V N 0.946 120.915 119.914 0.092 0.000 2.407 164 V HA -0.184 3.941 4.120 0.008 0.000 0.245 164 V C 2.396 178.547 176.094 0.095 0.000 1.041 164 V CA 1.114 63.462 62.300 0.080 0.000 1.040 164 V CB -0.361 31.502 31.823 0.066 0.000 0.671 164 V HN 0.168 nan 8.190 nan 0.000 0.455 165 L N 0.609 121.897 121.223 0.109 0.000 2.056 165 L HA 0.188 4.533 4.340 0.008 0.000 0.207 165 L C 1.302 178.246 176.870 0.123 0.000 1.078 165 L CA 2.087 57.001 54.840 0.123 0.000 0.749 165 L CB -0.293 41.837 42.059 0.120 0.000 0.901 165 L HN 0.215 nan 8.230 nan 0.000 0.433 166 A N -0.222 122.688 122.820 0.150 0.000 3.030 166 A HA 0.587 4.911 4.320 0.008 0.000 0.335 166 A C -2.549 175.112 177.584 0.128 0.000 1.089 166 A CA -1.281 50.843 52.037 0.144 0.000 0.807 166 A CB -0.353 18.762 19.000 0.192 0.000 1.099 166 A HN 0.088 nan 8.150 nan 0.000 0.474 167 P HA 0.192 nan 4.420 nan 0.000 0.261 167 P C 1.235 178.585 177.300 0.084 0.000 1.173 167 P CA 2.351 65.503 63.100 0.086 0.000 0.760 167 P CB 0.635 32.375 31.700 0.067 0.000 0.783 168 G N 2.506 111.357 108.800 0.085 0.000 2.176 168 G HA2 -0.376 3.589 3.960 0.008 0.000 0.253 168 G HA3 -0.376 3.589 3.960 0.008 0.000 0.253 168 G C 1.147 176.106 174.900 0.099 0.000 0.979 168 G CA 0.168 45.315 45.100 0.078 0.000 0.641 168 G HN 0.701 nan 8.290 nan 0.000 0.530 169 C N -0.885 118.495 119.300 0.134 0.000 2.409 169 C HA 0.337 4.802 4.460 0.008 0.000 0.288 169 C C 2.256 177.397 174.990 0.250 0.000 1.395 169 C CA 1.132 60.258 59.018 0.180 0.000 1.792 169 C CB -0.956 26.907 27.740 0.204 0.000 1.847 169 C HN 0.292 nan 8.230 nan 0.000 0.534 170 L N 1.094 122.443 121.223 0.211 0.000 2.592 170 L HA 0.192 4.536 4.340 0.008 0.000 0.227 170 L C 1.753 178.727 176.870 0.172 0.000 1.127 170 L CA 1.142 56.143 54.840 0.268 0.000 0.884 170 L CB -0.747 41.425 42.059 0.187 0.000 1.065 170 L HN 0.214 nan 8.230 nan 0.000 0.457 171 D N 0.235 120.684 120.400 0.083 0.000 2.218 171 D HA -0.097 4.547 4.640 0.008 0.000 0.204 171 D C 2.056 178.305 176.300 -0.084 0.000 0.976 171 D CA 1.279 55.285 54.000 0.010 0.000 0.853 171 D CB 0.178 40.979 40.800 0.002 0.000 0.939 171 D HN 0.290 nan 8.370 nan 0.000 0.481 172 A N -0.531 122.160 122.820 -0.215 0.000 2.238 172 A HA 0.090 4.414 4.320 0.008 0.000 0.208 172 A C 0.058 177.122 177.584 -0.867 0.000 1.177 172 A CA 0.035 51.746 52.037 -0.544 0.000 0.804 172 A CB -0.234 18.337 19.000 -0.716 0.000 0.823 172 A HN 0.058 nan 8.150 nan 0.000 0.482 173 F N -0.203 119.754 119.950 0.010 0.000 2.564 173 F HA 0.332 4.860 4.527 0.001 0.000 0.368 173 F C -1.792 174.014 175.800 0.010 0.000 1.127 173 F CA -2.449 55.555 58.000 0.007 0.000 1.170 173 F CB 1.416 40.422 39.000 0.011 0.000 1.397 173 F HN -0.023 nan 8.300 nan 0.000 0.493 174 P HA -0.206 nan 4.420 nan 0.000 0.216 174 P C 1.789 179.139 177.300 0.083 0.000 1.153 174 P CA 1.245 64.384 63.100 0.065 0.000 0.858 174 P CB 0.643 32.358 31.700 0.026 0.000 0.789 175 L N -1.064 120.213 121.223 0.089 0.000 2.027 175 L HA -0.089 4.255 4.340 0.008 0.000 0.206 175 L C 2.799 179.719 176.870 0.083 0.000 1.074 175 L CA 1.539 56.417 54.840 0.063 0.000 0.745 175 L CB -1.833 40.244 42.059 0.030 0.000 0.898 175 L HN -0.097 nan 8.230 nan 0.000 0.433 176 L N -1.779 119.503 121.223 0.098 0.000 2.046 176 L HA -0.210 4.135 4.340 0.008 0.000 0.208 176 L C 2.697 179.669 176.870 0.171 0.000 1.077 176 L CA 1.299 56.197 54.840 0.096 0.000 0.747 176 L CB -0.563 41.533 42.059 0.061 0.000 0.896 176 L HN 0.276 nan 8.230 nan 0.000 0.432 177 S N -0.294 115.497 115.700 0.151 0.000 2.356 177 S HA -0.199 4.275 4.470 0.008 0.000 0.223 177 S C 2.128 176.786 174.600 0.097 0.000 1.032 177 S CA 1.373 59.645 58.200 0.120 0.000 1.005 177 S CB -0.107 63.152 63.200 0.099 0.000 0.867 177 S HN 0.448 nan 8.310 nan 0.000 0.449 178 A N -0.069 122.805 122.820 0.090 0.000 1.933 178 A HA -0.055 4.270 4.320 0.008 0.000 0.218 178 A C 2.011 179.639 177.584 0.073 0.000 1.175 178 A CA 1.691 53.764 52.037 0.061 0.000 0.628 178 A CB -1.122 17.905 19.000 0.045 0.000 0.814 178 A HN 0.783 nan 8.150 nan 0.000 0.444 179 Y N 0.597 120.874 120.300 -0.037 0.000 2.145 179 Y HA -0.188 4.367 4.550 0.008 0.000 0.286 179 Y C 2.290 178.158 175.900 -0.053 0.000 1.145 179 Y CA 2.030 60.092 58.100 -0.064 0.000 1.148 179 Y CB -0.410 38.015 38.460 -0.058 0.000 0.981 179 Y HN 0.058 nan 8.280 nan 0.000 0.507 180 V N 0.404 120.352 119.914 0.057 0.000 2.255 180 V HA -0.305 3.820 4.120 0.008 0.000 0.247 180 V C 2.646 178.689 176.094 -0.086 0.000 1.051 180 V CA 2.088 64.358 62.300 -0.050 0.000 1.018 180 V CB -1.618 30.235 31.823 0.050 0.000 0.641 180 V HN 0.653 nan 8.190 nan 0.000 0.445 181 G N -0.620 108.160 108.800 -0.034 0.000 2.440 181 G HA2 -0.312 3.652 3.960 0.008 0.000 0.218 181 G HA3 -0.312 3.652 3.960 0.008 0.000 0.218 181 G C 1.722 176.580 174.900 -0.069 0.000 1.154 181 G CA 1.046 46.125 45.100 -0.036 0.000 0.767 181 G HN 0.431 nan 8.290 nan 0.000 0.552 182 R N -0.087 120.355 120.500 -0.097 0.000 2.070 182 R HA 0.060 4.404 4.340 0.008 0.000 0.233 182 R C 2.606 178.810 176.300 -0.159 0.000 1.137 182 R CA 1.173 57.198 56.100 -0.124 0.000 0.945 182 R CB -0.421 29.790 30.300 -0.147 0.000 0.845 182 R HN 0.375 nan 8.270 nan 0.000 0.430 183 L N 0.325 121.390 121.223 -0.264 0.000 2.046 183 L HA -0.126 4.219 4.340 0.008 0.000 0.208 183 L C 2.414 179.201 176.870 -0.137 0.000 1.077 183 L CA 1.287 55.977 54.840 -0.250 0.000 0.747 183 L CB -0.336 41.450 42.059 -0.456 0.000 0.896 183 L HN 0.253 nan 8.230 nan 0.000 0.432 184 S N -0.055 115.572 115.700 -0.122 0.000 2.442 184 S HA -0.090 4.384 4.470 0.008 0.000 0.236 184 S C 1.942 176.520 174.600 -0.037 0.000 1.007 184 S CA 1.013 59.174 58.200 -0.064 0.000 0.965 184 S CB -0.106 63.062 63.200 -0.053 0.000 0.773 184 S HN 0.490 nan 8.310 nan 0.000 0.504 185 A N 1.140 123.935 122.820 -0.042 0.000 2.169 185 A HA 0.158 4.482 4.320 0.008 0.000 0.212 185 A C 0.920 178.500 177.584 -0.007 0.000 1.153 185 A CA -0.080 51.944 52.037 -0.022 0.000 0.756 185 A CB -0.093 18.891 19.000 -0.027 0.000 0.813 185 A HN 0.340 nan 8.150 nan 0.000 0.471 186 R N 0.614 121.112 120.500 -0.004 0.000 2.480 186 R HA 0.099 4.443 4.340 0.008 0.000 0.303 186 R C -1.733 174.588 176.300 0.034 0.000 0.985 186 R CA -1.074 55.039 56.100 0.022 0.000 1.051 186 R CB 0.057 30.380 30.300 0.039 0.000 0.935 186 R HN 0.164 nan 8.270 nan 0.000 0.410 187 P HA -0.316 nan 4.420 nan 0.000 0.219 187 P C 0.514 177.847 177.300 0.055 0.000 1.159 187 P CA 1.695 64.818 63.100 0.040 0.000 0.944 187 P CB 0.176 31.898 31.700 0.037 0.000 0.792 188 K N -1.047 119.391 120.400 0.064 0.000 2.097 188 K HA -0.104 4.220 4.320 0.008 0.000 0.206 188 K C 2.229 178.897 176.600 0.114 0.000 1.049 188 K CA 1.014 57.351 56.287 0.083 0.000 0.933 188 K CB -0.772 31.771 32.500 0.072 0.000 0.717 188 K HN 0.139 nan 8.250 nan 0.000 0.442 189 L N 1.400 122.683 121.223 0.101 0.000 2.027 189 L HA -0.212 4.132 4.340 0.008 0.000 0.206 189 L C 2.620 179.554 176.870 0.106 0.000 1.074 189 L CA 1.437 56.350 54.840 0.122 0.000 0.745 189 L CB -0.257 41.861 42.059 0.099 0.000 0.898 189 L HN 0.186 nan 8.230 nan 0.000 0.433 190 K N -0.092 120.343 120.400 0.058 0.000 2.032 190 K HA -0.236 4.088 4.320 0.008 0.000 0.209 190 K C 1.955 178.576 176.600 0.035 0.000 1.048 190 K CA 1.613 57.916 56.287 0.027 0.000 0.927 190 K CB -0.124 32.387 32.500 0.019 0.000 0.712 190 K HN 0.371 nan 8.250 nan 0.000 0.441 191 A N 0.693 123.554 122.820 0.068 0.000 1.902 191 A HA -0.164 4.161 4.320 0.008 0.000 0.217 191 A C 2.007 179.649 177.584 0.097 0.000 1.181 191 A CA 1.417 53.497 52.037 0.073 0.000 0.623 191 A CB -0.813 18.238 19.000 0.085 0.000 0.818 191 A HN 0.542 nan 8.150 nan 0.000 0.443 192 F N 0.680 120.629 119.950 -0.002 0.000 2.102 192 F HA -0.114 4.417 4.527 0.007 0.000 0.298 192 F C 1.858 177.616 175.800 -0.070 0.000 1.105 192 F CA 1.702 59.706 58.000 0.006 0.000 1.239 192 F CB -0.370 38.650 39.000 0.034 0.000 0.991 192 F HN 0.125 nan 8.300 nan 0.000 0.474 193 L N -0.068 121.012 121.223 -0.239 0.000 2.261 193 L HA -0.184 4.161 4.340 0.008 0.000 0.216 193 L C 2.475 179.209 176.870 -0.226 0.000 1.114 193 L CA 1.068 55.579 54.840 -0.548 0.000 0.777 193 L CB -0.985 40.856 42.059 -0.364 0.000 0.910 193 L HN 0.306 nan 8.230 nan 0.000 0.440 194 A N -0.751 122.005 122.820 -0.107 0.000 2.195 194 A HA 0.058 4.383 4.320 0.008 0.000 0.210 194 A C 1.343 178.913 177.584 -0.023 0.000 1.165 194 A CA 0.359 52.379 52.037 -0.028 0.000 0.806 194 A CB -0.166 18.828 19.000 -0.009 0.000 0.847 194 A HN 0.401 nan 8.150 nan 0.000 0.482 195 S N -0.163 115.496 115.700 -0.068 0.000 2.585 195 S HA 0.311 4.786 4.470 0.008 0.000 0.273 195 S C -1.696 172.880 174.600 -0.039 0.000 1.339 195 S CA -0.790 57.378 58.200 -0.053 0.000 1.028 195 S CB 0.835 63.994 63.200 -0.067 0.000 0.906 195 S HN 0.065 nan 8.310 nan 0.000 0.528 196 P HA -0.097 nan 4.420 nan 0.000 0.218 196 P C 1.351 178.640 177.300 -0.018 0.000 1.148 196 P CA 1.166 64.258 63.100 -0.014 0.000 0.822 196 P CB -0.006 31.690 31.700 -0.008 0.000 0.784 197 E N -1.733 118.455 120.200 -0.020 0.000 2.171 197 E HA -0.253 4.102 4.350 0.008 0.000 0.197 197 E C 1.684 178.285 176.600 0.002 0.000 0.997 197 E CA 1.138 57.544 56.400 0.010 0.000 0.810 197 E CB -0.304 29.423 29.700 0.046 0.000 0.738 197 E HN 0.273 nan 8.360 nan 0.000 0.467 198 Y N -0.685 119.454 120.300 -0.269 0.000 2.351 198 Y HA 0.020 4.575 4.550 0.007 0.000 0.291 198 Y C 2.008 177.827 175.900 -0.135 0.000 1.153 198 Y CA 0.738 58.665 58.100 -0.289 0.000 1.193 198 Y CB -0.131 37.941 38.460 -0.646 0.000 1.187 198 Y HN -0.148 nan 8.280 nan 0.000 0.524 199 V N 1.620 121.538 119.914 0.005 0.000 2.392 199 V HA -0.313 3.812 4.120 0.008 0.000 0.249 199 V C 1.189 177.229 176.094 -0.090 0.000 1.059 199 V CA 2.201 64.481 62.300 -0.033 0.000 1.051 199 V CB -0.692 31.154 31.823 0.038 0.000 0.658 199 V HN 0.463 nan 8.190 nan 0.000 0.455 200 N N -0.072 118.588 118.700 -0.066 0.000 2.370 200 N HA 0.136 4.881 4.740 0.008 0.000 0.198 200 N C -0.142 175.331 175.510 -0.061 0.000 1.156 200 N CA 0.164 53.182 53.050 -0.052 0.000 0.839 200 N CB 0.164 38.635 38.487 -0.026 0.000 0.989 200 N HN 0.286 nan 8.380 nan 0.000 0.468 201 L N 1.979 123.140 121.223 -0.103 0.000 2.317 201 L HA 0.471 4.815 4.340 0.008 0.000 0.281 201 L C -2.056 174.748 176.870 -0.110 0.000 1.024 201 L CA -2.249 52.541 54.840 -0.083 0.000 0.810 201 L CB 1.448 43.465 42.059 -0.071 0.000 1.240 201 L HN -0.061 nan 8.230 nan 0.000 0.427 202 P HA 0.223 nan 4.420 nan 0.000 0.274 202 P C 1.020 178.290 177.300 -0.051 0.000 1.231 202 P CA -0.210 62.852 63.100 -0.065 0.000 0.790 202 P CB 1.145 32.815 31.700 -0.049 0.000 0.951 203 I N 0.741 121.284 120.570 -0.045 0.000 2.202 203 I HA -0.206 3.969 4.170 0.008 0.000 0.242 203 I C 0.955 177.115 176.117 0.072 0.000 1.091 203 I CA 1.579 62.882 61.300 0.005 0.000 1.368 203 I CB -0.354 37.665 38.000 0.032 0.000 1.058 203 I HN 0.451 nan 8.210 nan 0.000 0.410 204 N N -0.927 117.792 118.700 0.033 0.000 2.545 204 N HA 0.362 5.107 4.740 0.008 0.000 0.289 204 N C 0.657 176.180 175.510 0.022 0.000 1.279 204 N CA -0.114 52.969 53.050 0.054 0.000 0.824 204 N CB 1.140 39.566 38.487 -0.102 0.000 1.395 204 N HN -0.047 nan 8.380 nan 0.000 0.526 205 G N -0.532 108.333 108.800 0.109 0.000 2.777 205 G HA2 -0.134 3.830 3.960 0.008 0.000 0.211 205 G HA3 -0.134 3.830 3.960 0.008 0.000 0.211 205 G C 0.599 175.498 174.900 -0.002 0.000 1.149 205 G CA 0.207 45.328 45.100 0.035 0.000 0.785 205 G HN 0.681 nan 8.290 nan 0.000 0.536 206 N N -0.222 118.441 118.700 -0.062 0.000 2.235 206 N HA 0.199 4.943 4.740 0.008 0.000 0.209 206 N C 1.406 176.809 175.510 -0.179 0.000 1.122 206 N CA 0.257 53.236 53.050 -0.119 0.000 0.845 206 N CB 0.019 38.407 38.487 -0.164 0.000 1.004 206 N HN 0.302 nan 8.380 nan 0.000 0.499 207 G N 0.090 108.788 108.800 -0.169 0.000 2.162 207 G HA2 -0.318 3.646 3.960 0.008 0.000 0.260 207 G HA3 -0.318 3.646 3.960 0.008 0.000 0.260 207 G C -0.264 174.492 174.900 -0.241 0.000 0.976 207 G CA 0.456 45.455 45.100 -0.169 0.000 0.655 207 G HN 0.501 nan 8.290 nan 0.000 0.533 208 K N 0.202 120.399 120.400 -0.337 0.000 2.118 208 K HA 0.677 5.001 4.320 0.008 0.000 0.254 208 K C 0.468 176.873 176.600 -0.324 0.000 0.961 208 K CA -0.293 55.706 56.287 -0.481 0.000 0.876 208 K CB 1.255 33.318 32.500 -0.729 0.000 1.077 208 K HN 0.654 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.656 119.800 -0.239 0.000 2.315 209 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 209 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 209 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481