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 2gss_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ 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 0.000 177.129 177.300 -0.286 0.000 1.155 2 P CA 0.000 62.942 63.100 -0.263 0.000 0.800 2 P CB 0.000 31.535 31.700 -0.276 0.000 0.726 3 Y N 0.888 121.150 120.300 -0.064 0.000 2.342 3 Y HA 0.667 5.221 4.550 0.007 0.000 0.334 3 Y C 0.603 176.386 175.900 -0.195 0.000 1.067 3 Y CA -0.365 57.603 58.100 -0.220 0.000 1.128 3 Y CB 2.018 40.467 38.460 -0.019 0.000 1.200 3 Y HN -0.226 nan 8.280 nan 0.000 0.464 4 T N 2.791 117.176 114.554 -0.281 0.000 2.928 4 T HA 0.470 4.823 4.350 0.006 0.000 0.296 4 T C -1.106 173.475 174.700 -0.199 0.000 1.000 4 T CA -0.648 61.373 62.100 -0.131 0.000 0.989 4 T CB 1.227 70.024 68.868 -0.118 0.000 1.005 4 T HN 0.271 nan 8.240 nan 0.000 0.442 5 V N 3.958 123.923 119.914 0.084 0.000 2.370 5 V HA 0.447 4.571 4.120 0.006 0.000 0.283 5 V C -0.179 175.986 176.094 0.118 0.000 1.023 5 V CA -0.656 61.738 62.300 0.156 0.000 0.857 5 V CB 1.569 33.535 31.823 0.239 0.000 0.985 5 V HN 0.727 nan 8.190 nan 0.000 0.443 6 V N 6.481 126.438 119.914 0.073 0.000 2.347 6 V HA 0.581 4.704 4.120 0.006 0.000 0.280 6 V C -0.739 175.398 176.094 0.072 0.000 1.021 6 V CA -0.467 61.864 62.300 0.052 0.000 0.847 6 V CB 0.974 32.808 31.823 0.018 0.000 0.990 6 V HN 0.776 nan 8.190 nan 0.000 0.444 7 Y N 4.268 124.465 120.300 -0.172 0.000 2.725 7 Y HA 0.632 5.185 4.550 0.005 0.000 0.333 7 Y C -0.781 174.924 175.900 -0.326 0.000 1.242 7 Y CA -1.911 55.988 58.100 -0.334 0.000 1.059 7 Y CB 1.487 39.870 38.460 -0.129 0.000 1.306 7 Y HN 0.474 nan 8.280 nan 0.000 0.454 8 F N 3.816 123.383 119.950 -0.638 0.000 2.440 8 F HA 0.333 4.863 4.527 0.006 0.000 0.323 8 F C -1.616 174.025 175.800 -0.264 0.000 1.192 8 F CA -2.008 55.698 58.000 -0.489 0.000 1.252 8 F CB -0.035 38.560 39.000 -0.676 0.000 1.214 8 F HN 0.186 nan 8.300 nan 0.000 0.578 9 P HA 0.116 nan 4.420 nan 0.000 0.226 9 P C -0.886 176.449 177.300 0.059 0.000 1.783 9 P CA 0.348 63.490 63.100 0.069 0.000 0.980 9 P CB -0.231 31.501 31.700 0.054 0.000 1.967 10 V N -1.535 118.435 119.914 0.093 0.000 3.188 10 V HA 0.465 4.588 4.120 0.006 0.000 0.305 10 V C 1.269 177.509 176.094 0.244 0.000 1.232 10 V CA -1.188 61.178 62.300 0.111 0.000 1.043 10 V CB 2.407 34.279 31.823 0.081 0.000 1.068 10 V HN -0.064 nan 8.190 nan 0.000 0.439 11 R N 1.456 122.056 120.500 0.167 0.000 2.056 11 R HA 0.275 4.618 4.340 0.006 0.000 0.227 11 R C 1.749 178.227 176.300 0.296 0.000 1.149 11 R CA 1.392 57.598 56.100 0.177 0.000 0.937 11 R CB -0.878 29.435 30.300 0.022 0.000 0.835 11 R HN 1.442 nan 8.270 nan 0.000 0.430 12 G N 1.296 110.266 108.800 0.283 0.000 2.660 12 G HA2 -0.416 3.548 3.960 0.006 0.000 0.338 12 G HA3 -0.416 3.548 3.960 0.006 0.000 0.338 12 G C 0.548 175.574 174.900 0.209 0.000 1.336 12 G CA 0.991 46.292 45.100 0.334 0.000 0.990 12 G HN 0.414 nan 8.290 nan 0.000 0.537 13 R N -0.764 119.843 120.500 0.178 0.000 2.323 13 R HA 0.185 4.529 4.340 0.006 0.000 0.198 13 R C 1.909 178.063 176.300 -0.243 0.000 0.988 13 R CA 0.765 56.848 56.100 -0.028 0.000 1.041 13 R CB -0.339 29.964 30.300 0.005 0.000 0.926 13 R HN 0.388 nan 8.270 nan 0.000 0.476 14 C N -0.896 118.199 119.300 -0.343 0.000 3.070 14 C HA 0.298 4.762 4.460 0.006 0.000 0.280 14 C C 2.464 177.395 174.990 -0.098 0.000 1.264 14 C CA -0.192 58.622 59.018 -0.340 0.000 1.690 14 C CB 0.034 27.473 27.740 -0.502 0.000 2.049 14 C HN 0.543 nan 8.230 nan 0.000 0.636 15 A N 1.440 124.279 122.820 0.032 0.000 1.865 15 A HA -0.044 4.280 4.320 0.006 0.000 0.217 15 A C 2.369 180.014 177.584 0.103 0.000 1.191 15 A CA 2.284 54.425 52.037 0.173 0.000 0.623 15 A CB -0.957 18.175 19.000 0.219 0.000 0.826 15 A HN 0.548 nan 8.150 nan 0.000 0.444 16 A N 0.195 123.028 122.820 0.022 0.000 1.877 16 A HA -0.029 4.294 4.320 0.006 0.000 0.216 16 A C 2.154 179.638 177.584 -0.168 0.000 1.186 16 A CA 1.872 53.903 52.037 -0.010 0.000 0.620 16 A CB -0.905 18.101 19.000 0.010 0.000 0.822 16 A HN 1.101 nan 8.150 nan 0.000 0.443 17 L N -1.914 119.154 121.223 -0.259 0.000 2.141 17 L HA -0.003 4.340 4.340 0.006 0.000 0.209 17 L C 2.165 178.672 176.870 -0.605 0.000 1.094 17 L CA 2.000 56.573 54.840 -0.445 0.000 0.763 17 L CB -0.659 41.107 42.059 -0.489 0.000 0.908 17 L HN 0.182 nan 8.230 nan 0.000 0.437 18 R N -0.305 119.902 120.500 -0.488 0.000 2.073 18 R HA 0.061 4.404 4.340 0.006 0.000 0.229 18 R C 2.298 178.107 176.300 -0.818 0.000 1.120 18 R CA 1.774 57.469 56.100 -0.676 0.000 0.967 18 R CB -0.437 29.821 30.300 -0.070 0.000 0.862 18 R HN 0.405 nan 8.270 nan 0.000 0.436 19 M N 0.477 119.800 119.600 -0.461 0.000 2.117 19 M HA -0.181 4.303 4.480 0.006 0.000 0.262 19 M C 2.363 178.272 176.300 -0.652 0.000 1.065 19 M CA 1.515 56.578 55.300 -0.395 0.000 1.114 19 M CB -0.333 32.263 32.600 -0.008 0.000 1.361 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.694 121.337 121.223 -0.967 0.000 1.994 20 L HA -0.240 4.104 4.340 0.006 0.000 0.208 20 L C 2.283 178.658 176.870 -0.825 0.000 1.071 20 L CA 1.498 55.481 54.840 -1.428 0.000 0.745 20 L CB -0.268 41.107 42.059 -1.141 0.000 0.892 20 L HN 0.253 nan 8.230 nan 0.000 0.431 21 L N -0.204 120.547 121.223 -0.787 0.000 2.012 21 L HA -0.243 4.100 4.340 0.006 0.000 0.210 21 L C 2.847 179.514 176.870 -0.339 0.000 1.073 21 L CA 1.343 55.799 54.840 -0.640 0.000 0.748 21 L CB -0.876 40.521 42.059 -1.103 0.000 0.891 21 L HN 0.413 nan 8.230 nan 0.000 0.431 22 A N -0.198 122.367 122.820 -0.425 0.000 1.858 22 A HA -0.291 4.032 4.320 0.006 0.000 0.216 22 A C 1.995 179.525 177.584 -0.090 0.000 1.190 22 A CA 2.155 54.104 52.037 -0.147 0.000 0.617 22 A CB -0.721 17.964 19.000 -0.524 0.000 0.827 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 D N -1.062 119.246 120.400 -0.154 0.000 2.218 23 D HA -0.101 4.542 4.640 0.006 0.000 0.204 23 D C 1.680 177.977 176.300 -0.006 0.000 0.976 23 D CA 0.907 54.897 54.000 -0.016 0.000 0.853 23 D CB 0.004 40.872 40.800 0.114 0.000 0.939 23 D HN 0.308 nan 8.370 nan 0.000 0.481 24 Q N -0.596 119.158 119.800 -0.076 0.000 2.320 24 Q HA 0.213 4.556 4.340 0.006 0.000 0.201 24 Q C 1.172 177.177 176.000 0.009 0.000 0.910 24 Q CA 0.582 56.364 55.803 -0.035 0.000 0.946 24 Q CB 0.483 29.170 28.738 -0.086 0.000 1.062 24 Q HN 0.357 nan 8.270 nan 0.000 0.503 25 G N 1.591 110.409 108.800 0.030 0.000 2.249 25 G HA2 -0.240 3.724 3.960 0.006 0.000 0.273 25 G HA3 -0.240 3.724 3.960 0.006 0.000 0.273 25 G C 0.028 174.990 174.900 0.104 0.000 1.036 25 G CA 0.164 45.304 45.100 0.067 0.000 0.824 25 G HN 0.191 nan 8.290 nan 0.000 0.504 26 Q N -0.035 119.851 119.800 0.143 0.000 2.227 26 Q HA 0.604 4.948 4.340 0.006 0.000 0.245 26 Q C 0.172 176.400 176.000 0.380 0.000 0.926 26 Q CA -0.193 55.756 55.803 0.242 0.000 0.895 26 Q CB 1.665 30.554 28.738 0.251 0.000 1.230 26 Q HN 0.278 nan 8.270 nan 0.000 0.450 27 S N 1.861 117.768 115.700 0.345 0.000 2.489 27 S HA 0.693 5.166 4.470 0.006 0.000 0.291 27 S C -0.711 174.177 174.600 0.481 0.000 1.151 27 S CA -0.780 57.593 58.200 0.287 0.000 1.082 27 S CB 0.524 63.788 63.200 0.107 0.000 1.019 27 S HN 0.573 nan 8.310 nan 0.000 0.492 28 W N 1.725 123.088 121.300 0.106 0.000 3.075 28 W HA 0.801 5.465 4.660 0.006 0.000 0.334 28 W C -1.404 175.149 176.519 0.058 0.000 1.243 28 W CA -1.090 56.326 57.345 0.119 0.000 1.170 28 W CB 0.728 30.277 29.460 0.148 0.000 1.452 28 W HN 0.432 nan 8.180 nan 0.000 0.572 29 K N 1.542 122.062 120.400 0.199 0.000 2.207 29 K HA 0.392 4.716 4.320 0.006 0.000 0.255 29 K C -0.843 175.853 176.600 0.161 0.000 0.941 29 K CA -0.270 56.047 56.287 0.049 0.000 0.825 29 K CB 1.540 34.059 32.500 0.032 0.000 1.119 29 K HN 0.444 nan 8.250 nan 0.000 0.430 30 E N 3.051 123.301 120.200 0.083 0.000 2.133 30 E HA 0.196 4.549 4.350 0.006 0.000 0.274 30 E C -0.837 175.820 176.600 0.094 0.000 0.930 30 E CA -0.458 56.034 56.400 0.154 0.000 0.770 30 E CB 1.580 31.370 29.700 0.150 0.000 1.104 30 E HN 0.533 nan 8.360 nan 0.000 0.403 31 E N 2.350 122.609 120.200 0.097 0.000 2.101 31 E HA 0.244 4.598 4.350 0.006 0.000 0.260 31 E C -0.529 176.110 176.600 0.066 0.000 0.897 31 E CA -0.575 55.863 56.400 0.063 0.000 0.744 31 E CB 1.936 31.663 29.700 0.045 0.000 1.140 31 E HN 0.158 nan 8.360 nan 0.000 0.419 32 V N 3.514 123.466 119.914 0.063 0.000 2.488 32 V HA 0.098 4.221 4.120 0.006 0.000 0.277 32 V C 0.329 176.451 176.094 0.047 0.000 1.046 32 V CA -0.478 61.856 62.300 0.058 0.000 0.986 32 V CB 1.278 33.140 31.823 0.065 0.000 0.989 32 V HN 0.346 nan 8.190 nan 0.000 0.475 33 V N 5.139 125.064 119.914 0.017 0.000 2.347 33 V HA 0.346 4.469 4.120 0.006 0.000 0.280 33 V C 0.650 176.844 176.094 0.166 0.000 1.021 33 V CA -0.436 61.900 62.300 0.060 0.000 0.847 33 V CB 1.616 33.397 31.823 -0.071 0.000 0.990 33 V HN 1.052 nan 8.190 nan 0.000 0.444 34 T N 1.707 116.362 114.554 0.168 0.000 2.849 34 T HA 0.258 4.612 4.350 0.006 0.000 0.284 34 T C 1.243 176.076 174.700 0.221 0.000 1.004 34 T CA -0.019 62.177 62.100 0.160 0.000 1.021 34 T CB 1.736 70.667 68.868 0.106 0.000 1.013 34 T HN 0.267 nan 8.240 nan 0.000 0.527 35 V N 1.438 121.439 119.914 0.144 0.000 2.469 35 V HA -0.141 3.982 4.120 0.006 0.000 0.251 35 V C 2.334 178.532 176.094 0.173 0.000 1.064 35 V CA 2.315 64.697 62.300 0.137 0.000 1.066 35 V CB -0.986 30.854 31.823 0.028 0.000 0.667 35 V HN 0.983 nan 8.190 nan 0.000 0.461 36 E N -0.176 120.100 120.200 0.126 0.000 2.047 36 E HA -0.160 4.193 4.350 0.006 0.000 0.191 36 E C 2.221 178.897 176.600 0.125 0.000 0.987 36 E CA 1.956 58.416 56.400 0.100 0.000 0.799 36 E CB -0.649 29.092 29.700 0.069 0.000 0.752 36 E HN 0.615 nan 8.360 nan 0.000 0.449 37 T N 0.616 115.265 114.554 0.159 0.000 2.684 37 T HA -0.210 4.144 4.350 0.006 0.000 0.267 37 T C 1.311 176.149 174.700 0.232 0.000 1.036 37 T CA 1.170 63.372 62.100 0.169 0.000 1.148 37 T CB -0.471 68.506 68.868 0.182 0.000 0.863 37 T HN 0.390 nan 8.240 nan 0.000 0.436 38 W N 1.836 123.205 121.300 0.115 0.000 2.358 38 W HA -0.150 4.514 4.660 0.006 0.000 0.303 38 W C 1.966 178.536 176.519 0.085 0.000 1.208 38 W CA 1.126 58.559 57.345 0.147 0.000 1.274 38 W CB -0.147 29.482 29.460 0.282 0.000 1.138 38 W HN 0.377 nan 8.180 nan 0.000 0.515 39 Q N -0.109 119.763 119.800 0.120 0.000 2.436 39 Q HA -0.189 4.154 4.340 0.006 0.000 0.209 39 Q C 2.035 178.001 176.000 -0.057 0.000 0.965 39 Q CA 0.848 56.645 55.803 -0.011 0.000 0.910 39 Q CB -0.269 28.496 28.738 0.045 0.000 0.980 39 Q HN 0.318 nan 8.270 nan 0.000 0.491 40 E N -0.136 120.044 120.200 -0.032 0.000 2.153 40 E HA -0.177 4.176 4.350 0.006 0.000 0.194 40 E C 1.253 177.797 176.600 -0.093 0.000 0.988 40 E CA 1.279 57.655 56.400 -0.039 0.000 0.811 40 E CB 0.104 29.800 29.700 -0.006 0.000 0.746 40 E HN 0.469 nan 8.360 nan 0.000 0.466 41 G N 0.015 108.709 108.800 -0.176 0.000 2.358 41 G HA2 -0.401 3.562 3.960 0.006 0.000 0.224 41 G HA3 -0.401 3.562 3.960 0.006 0.000 0.224 41 G C 1.342 176.118 174.900 -0.205 0.000 1.073 41 G CA 1.127 46.088 45.100 -0.232 0.000 0.635 41 G HN 0.472 nan 8.290 nan 0.000 0.509 42 S N 0.877 116.504 115.700 -0.121 0.000 2.359 42 S HA 0.017 4.491 4.470 0.006 0.000 0.224 42 S C 2.276 176.829 174.600 -0.078 0.000 1.035 42 S CA 1.590 59.741 58.200 -0.081 0.000 1.018 42 S CB -0.490 62.688 63.200 -0.037 0.000 0.876 42 S HN 0.725 nan 8.310 nan 0.000 0.448 43 L N 1.560 122.748 121.223 -0.059 0.000 1.989 43 L HA -0.172 4.172 4.340 0.006 0.000 0.211 43 L C 2.917 179.758 176.870 -0.048 0.000 1.071 43 L CA 2.193 57.047 54.840 0.024 0.000 0.749 43 L CB -0.523 41.636 42.059 0.166 0.000 0.890 43 L HN 0.430 nan 8.230 nan 0.000 0.431 44 K N -0.307 119.846 120.400 -0.412 0.000 2.074 44 K HA -0.246 4.077 4.320 0.006 0.000 0.209 44 K C 1.911 178.381 176.600 -0.216 0.000 1.048 44 K CA 1.670 57.592 56.287 -0.608 0.000 0.926 44 K CB -0.149 31.666 32.500 -1.141 0.000 0.713 44 K HN 0.443 nan 8.250 nan 0.000 0.444 45 A N 0.656 123.361 122.820 -0.191 0.000 1.972 45 A HA -0.137 4.187 4.320 0.006 0.000 0.219 45 A C 2.012 179.548 177.584 -0.080 0.000 1.169 45 A CA 2.057 54.024 52.037 -0.117 0.000 0.635 45 A CB -0.519 18.419 19.000 -0.103 0.000 0.810 45 A HN 0.561 nan 8.150 nan 0.000 0.446 46 S N -1.784 113.888 115.700 -0.047 0.000 2.527 46 S HA 0.034 4.507 4.470 0.006 0.000 0.222 46 S C 0.642 175.225 174.600 -0.028 0.000 0.985 46 S CA 0.172 58.364 58.200 -0.015 0.000 0.921 46 S CB -1.041 62.179 63.200 0.034 0.000 0.772 46 S HN 0.428 nan 8.310 nan 0.000 0.529 47 C N 2.703 121.978 119.300 -0.043 0.000 2.585 47 C HA 0.364 4.827 4.460 0.006 0.000 0.406 47 C C 1.894 176.559 174.990 -0.540 0.000 1.312 47 C CA -0.756 58.119 59.018 -0.239 0.000 1.924 47 C CB -0.076 27.720 27.740 0.093 0.000 2.578 47 C HN 0.620 nan 8.230 nan 0.000 0.580 48 L N 3.655 124.184 121.223 -1.156 0.000 2.010 48 L HA -0.197 4.146 4.340 0.006 0.000 0.219 48 L C 1.261 177.714 176.870 -0.697 0.000 1.077 48 L CA 2.364 56.660 54.840 -0.908 0.000 0.773 48 L CB -0.535 40.847 42.059 -1.129 0.000 0.892 48 L HN 0.793 nan 8.230 nan 0.000 0.436 49 Y N -0.364 119.788 120.300 -0.247 0.000 2.681 49 Y HA 0.491 5.045 4.550 0.007 0.000 0.267 49 Y C 1.506 177.406 175.900 0.001 0.000 1.166 49 Y CA -0.362 57.693 58.100 -0.074 0.000 1.209 49 Y CB -0.231 38.219 38.460 -0.017 0.000 1.161 49 Y HN 0.245 nan 8.280 nan 0.000 0.534 50 G N 0.875 109.718 108.800 0.072 0.000 2.249 50 G HA2 -0.262 3.701 3.960 0.006 0.000 0.273 50 G HA3 -0.262 3.701 3.960 0.006 0.000 0.273 50 G C -0.101 175.046 174.900 0.411 0.000 1.036 50 G CA 0.322 45.518 45.100 0.159 0.000 0.824 50 G HN 0.441 nan 8.290 nan 0.000 0.504 51 Q N -1.716 118.338 119.800 0.423 0.000 2.511 51 Q HA 0.749 5.093 4.340 0.006 0.000 0.289 51 Q C -0.256 175.954 176.000 0.349 0.000 1.021 51 Q CA -1.022 55.050 55.803 0.448 0.000 0.785 51 Q CB 1.869 30.797 28.738 0.316 0.000 1.472 51 Q HN 0.223 nan 8.270 nan 0.000 0.411 52 L N 1.472 122.767 121.223 0.119 0.000 2.313 52 L HA 0.650 4.993 4.340 0.006 0.000 0.268 52 L C -2.141 174.853 176.870 0.207 0.000 1.010 52 L CA -2.074 52.800 54.840 0.057 0.000 0.814 52 L CB 1.418 43.211 42.059 -0.443 0.000 1.304 52 L HN 0.445 nan 8.230 nan 0.000 0.441 53 P HA 0.135 nan 4.420 nan 0.000 0.274 53 P C -1.523 175.817 177.300 0.068 0.000 1.237 53 P CA -0.433 62.698 63.100 0.052 0.000 0.793 53 P CB 1.320 32.885 31.700 -0.225 0.000 0.977 54 K N 1.583 121.990 120.400 0.012 0.000 2.259 54 K HA 0.514 4.838 4.320 0.006 0.000 0.252 54 K C -1.803 174.756 176.600 -0.069 0.000 0.936 54 K CA -0.691 55.492 56.287 -0.175 0.000 0.810 54 K CB 1.034 33.468 32.500 -0.110 0.000 1.143 54 K HN 0.351 nan 8.250 nan 0.000 0.427 55 F N 2.297 122.053 119.950 -0.323 0.000 2.565 55 F HA 0.360 4.891 4.527 0.006 0.000 0.313 55 F C -1.265 174.432 175.800 -0.172 0.000 1.091 55 F CA -0.388 57.493 58.000 -0.198 0.000 0.915 55 F CB 2.235 41.119 39.000 -0.194 0.000 1.208 55 F HN 0.505 nan 8.300 nan 0.000 0.453 56 Q N 3.748 123.155 119.800 -0.655 0.000 2.321 56 Q HA 0.289 4.633 4.340 0.006 0.000 0.270 56 Q C -1.869 173.853 176.000 -0.464 0.000 1.032 56 Q CA -0.898 54.663 55.803 -0.404 0.000 0.784 56 Q CB 2.371 30.958 28.738 -0.252 0.000 1.264 56 Q HN 0.475 nan 8.270 nan 0.000 0.448 57 D N 2.109 122.420 120.400 -0.149 0.000 2.408 57 D HA 0.408 5.051 4.640 0.006 0.000 0.261 57 D C 0.583 176.872 176.300 -0.019 0.000 1.190 57 D CA 0.631 54.654 54.000 0.039 0.000 0.910 57 D CB 0.584 41.610 40.800 0.376 0.000 1.097 57 D HN 0.733 nan 8.370 nan 0.000 0.522 58 G N 4.497 113.248 108.800 -0.081 0.000 2.556 58 G HA2 -0.314 3.649 3.960 0.006 0.000 0.283 58 G HA3 -0.314 3.649 3.960 0.006 0.000 0.283 58 G C 0.585 175.452 174.900 -0.055 0.000 1.177 58 G CA 0.468 45.529 45.100 -0.065 0.000 0.978 58 G HN 0.586 nan 8.290 nan 0.000 0.554 59 D N 0.382 120.761 120.400 -0.036 0.000 2.325 59 D HA 0.328 4.972 4.640 0.006 0.000 0.225 59 D C 0.943 177.224 176.300 -0.031 0.000 1.096 59 D CA 0.054 54.035 54.000 -0.032 0.000 0.844 59 D CB 0.157 40.944 40.800 -0.021 0.000 0.925 59 D HN 0.565 nan 8.370 nan 0.000 0.513 60 L N 1.183 122.386 121.223 -0.034 0.000 2.265 60 L HA 0.390 4.734 4.340 0.006 0.000 0.288 60 L C -0.701 176.129 176.870 -0.067 0.000 1.058 60 L CA 0.152 54.966 54.840 -0.043 0.000 0.809 60 L CB 1.394 43.422 42.059 -0.051 0.000 1.179 60 L HN -0.202 nan 8.230 nan 0.000 0.429 61 T N 6.363 120.878 114.554 -0.066 0.000 2.758 61 T HA 0.596 4.950 4.350 0.006 0.000 0.285 61 T C -0.619 173.999 174.700 -0.137 0.000 0.981 61 T CA -0.338 61.692 62.100 -0.116 0.000 0.965 61 T CB 0.913 69.730 68.868 -0.085 0.000 0.927 61 T HN 0.260 nan 8.240 nan 0.000 0.448 62 L N 3.425 124.528 121.223 -0.201 0.000 2.333 62 L HA 0.669 5.013 4.340 0.006 0.000 0.269 62 L C -0.969 175.684 176.870 -0.363 0.000 1.010 62 L CA -1.018 53.730 54.840 -0.153 0.000 0.818 62 L CB 1.324 43.343 42.059 -0.066 0.000 1.306 62 L HN 0.625 nan 8.230 nan 0.000 0.430 63 Y N 0.676 121.014 120.300 0.063 0.000 2.576 63 Y HA 0.647 5.200 4.550 0.005 0.000 0.346 63 Y C -0.640 175.320 175.900 0.100 0.000 1.018 63 Y CA -0.856 57.303 58.100 0.098 0.000 1.050 63 Y CB 1.708 40.245 38.460 0.128 0.000 1.280 63 Y HN 0.471 nan 8.280 nan 0.000 0.474 64 Q N 0.164 120.114 119.800 0.250 0.000 2.636 64 Q HA -0.123 4.221 4.340 0.006 0.000 0.197 64 Q C 0.761 176.763 176.000 0.003 0.000 1.323 64 Q CA 0.559 56.439 55.803 0.129 0.000 0.441 64 Q CB -0.861 27.958 28.738 0.135 0.000 0.598 64 Q HN 1.007 nan 8.270 nan 0.000 0.320 65 S N 1.576 117.257 115.700 -0.032 0.000 2.374 65 S HA -0.249 4.224 4.470 0.006 0.000 0.227 65 S C 1.114 175.633 174.600 -0.135 0.000 1.037 65 S CA 1.964 60.094 58.200 -0.116 0.000 1.024 65 S CB -0.121 63.017 63.200 -0.102 0.000 0.861 65 S HN 0.658 nan 8.310 nan 0.000 0.456 66 N N 0.907 119.561 118.700 -0.077 0.000 2.331 66 N HA 0.019 4.763 4.740 0.006 0.000 0.180 66 N C 1.621 177.040 175.510 -0.152 0.000 1.019 66 N CA 1.400 54.397 53.050 -0.090 0.000 0.881 66 N CB -0.372 38.105 38.487 -0.016 0.000 0.972 66 N HN 0.415 nan 8.380 nan 0.000 0.435 67 T N 0.798 115.289 114.554 -0.105 0.000 2.777 67 T HA 0.022 4.376 4.350 0.006 0.000 0.266 67 T C 1.863 176.453 174.700 -0.183 0.000 1.040 67 T CA 0.716 62.757 62.100 -0.099 0.000 1.141 67 T CB -0.139 68.719 68.868 -0.016 0.000 0.868 67 T HN 0.169 nan 8.240 nan 0.000 0.444 68 I N 0.728 121.141 120.570 -0.262 0.000 2.179 68 I HA -0.132 4.042 4.170 0.006 0.000 0.242 68 I C 2.261 178.088 176.117 -0.484 0.000 1.088 68 I CA 1.169 62.193 61.300 -0.461 0.000 1.357 68 I CB -0.428 37.178 38.000 -0.657 0.000 1.051 68 I HN 0.179 nan 8.210 nan 0.000 0.409 69 L N 0.191 121.150 121.223 -0.440 0.000 2.017 69 L HA -0.211 4.133 4.340 0.006 0.000 0.208 69 L C 2.816 179.205 176.870 -0.802 0.000 1.073 69 L CA 1.517 56.064 54.840 -0.489 0.000 0.745 69 L CB -0.506 41.375 42.059 -0.297 0.000 0.894 69 L HN 0.157 nan 8.230 nan 0.000 0.432 70 R N -1.385 118.601 120.500 -0.857 0.000 2.092 70 R HA -0.199 4.145 4.340 0.006 0.000 0.231 70 R C 2.308 178.403 176.300 -0.341 0.000 1.119 70 R CA 1.384 56.950 56.100 -0.890 0.000 0.970 70 R CB -0.442 29.596 30.300 -0.436 0.000 0.864 70 R HN 0.384 nan 8.270 nan 0.000 0.440 71 H N 0.616 119.499 119.070 -0.311 0.000 2.293 71 H HA -0.096 4.464 4.556 0.005 0.000 0.300 71 H C 1.682 176.911 175.328 -0.164 0.000 1.082 71 H CA 1.503 57.447 56.048 -0.174 0.000 1.308 71 H CB -0.061 29.605 29.762 -0.162 0.000 1.375 71 H HN -0.024 nan 8.280 nan 0.000 0.495 72 L N 0.218 121.206 121.223 -0.392 0.000 2.083 72 L HA -0.001 4.343 4.340 0.006 0.000 0.209 72 L C 2.783 179.501 176.870 -0.254 0.000 1.083 72 L CA 1.859 56.462 54.840 -0.396 0.000 0.752 72 L CB -1.458 40.327 42.059 -0.456 0.000 0.899 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 G N -1.297 107.363 108.800 -0.234 0.000 2.422 73 G HA2 -0.292 3.671 3.960 0.006 0.000 0.218 73 G HA3 -0.292 3.671 3.960 0.006 0.000 0.218 73 G C 1.918 176.893 174.900 0.123 0.000 1.146 73 G CA 0.757 45.847 45.100 -0.017 0.000 0.769 73 G HN 0.296 nan 8.290 nan 0.000 0.547 74 R N 0.196 120.768 120.500 0.119 0.000 2.066 74 R HA -0.069 4.274 4.340 0.006 0.000 0.232 74 R C 2.923 179.219 176.300 -0.006 0.000 1.131 74 R CA 2.025 58.203 56.100 0.131 0.000 0.955 74 R CB -0.428 29.921 30.300 0.082 0.000 0.851 74 R HN 0.463 nan 8.270 nan 0.000 0.432 75 T N -1.657 112.822 114.554 -0.124 0.000 2.985 75 T HA -0.011 4.343 4.350 0.006 0.000 0.266 75 T C 1.398 176.068 174.700 -0.050 0.000 1.076 75 T CA 0.512 62.545 62.100 -0.113 0.000 1.135 75 T CB 0.114 68.853 68.868 -0.215 0.000 0.890 75 T HN 0.068 nan 8.240 nan 0.000 0.480 76 L N 1.176 122.369 121.223 -0.051 0.000 2.607 76 L HA 0.505 4.849 4.340 0.006 0.000 0.228 76 L C 1.725 178.598 176.870 0.005 0.000 1.123 76 L CA 0.365 55.193 54.840 -0.020 0.000 0.890 76 L CB -0.584 41.446 42.059 -0.048 0.000 1.103 76 L HN 0.607 nan 8.230 nan 0.000 0.468 77 G N 0.581 109.397 108.800 0.027 0.000 2.225 77 G HA2 -0.264 3.699 3.960 0.006 0.000 0.264 77 G HA3 -0.264 3.699 3.960 0.006 0.000 0.264 77 G C 0.304 175.238 174.900 0.056 0.000 1.060 77 G CA 0.365 45.492 45.100 0.045 0.000 0.833 77 G HN 0.328 nan 8.290 nan 0.000 0.498 78 L N -0.960 120.321 121.223 0.096 0.000 2.999 78 L HA 0.439 4.782 4.340 0.006 0.000 0.263 78 L C 0.200 177.177 176.870 0.180 0.000 1.320 78 L CA -0.669 54.222 54.840 0.086 0.000 0.913 78 L CB 0.345 42.459 42.059 0.093 0.000 1.296 78 L HN 0.165 nan 8.230 nan 0.000 0.546 79 Y N 1.101 121.452 120.300 0.085 0.000 2.685 79 Y HA 0.531 5.084 4.550 0.006 0.000 0.257 79 Y C 0.800 176.726 175.900 0.043 0.000 1.053 79 Y CA -0.540 57.639 58.100 0.133 0.000 1.106 79 Y CB 0.828 39.391 38.460 0.171 0.000 1.193 79 Y HN 0.363 nan 8.280 nan 0.000 0.602 80 G N 1.449 110.349 108.800 0.167 0.000 2.758 80 G HA2 -0.268 3.696 3.960 0.006 0.000 0.686 80 G HA3 -0.268 3.696 3.960 0.006 0.000 0.686 80 G C 0.584 175.524 174.900 0.067 0.000 1.389 80 G CA -0.155 45.004 45.100 0.098 0.000 0.845 80 G HN 0.469 nan 8.290 nan 0.000 0.572 81 K N -0.435 119.988 120.400 0.038 0.000 2.356 81 K HA 0.302 4.625 4.320 0.006 0.000 0.195 81 K C 0.486 177.097 176.600 0.019 0.000 1.037 81 K CA 1.427 57.728 56.287 0.025 0.000 1.014 81 K CB 0.246 32.757 32.500 0.019 0.000 0.815 81 K HN 0.848 nan 8.250 nan 0.000 0.507 82 D N -1.004 119.408 120.400 0.020 0.000 2.759 82 D HA 0.010 4.653 4.640 0.006 0.000 0.321 82 D C 0.336 176.639 176.300 0.005 0.000 1.267 82 D CA -0.792 53.212 54.000 0.007 0.000 0.933 82 D CB 0.589 41.393 40.800 0.007 0.000 1.431 82 D HN -0.114 nan 8.370 nan 0.000 0.504 83 Q N -0.767 119.029 119.800 -0.007 0.000 2.124 83 Q HA -0.220 4.123 4.340 0.006 0.000 0.202 83 Q C 1.802 177.807 176.000 0.009 0.000 0.977 83 Q CA 1.716 57.511 55.803 -0.012 0.000 0.850 83 Q CB -0.017 28.710 28.738 -0.017 0.000 0.901 83 Q HN 0.591 nan 8.270 nan 0.000 0.429 84 Q N 0.937 120.744 119.800 0.012 0.000 2.050 84 Q HA -0.210 4.134 4.340 0.006 0.000 0.202 84 Q C 1.704 177.722 176.000 0.030 0.000 0.980 84 Q CA 1.379 57.192 55.803 0.018 0.000 0.840 84 Q CB 0.147 28.893 28.738 0.012 0.000 0.898 84 Q HN 0.386 nan 8.270 nan 0.000 0.424 85 E N -0.153 120.067 120.200 0.035 0.000 2.106 85 E HA -0.176 4.177 4.350 0.006 0.000 0.192 85 E C 1.929 178.580 176.600 0.085 0.000 0.984 85 E CA 0.738 57.165 56.400 0.045 0.000 0.806 85 E CB -0.109 29.615 29.700 0.041 0.000 0.750 85 E HN 0.477 nan 8.360 nan 0.000 0.458 86 A N 1.673 124.562 122.820 0.115 0.000 1.908 86 A HA -0.157 4.167 4.320 0.006 0.000 0.218 86 A C 2.409 180.129 177.584 0.227 0.000 1.181 86 A CA 1.786 53.962 52.037 0.232 0.000 0.627 86 A CB -0.581 18.445 19.000 0.045 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.445 87 A N -0.272 122.617 122.820 0.115 0.000 1.902 87 A HA -0.014 4.310 4.320 0.006 0.000 0.217 87 A C 2.155 179.785 177.584 0.077 0.000 1.181 87 A CA 1.458 53.552 52.037 0.095 0.000 0.623 87 A CB -0.592 18.439 19.000 0.052 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.443 88 L N -0.567 120.686 121.223 0.051 0.000 2.083 88 L HA -0.147 4.196 4.340 0.006 0.000 0.209 88 L C 2.476 179.344 176.870 -0.004 0.000 1.083 88 L CA 0.930 55.781 54.840 0.018 0.000 0.752 88 L CB -0.642 41.421 42.059 0.007 0.000 0.899 88 L HN 0.228 nan 8.230 nan 0.000 0.433 89 V N -0.244 119.665 119.914 -0.008 0.000 2.343 89 V HA -0.284 3.840 4.120 0.006 0.000 0.247 89 V C 2.145 178.162 176.094 -0.128 0.000 1.051 89 V CA 1.851 64.061 62.300 -0.150 0.000 1.036 89 V CB -0.487 31.201 31.823 -0.225 0.000 0.654 89 V HN 0.427 nan 8.190 nan 0.000 0.451 90 D N -0.627 119.815 120.400 0.069 0.000 2.117 90 D HA -0.191 4.452 4.640 0.006 0.000 0.197 90 D C 2.063 178.409 176.300 0.077 0.000 0.987 90 D CA 1.494 55.580 54.000 0.143 0.000 0.829 90 D CB -0.225 40.704 40.800 0.215 0.000 0.961 90 D HN 0.387 nan 8.370 nan 0.000 0.460 91 M N 0.345 119.974 119.600 0.049 0.000 2.159 91 M HA -0.165 4.319 4.480 0.006 0.000 0.263 91 M C 1.868 178.186 176.300 0.031 0.000 1.063 91 M CA 1.151 56.468 55.300 0.030 0.000 1.110 91 M CB 0.163 32.767 32.600 0.008 0.000 1.374 91 M HN -0.149 nan 8.290 nan 0.000 0.411 92 V N 0.665 120.591 119.914 0.021 0.000 2.323 92 V HA -0.271 3.853 4.120 0.006 0.000 0.244 92 V C 2.229 178.382 176.094 0.098 0.000 1.041 92 V CA 2.074 64.422 62.300 0.080 0.000 1.025 92 V CB -1.127 30.705 31.823 0.015 0.000 0.656 92 V HN 0.610 nan 8.190 nan 0.000 0.451 93 N N 0.137 118.842 118.700 0.009 0.000 2.166 93 N HA -0.208 4.535 4.740 0.006 0.000 0.186 93 N C 1.495 177.063 175.510 0.097 0.000 1.019 93 N CA 1.731 54.808 53.050 0.045 0.000 0.856 93 N CB -0.049 38.506 38.487 0.112 0.000 0.993 93 N HN 0.451 nan 8.380 nan 0.000 0.426 94 D N -0.172 120.286 120.400 0.097 0.000 2.117 94 D HA -0.078 4.566 4.640 0.006 0.000 0.197 94 D C 1.809 178.172 176.300 0.105 0.000 0.987 94 D CA 1.111 55.165 54.000 0.091 0.000 0.829 94 D CB -0.756 40.087 40.800 0.071 0.000 0.961 94 D HN 0.396 nan 8.370 nan 0.000 0.460 95 G N 0.428 109.310 108.800 0.136 0.000 2.402 95 G HA2 -0.189 3.774 3.960 0.006 0.000 0.216 95 G HA3 -0.189 3.774 3.960 0.006 0.000 0.216 95 G C 1.838 176.934 174.900 0.327 0.000 1.162 95 G CA 0.706 45.928 45.100 0.204 0.000 0.777 95 G HN 0.233 nan 8.290 nan 0.000 0.539 96 V N 0.956 121.017 119.914 0.245 0.000 2.295 96 V HA -0.165 3.958 4.120 0.006 0.000 0.246 96 V C 2.673 178.813 176.094 0.078 0.000 1.049 96 V CA 2.316 64.644 62.300 0.047 0.000 1.024 96 V CB -0.324 31.450 31.823 -0.082 0.000 0.648 96 V HN 0.501 nan 8.190 nan 0.000 0.447 97 E N 0.755 121.010 120.200 0.092 0.000 2.085 97 E HA -0.245 4.108 4.350 0.006 0.000 0.194 97 E C 1.760 178.427 176.600 0.112 0.000 0.994 97 E CA 1.859 58.315 56.400 0.093 0.000 0.801 97 E CB -0.401 29.348 29.700 0.082 0.000 0.743 97 E HN 0.596 nan 8.360 nan 0.000 0.453 98 D N -0.239 120.230 120.400 0.115 0.000 2.104 98 D HA -0.156 4.488 4.640 0.006 0.000 0.194 98 D C 1.864 178.251 176.300 0.145 0.000 0.994 98 D CA 1.049 55.117 54.000 0.113 0.000 0.830 98 D CB -0.380 40.474 40.800 0.091 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.852 122.172 121.223 0.162 0.000 2.141 99 L HA -0.031 4.312 4.340 0.006 0.000 0.209 99 L C 2.200 179.243 176.870 0.288 0.000 1.094 99 L CA 1.421 56.379 54.840 0.197 0.000 0.763 99 L CB -0.405 41.739 42.059 0.141 0.000 0.908 99 L HN -0.130 nan 8.230 nan 0.000 0.437 100 R N -1.432 119.203 120.500 0.225 0.000 2.081 100 R HA -0.182 4.161 4.340 0.006 0.000 0.235 100 R C 2.345 178.829 176.300 0.306 0.000 1.131 100 R CA 1.902 58.157 56.100 0.258 0.000 0.960 100 R CB -0.605 29.789 30.300 0.157 0.000 0.856 100 R HN 0.497 nan 8.270 nan 0.000 0.436 101 C N 0.761 120.198 119.300 0.229 0.000 2.429 101 C HA -0.049 4.414 4.460 0.006 0.000 0.277 101 C C 2.382 177.511 174.990 0.231 0.000 1.262 101 C CA 0.884 60.023 59.018 0.202 0.000 1.733 101 C CB -0.599 27.227 27.740 0.143 0.000 2.010 101 C HN 0.518 nan 8.230 nan 0.000 0.483 102 K N -0.467 120.099 120.400 0.278 0.000 2.057 102 K HA -0.174 4.149 4.320 0.006 0.000 0.206 102 K C 1.943 178.773 176.600 0.383 0.000 1.050 102 K CA 1.602 58.091 56.287 0.338 0.000 0.935 102 K CB -0.417 32.309 32.500 0.378 0.000 0.715 102 K HN 0.645 nan 8.250 nan 0.000 0.439 103 Y N 1.828 122.310 120.300 0.304 0.000 2.128 103 Y HA -0.220 4.332 4.550 0.004 0.000 0.284 103 Y C 1.885 177.787 175.900 0.003 0.000 1.154 103 Y CA 1.456 59.606 58.100 0.083 0.000 1.149 103 Y CB -0.181 38.372 38.460 0.155 0.000 0.976 103 Y HN -0.077 nan 8.280 nan 0.000 0.505 104 I N -0.791 119.898 120.570 0.197 0.000 2.226 104 I HA -0.321 3.853 4.170 0.006 0.000 0.245 104 I C 2.800 178.997 176.117 0.132 0.000 1.100 104 I CA 1.622 63.037 61.300 0.192 0.000 1.374 104 I CB -0.631 37.563 38.000 0.323 0.000 1.057 104 I HN 0.262 nan 8.210 nan 0.000 0.413 105 S N 0.959 116.724 115.700 0.109 0.000 2.356 105 S HA -0.206 4.267 4.470 0.006 0.000 0.223 105 S C 2.017 176.620 174.600 0.004 0.000 1.032 105 S CA 1.550 59.802 58.200 0.088 0.000 1.005 105 S CB -0.350 62.912 63.200 0.103 0.000 0.867 105 S HN 0.345 nan 8.310 nan 0.000 0.449 106 L N 1.892 123.049 121.223 -0.111 0.000 1.970 106 L HA -0.047 4.297 4.340 0.006 0.000 0.212 106 L C 2.125 178.869 176.870 -0.210 0.000 1.071 106 L CA 1.843 56.547 54.840 -0.228 0.000 0.751 106 L CB -0.728 40.997 42.059 -0.557 0.000 0.889 106 L HN 0.298 nan 8.230 nan 0.000 0.432 107 I N -0.765 119.582 120.570 -0.372 0.000 2.118 107 I HA -0.343 3.830 4.170 0.006 0.000 0.241 107 I C 2.505 178.368 176.117 -0.422 0.000 1.070 107 I CA 1.960 63.001 61.300 -0.432 0.000 1.327 107 I CB -1.412 36.108 38.000 -0.800 0.000 1.034 107 I HN 0.342 nan 8.210 nan 0.000 0.405 108 Y N 0.470 120.709 120.300 -0.100 0.000 2.490 108 Y HA -0.061 4.493 4.550 0.006 0.000 0.285 108 Y C 2.570 178.448 175.900 -0.037 0.000 1.117 108 Y CA 1.248 59.308 58.100 -0.066 0.000 1.262 108 Y CB -0.347 38.081 38.460 -0.054 0.000 1.043 108 Y HN 0.307 nan 8.280 nan 0.000 0.553 109 T N -4.321 110.290 114.554 0.096 0.000 2.955 109 T HA 0.189 4.542 4.350 0.006 0.000 0.251 109 T C 0.547 175.270 174.700 0.039 0.000 1.002 109 T CA 0.363 62.504 62.100 0.067 0.000 0.970 109 T CB -0.020 68.887 68.868 0.066 0.000 1.091 109 T HN 0.077 nan 8.240 nan 0.000 0.495 110 N N 0.150 118.864 118.700 0.023 0.000 2.635 110 N HA 0.238 4.981 4.740 0.006 0.000 0.252 110 N C -0.363 175.145 175.510 -0.002 0.000 1.589 110 N CA -0.568 52.492 53.050 0.016 0.000 0.828 110 N CB -0.077 38.417 38.487 0.011 0.000 1.403 110 N HN 0.233 nan 8.380 nan 0.000 0.518 111 Y N 1.081 121.311 120.300 -0.117 0.000 2.109 111 Y HA -0.090 4.471 4.550 0.019 0.000 0.285 111 Y C 1.654 177.496 175.900 -0.096 0.000 1.131 111 Y CA 1.999 60.009 58.100 -0.150 0.000 1.121 111 Y CB 0.250 38.600 38.460 -0.184 0.000 0.987 111 Y HN 0.261 nan 8.280 nan 0.000 0.495 112 E N 0.399 120.690 120.200 0.152 0.000 2.033 112 E HA -0.247 4.107 4.350 0.006 0.000 0.199 112 E C 2.291 178.879 176.600 -0.020 0.000 1.011 112 E CA 1.862 58.307 56.400 0.075 0.000 0.815 112 E CB -0.755 28.994 29.700 0.083 0.000 0.755 112 E HN 0.555 nan 8.360 nan 0.000 0.451 113 A N -0.051 122.762 122.820 -0.012 0.000 1.970 113 A HA 0.084 4.407 4.320 0.006 0.000 0.216 113 A C 2.298 179.862 177.584 -0.033 0.000 1.170 113 A CA 1.452 53.479 52.037 -0.017 0.000 0.645 113 A CB -0.628 18.372 19.000 0.000 0.000 0.816 113 A HN 0.324 nan 8.150 nan 0.000 0.447 114 G N -0.825 107.941 108.800 -0.056 0.000 2.838 114 G HA2 -0.020 3.944 3.960 0.006 0.000 0.210 114 G HA3 -0.020 3.944 3.960 0.006 0.000 0.210 114 G C 1.400 176.256 174.900 -0.073 0.000 1.153 114 G CA 0.707 45.781 45.100 -0.043 0.000 0.778 114 G HN 0.522 nan 8.290 nan 0.000 0.539 115 K N 0.746 121.018 120.400 -0.214 0.000 2.044 115 K HA -0.177 4.146 4.320 0.006 0.000 0.210 115 K C 1.796 178.354 176.600 -0.071 0.000 1.049 115 K CA 1.859 57.980 56.287 -0.276 0.000 0.927 115 K CB -0.054 32.134 32.500 -0.519 0.000 0.713 115 K HN 0.111 nan 8.250 nan 0.000 0.443 116 D N 0.805 121.177 120.400 -0.047 0.000 2.097 116 D HA -0.145 4.498 4.640 0.006 0.000 0.195 116 D C 1.623 177.945 176.300 0.036 0.000 0.989 116 D CA 1.215 55.215 54.000 0.001 0.000 0.827 116 D CB -0.409 40.388 40.800 -0.006 0.000 0.966 116 D HN 0.268 nan 8.370 nan 0.000 0.456 117 D N -0.525 119.899 120.400 0.040 0.000 2.144 117 D HA -0.150 4.493 4.640 0.006 0.000 0.199 117 D C 1.899 178.243 176.300 0.072 0.000 0.984 117 D CA 0.543 54.571 54.000 0.047 0.000 0.834 117 D CB -0.429 40.395 40.800 0.041 0.000 0.955 117 D HN 0.270 nan 8.370 nan 0.000 0.465 118 Y N 1.288 121.579 120.300 -0.016 0.000 2.114 118 Y HA -0.233 4.319 4.550 0.003 0.000 0.284 118 Y C 2.241 178.165 175.900 0.039 0.000 1.143 118 Y CA 1.261 59.367 58.100 0.010 0.000 1.135 118 Y CB -0.282 38.167 38.460 -0.018 0.000 0.980 118 Y HN -0.196 nan 8.280 nan 0.000 0.499 119 V N 0.550 120.604 119.914 0.234 0.000 2.490 119 V HA -0.304 3.819 4.120 0.006 0.000 0.250 119 V C 2.110 178.249 176.094 0.075 0.000 1.061 119 V CA 2.219 64.620 62.300 0.168 0.000 1.064 119 V CB -0.572 31.332 31.823 0.136 0.000 0.670 119 V HN 0.351 nan 8.190 nan 0.000 0.461 120 K N 0.512 120.939 120.400 0.045 0.000 2.097 120 K HA -0.044 4.279 4.320 0.006 0.000 0.205 120 K C 2.167 178.768 176.600 0.001 0.000 1.050 120 K CA 1.423 57.725 56.287 0.024 0.000 0.938 120 K CB -0.332 32.178 32.500 0.017 0.000 0.718 120 K HN 0.473 nan 8.250 nan 0.000 0.442 121 A N 1.216 124.012 122.820 -0.040 0.000 2.119 121 A HA 0.001 4.325 4.320 0.006 0.000 0.216 121 A C 1.940 179.462 177.584 -0.102 0.000 1.152 121 A CA 0.416 52.405 52.037 -0.080 0.000 0.708 121 A CB -0.377 18.548 19.000 -0.125 0.000 0.805 121 A HN 0.179 nan 8.150 nan 0.000 0.460 122 L N -0.088 121.077 121.223 -0.096 0.000 1.990 122 L HA -0.170 4.173 4.340 0.006 0.000 0.213 122 L C -0.473 176.408 176.870 0.018 0.000 1.072 122 L CA 2.251 57.057 54.840 -0.057 0.000 0.755 122 L CB -1.234 40.865 42.059 0.067 0.000 0.889 122 L HN 0.237 nan 8.230 nan 0.000 0.432 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.396 178.793 177.300 0.163 0.000 1.153 123 P CA 1.826 65.091 63.100 0.275 0.000 0.858 123 P CB -0.247 31.594 31.700 0.235 0.000 0.789 124 G N -0.714 108.120 108.800 0.057 0.000 2.443 124 G HA2 -0.224 3.740 3.960 0.006 0.000 0.219 124 G HA3 -0.224 3.740 3.960 0.006 0.000 0.219 124 G C 1.518 176.380 174.900 -0.063 0.000 1.131 124 G CA 0.495 45.597 45.100 0.002 0.000 0.775 124 G HN 0.233 nan 8.290 nan 0.000 0.547 125 Q N -0.183 119.569 119.800 -0.080 0.000 2.269 125 Q HA 0.194 4.538 4.340 0.006 0.000 0.201 125 Q C 2.618 178.561 176.000 -0.095 0.000 0.946 125 Q CA 0.448 56.194 55.803 -0.095 0.000 0.877 125 Q CB -0.068 28.608 28.738 -0.104 0.000 0.963 125 Q HN 0.495 nan 8.270 nan 0.000 0.472 126 L N 0.037 121.157 121.223 -0.172 0.000 2.307 126 L HA -0.024 4.319 4.340 0.006 0.000 0.211 126 L C 2.264 178.843 176.870 -0.486 0.000 1.099 126 L CA 0.428 55.092 54.840 -0.295 0.000 0.816 126 L CB -0.202 41.505 42.059 -0.587 0.000 0.952 126 L HN 0.096 nan 8.230 nan 0.000 0.455 127 K N 0.451 120.591 120.400 -0.434 0.000 2.059 127 K HA -0.219 4.105 4.320 0.006 0.000 0.212 127 K C -0.387 176.056 176.600 -0.261 0.000 1.050 127 K CA 1.915 58.048 56.287 -0.257 0.000 0.927 127 K CB -1.072 31.419 32.500 -0.015 0.000 0.714 127 K HN 0.229 nan 8.250 nan 0.000 0.447 128 P HA -0.168 nan 4.420 nan 0.000 0.216 128 P C 0.881 177.867 177.300 -0.525 0.000 1.150 128 P CA 1.360 64.168 63.100 -0.487 0.000 0.843 128 P CB -0.015 31.262 31.700 -0.705 0.000 0.787 129 F N -0.538 119.275 119.950 -0.229 0.000 2.259 129 F HA -0.074 4.455 4.527 0.003 0.000 0.298 129 F C 2.422 178.069 175.800 -0.255 0.000 1.088 129 F CA 1.032 58.880 58.000 -0.252 0.000 1.358 129 F CB -1.171 37.656 39.000 -0.288 0.000 1.040 129 F HN -0.050 nan 8.300 nan 0.000 0.505 130 E N 0.317 120.447 120.200 -0.116 0.000 2.072 130 E HA -0.135 4.218 4.350 0.006 0.000 0.191 130 E C 2.041 178.611 176.600 -0.050 0.000 0.985 130 E CA 1.918 58.278 56.400 -0.067 0.000 0.801 130 E CB -0.448 29.268 29.700 0.027 0.000 0.750 130 E HN 0.217 nan 8.360 nan 0.000 0.452 131 T N 0.928 115.435 114.554 -0.078 0.000 2.708 131 T HA -0.100 4.254 4.350 0.006 0.000 0.266 131 T C 1.816 176.469 174.700 -0.078 0.000 1.037 131 T CA 1.316 63.374 62.100 -0.070 0.000 1.146 131 T CB -0.277 68.537 68.868 -0.092 0.000 0.865 131 T HN 0.119 nan 8.240 nan 0.000 0.435 132 L N 0.237 121.397 121.223 -0.104 0.000 2.012 132 L HA -0.102 4.241 4.340 0.006 0.000 0.210 132 L C 2.473 179.299 176.870 -0.074 0.000 1.073 132 L CA 0.807 55.595 54.840 -0.086 0.000 0.748 132 L CB -0.569 41.439 42.059 -0.085 0.000 0.891 132 L HN 0.206 nan 8.230 nan 0.000 0.431 133 L N 0.057 121.223 121.223 -0.095 0.000 2.042 133 L HA -0.229 4.115 4.340 0.006 0.000 0.210 133 L C 2.940 179.776 176.870 -0.056 0.000 1.076 133 L CA 2.259 57.038 54.840 -0.101 0.000 0.749 133 L CB -0.899 41.071 42.059 -0.149 0.000 0.893 133 L HN 0.428 nan 8.230 nan 0.000 0.432 134 S N -1.653 114.022 115.700 -0.042 0.000 2.419 134 S HA -0.226 4.248 4.470 0.006 0.000 0.233 134 S C 1.702 176.288 174.600 -0.024 0.000 1.016 134 S CA 1.042 59.227 58.200 -0.024 0.000 0.974 134 S CB -0.466 62.725 63.200 -0.014 0.000 0.786 134 S HN 0.637 nan 8.310 nan 0.000 0.492 135 Q N 0.785 120.567 119.800 -0.030 0.000 2.403 135 Q HA 0.264 4.608 4.340 0.006 0.000 0.203 135 Q C -0.103 175.886 176.000 -0.019 0.000 0.932 135 Q CA 0.041 55.830 55.803 -0.024 0.000 0.945 135 Q CB -0.011 28.710 28.738 -0.029 0.000 1.045 135 Q HN 0.537 nan 8.270 nan 0.000 0.511 136 N N 0.795 119.483 118.700 -0.020 0.000 2.626 136 N HA 0.068 4.811 4.740 0.006 0.000 0.242 136 N C -1.124 174.381 175.510 -0.008 0.000 1.005 136 N CA -0.135 52.910 53.050 -0.008 0.000 0.905 136 N CB 0.402 38.888 38.487 -0.002 0.000 1.128 136 N HN -0.016 nan 8.380 nan 0.000 0.512 137 Q N 2.230 122.028 119.800 -0.005 0.000 2.435 137 Q HA -0.211 4.133 4.340 0.006 0.000 0.286 137 Q C 0.699 176.689 176.000 -0.015 0.000 1.229 137 Q CA 0.891 56.689 55.803 -0.007 0.000 0.884 137 Q CB -1.750 26.986 28.738 -0.005 0.000 1.245 137 Q HN 1.001 nan 8.270 nan 0.000 0.488 138 G N -1.631 107.160 108.800 -0.015 0.000 2.203 138 G HA2 -0.176 3.788 3.960 0.006 0.000 0.263 138 G HA3 -0.176 3.788 3.960 0.006 0.000 0.263 138 G C 0.762 175.651 174.900 -0.019 0.000 1.012 138 G CA 0.749 45.840 45.100 -0.015 0.000 0.749 138 G HN 1.626 nan 8.290 nan 0.000 0.512 139 G N -1.035 107.750 108.800 -0.026 0.000 2.153 139 G HA2 -0.318 3.646 3.960 0.006 0.000 0.252 139 G HA3 -0.318 3.646 3.960 0.006 0.000 0.252 139 G C 1.148 176.032 174.900 -0.028 0.000 0.994 139 G CA 1.351 46.433 45.100 -0.030 0.000 0.698 139 G HN 0.805 nan 8.290 nan 0.000 0.521 140 K N -0.114 120.260 120.400 -0.045 0.000 2.365 140 K HA 0.047 4.371 4.320 0.006 0.000 0.197 140 K C 2.292 178.801 176.600 -0.152 0.000 1.042 140 K CA 1.692 57.936 56.287 -0.071 0.000 0.987 140 K CB -0.006 32.461 32.500 -0.056 0.000 0.779 140 K HN 0.722 nan 8.250 nan 0.000 0.484 141 T N -1.920 112.525 114.554 -0.181 0.000 3.166 141 T HA 0.290 4.643 4.350 0.006 0.000 0.182 141 T C 0.593 174.895 174.700 -0.663 0.000 0.810 141 T CA -0.279 61.565 62.100 -0.427 0.000 1.441 141 T CB -0.136 68.618 68.868 -0.190 0.000 2.201 141 T HN -0.107 nan 8.240 nan 0.000 0.414 142 F N -0.847 119.140 119.950 0.062 0.000 2.684 142 F HA 0.656 5.186 4.527 0.005 0.000 0.356 142 F C 1.173 177.011 175.800 0.065 0.000 1.106 142 F CA -1.424 56.641 58.000 0.108 0.000 1.041 142 F CB 0.760 39.767 39.000 0.012 0.000 1.393 142 F HN 0.135 nan 8.300 nan 0.000 0.511 143 I N 0.429 121.154 120.570 0.259 0.000 2.394 143 I HA 0.018 4.191 4.170 0.006 0.000 0.251 143 I C -0.016 176.113 176.117 0.021 0.000 1.136 143 I CA 1.310 62.622 61.300 0.019 0.000 1.425 143 I CB 0.031 38.002 38.000 -0.048 0.000 1.079 143 I HN 0.093 nan 8.210 nan 0.000 0.425 144 V N 0.791 120.737 119.914 0.053 0.000 2.623 144 V HA 0.711 4.834 4.120 0.006 0.000 0.304 144 V C 0.290 176.419 176.094 0.059 0.000 1.054 144 V CA -0.346 61.968 62.300 0.024 0.000 0.882 144 V CB 0.603 32.411 31.823 -0.024 0.000 1.002 144 V HN 0.582 nan 8.190 nan 0.000 0.424 145 G N 4.854 113.690 108.800 0.061 0.000 2.645 145 G HA2 -0.181 3.783 3.960 0.006 0.000 0.246 145 G HA3 -0.181 3.783 3.960 0.006 0.000 0.246 145 G C 0.024 175.014 174.900 0.149 0.000 1.322 145 G CA 0.422 45.566 45.100 0.075 0.000 0.898 145 G HN 1.162 nan 8.290 nan 0.000 0.573 146 D N -0.014 120.474 120.400 0.147 0.000 2.462 146 D HA 0.240 4.884 4.640 0.006 0.000 0.221 146 D C 0.839 177.321 176.300 0.303 0.000 1.173 146 D CA 0.808 54.955 54.000 0.246 0.000 0.831 146 D CB -0.055 40.829 40.800 0.140 0.000 1.001 146 D HN 1.020 nan 8.370 nan 0.000 0.499 147 Q N -0.652 119.185 119.800 0.062 0.000 2.421 147 Q HA 0.450 4.794 4.340 0.006 0.000 0.280 147 Q C -0.660 174.800 176.000 -0.900 0.000 1.085 147 Q CA -1.142 54.456 55.803 -0.342 0.000 0.807 147 Q CB 1.999 30.639 28.738 -0.163 0.000 1.405 147 Q HN 0.084 nan 8.270 nan 0.000 0.419 148 I N 2.127 121.838 120.570 -1.432 0.000 2.754 148 I HA 0.135 4.308 4.170 0.006 0.000 0.285 148 I C -0.331 175.496 176.117 -0.484 0.000 1.166 148 I CA 0.484 61.074 61.300 -1.184 0.000 1.417 148 I CB 0.762 38.191 38.000 -0.950 0.000 1.382 148 I HN 0.938 nan 8.210 nan 0.000 0.588 149 S N 4.972 120.453 115.700 -0.365 0.000 2.667 149 S HA 0.355 4.828 4.470 0.006 0.000 0.292 149 S C 0.515 175.020 174.600 -0.157 0.000 1.126 149 S CA -0.669 57.392 58.200 -0.232 0.000 0.881 149 S CB 1.126 64.126 63.200 -0.333 0.000 1.132 149 S HN 0.645 nan 8.310 nan 0.000 0.492 150 F N 0.138 120.036 119.950 -0.087 0.000 2.269 150 F HA 0.217 4.747 4.527 0.005 0.000 0.301 150 F C 2.199 177.983 175.800 -0.026 0.000 1.082 150 F CA 0.740 58.734 58.000 -0.010 0.000 1.360 150 F CB -1.057 37.833 39.000 -0.184 0.000 1.041 150 F HN 0.642 nan 8.300 nan 0.000 0.512 151 A N 0.713 123.045 122.820 -0.814 0.000 1.972 151 A HA -0.160 4.163 4.320 0.006 0.000 0.219 151 A C 2.027 179.487 177.584 -0.207 0.000 1.169 151 A CA 1.766 53.502 52.037 -0.502 0.000 0.635 151 A CB -0.938 17.711 19.000 -0.585 0.000 0.810 151 A HN 0.493 nan 8.150 nan 0.000 0.446 152 D N -1.099 119.176 120.400 -0.208 0.000 2.097 152 D HA -0.157 4.487 4.640 0.006 0.000 0.195 152 D C 1.663 177.864 176.300 -0.165 0.000 0.989 152 D CA 1.509 55.430 54.000 -0.131 0.000 0.827 152 D CB -0.281 40.364 40.800 -0.259 0.000 0.966 152 D HN 0.610 nan 8.370 nan 0.000 0.456 153 Y N 1.129 121.395 120.300 -0.056 0.000 2.181 153 Y HA -0.150 4.403 4.550 0.005 0.000 0.288 153 Y C 2.297 178.169 175.900 -0.045 0.000 1.146 153 Y CA 0.862 58.927 58.100 -0.059 0.000 1.164 153 Y CB -0.574 37.837 38.460 -0.082 0.000 0.982 153 Y HN -0.050 nan 8.280 nan 0.000 0.515 154 N N 0.430 119.192 118.700 0.104 0.000 2.142 154 N HA -0.144 4.599 4.740 0.006 0.000 0.186 154 N C 1.791 177.281 175.510 -0.033 0.000 1.023 154 N CA 0.925 53.997 53.050 0.037 0.000 0.852 154 N CB -0.452 38.059 38.487 0.042 0.000 0.998 154 N HN 0.297 nan 8.380 nan 0.000 0.424 155 L N 0.372 121.548 121.223 -0.078 0.000 2.017 155 L HA -0.006 4.338 4.340 0.006 0.000 0.208 155 L C 2.111 178.945 176.870 -0.061 0.000 1.073 155 L CA 1.289 56.026 54.840 -0.171 0.000 0.745 155 L CB -1.091 40.849 42.059 -0.198 0.000 0.894 155 L HN 0.253 nan 8.230 nan 0.000 0.432 156 L N -0.036 121.205 121.223 0.031 0.000 2.012 156 L HA -0.259 4.085 4.340 0.006 0.000 0.210 156 L C 2.191 179.077 176.870 0.026 0.000 1.073 156 L CA 2.421 57.277 54.840 0.027 0.000 0.748 156 L CB -1.086 40.942 42.059 -0.051 0.000 0.891 156 L HN 0.539 nan 8.230 nan 0.000 0.431 157 D N -1.043 119.380 120.400 0.037 0.000 2.104 157 D HA -0.259 4.384 4.640 0.006 0.000 0.194 157 D C 2.181 178.489 176.300 0.014 0.000 0.994 157 D CA 1.634 55.668 54.000 0.056 0.000 0.830 157 D CB -0.228 40.613 40.800 0.069 0.000 0.959 157 D HN 0.321 nan 8.370 nan 0.000 0.452 158 L N 0.115 121.320 121.223 -0.029 0.000 2.012 158 L HA -0.131 4.213 4.340 0.006 0.000 0.210 158 L C 2.214 179.113 176.870 0.049 0.000 1.073 158 L CA 1.565 56.384 54.840 -0.034 0.000 0.748 158 L CB -0.468 41.499 42.059 -0.153 0.000 0.891 158 L HN 0.212 nan 8.230 nan 0.000 0.431 159 L N -1.530 119.682 121.223 -0.019 0.000 2.056 159 L HA -0.233 4.111 4.340 0.006 0.000 0.207 159 L C 2.521 179.444 176.870 0.089 0.000 1.078 159 L CA 1.239 56.092 54.840 0.021 0.000 0.749 159 L CB -0.647 41.422 42.059 0.017 0.000 0.901 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 L N 0.304 121.570 121.223 0.073 0.000 2.012 160 L HA -0.240 4.103 4.340 0.006 0.000 0.210 160 L C 2.605 179.522 176.870 0.079 0.000 1.073 160 L CA 1.668 56.559 54.840 0.086 0.000 0.748 160 L CB -0.579 41.542 42.059 0.104 0.000 0.891 160 L HN 0.363 nan 8.230 nan 0.000 0.431 161 I N -3.427 117.160 120.570 0.028 0.000 2.493 161 I HA -0.235 3.938 4.170 0.006 0.000 0.254 161 I C 2.120 178.197 176.117 -0.067 0.000 1.160 161 I CA 1.454 62.716 61.300 -0.064 0.000 1.445 161 I CB -0.638 37.191 38.000 -0.284 0.000 1.086 161 I HN 0.209 nan 8.210 nan 0.000 0.433 162 H N 1.238 120.303 119.070 -0.008 0.000 2.470 162 H HA 0.055 4.612 4.556 0.002 0.000 0.289 162 H C 2.025 177.420 175.328 0.111 0.000 1.033 162 H CA 1.237 57.340 56.048 0.093 0.000 1.331 162 H CB 0.073 29.890 29.762 0.092 0.000 1.414 162 H HN 0.451 nan 8.280 nan 0.000 0.545 163 E N -0.079 120.228 120.200 0.178 0.000 2.150 163 E HA -0.109 4.245 4.350 0.006 0.000 0.193 163 E C 1.928 178.595 176.600 0.112 0.000 0.985 163 E CA 0.995 57.477 56.400 0.137 0.000 0.814 163 E CB 0.198 29.964 29.700 0.110 0.000 0.752 163 E HN 0.246 nan 8.360 nan 0.000 0.466 164 V N 1.151 121.124 119.914 0.098 0.000 2.379 164 V HA -0.202 3.922 4.120 0.006 0.000 0.245 164 V C 2.229 178.380 176.094 0.095 0.000 1.044 164 V CA 1.113 63.462 62.300 0.083 0.000 1.036 164 V CB -0.264 31.600 31.823 0.069 0.000 0.664 164 V HN 0.216 nan 8.190 nan 0.000 0.453 165 L N 0.630 121.920 121.223 0.111 0.000 2.056 165 L HA 0.149 4.492 4.340 0.006 0.000 0.207 165 L C 1.275 178.216 176.870 0.117 0.000 1.078 165 L CA 2.153 57.065 54.840 0.119 0.000 0.749 165 L CB -0.333 41.796 42.059 0.117 0.000 0.901 165 L HN 0.230 nan 8.230 nan 0.000 0.433 166 A N -0.426 122.481 122.820 0.144 0.000 3.082 166 A HA 0.591 4.914 4.320 0.006 0.000 0.328 166 A C -2.543 175.117 177.584 0.126 0.000 1.089 166 A CA -1.194 50.926 52.037 0.138 0.000 0.802 166 A CB -0.286 18.824 19.000 0.183 0.000 1.138 166 A HN 0.097 nan 8.150 nan 0.000 0.474 167 P HA 0.217 nan 4.420 nan 0.000 0.261 167 P C 1.230 178.580 177.300 0.083 0.000 1.173 167 P CA 2.367 65.518 63.100 0.085 0.000 0.760 167 P CB 0.674 32.413 31.700 0.066 0.000 0.783 168 G N 2.492 111.343 108.800 0.085 0.000 2.176 168 G HA2 -0.369 3.595 3.960 0.006 0.000 0.253 168 G HA3 -0.369 3.595 3.960 0.006 0.000 0.253 168 G C 1.171 176.130 174.900 0.099 0.000 0.979 168 G CA 0.157 45.303 45.100 0.077 0.000 0.641 168 G HN 0.691 nan 8.290 nan 0.000 0.530 169 C N -0.869 118.512 119.300 0.136 0.000 2.409 169 C HA 0.328 4.791 4.460 0.006 0.000 0.284 169 C C 2.304 177.448 174.990 0.258 0.000 1.354 169 C CA 1.173 60.302 59.018 0.185 0.000 1.787 169 C CB -1.009 26.857 27.740 0.210 0.000 1.900 169 C HN 0.298 nan 8.230 nan 0.000 0.520 170 L N 1.151 122.504 121.223 0.217 0.000 2.592 170 L HA 0.168 4.512 4.340 0.006 0.000 0.227 170 L C 1.817 178.792 176.870 0.176 0.000 1.127 170 L CA 1.187 56.190 54.840 0.272 0.000 0.884 170 L CB -0.759 41.413 42.059 0.189 0.000 1.065 170 L HN 0.219 nan 8.230 nan 0.000 0.457 171 D N 0.213 120.663 120.400 0.083 0.000 2.178 171 D HA -0.112 4.532 4.640 0.006 0.000 0.201 171 D C 2.078 178.328 176.300 -0.083 0.000 0.980 171 D CA 1.337 55.343 54.000 0.010 0.000 0.842 171 D CB 0.164 40.964 40.800 0.000 0.000 0.948 171 D HN 0.304 nan 8.370 nan 0.000 0.472 172 A N -0.500 122.184 122.820 -0.226 0.000 2.238 172 A HA 0.073 4.397 4.320 0.006 0.000 0.208 172 A C 0.106 177.228 177.584 -0.770 0.000 1.177 172 A CA 0.054 51.773 52.037 -0.530 0.000 0.804 172 A CB -0.227 18.329 19.000 -0.741 0.000 0.823 172 A HN 0.057 nan 8.150 nan 0.000 0.482 173 F N 0.003 119.959 119.950 0.011 0.000 2.564 173 F HA 0.328 4.854 4.527 -0.001 0.000 0.368 173 F C -1.684 174.122 175.800 0.009 0.000 1.127 173 F CA -2.484 55.520 58.000 0.007 0.000 1.170 173 F CB 1.370 40.376 39.000 0.010 0.000 1.397 173 F HN -0.006 nan 8.300 nan 0.000 0.493 174 P HA -0.202 nan 4.420 nan 0.000 0.215 174 P C 1.728 179.079 177.300 0.085 0.000 1.153 174 P CA 1.230 64.373 63.100 0.072 0.000 0.853 174 P CB 0.660 32.379 31.700 0.032 0.000 0.788 175 L N -0.896 120.380 121.223 0.088 0.000 2.027 175 L HA -0.089 4.254 4.340 0.006 0.000 0.206 175 L C 2.843 179.759 176.870 0.076 0.000 1.074 175 L CA 1.531 56.407 54.840 0.059 0.000 0.745 175 L CB -1.850 40.224 42.059 0.024 0.000 0.898 175 L HN -0.097 nan 8.230 nan 0.000 0.433 176 L N -1.750 119.524 121.223 0.086 0.000 2.046 176 L HA -0.202 4.142 4.340 0.006 0.000 0.208 176 L C 2.544 179.514 176.870 0.166 0.000 1.077 176 L CA 0.977 55.866 54.840 0.083 0.000 0.747 176 L CB -0.532 41.551 42.059 0.039 0.000 0.896 176 L HN 0.205 nan 8.230 nan 0.000 0.432 177 S N -0.109 115.680 115.700 0.148 0.000 2.353 177 S HA -0.205 4.268 4.470 0.006 0.000 0.222 177 S C 2.168 176.827 174.600 0.097 0.000 1.035 177 S CA 1.394 59.665 58.200 0.118 0.000 1.025 177 S CB -0.294 62.964 63.200 0.097 0.000 0.902 177 S HN 0.507 nan 8.310 nan 0.000 0.440 178 A N 0.195 123.068 122.820 0.089 0.000 1.933 178 A HA -0.122 4.202 4.320 0.006 0.000 0.218 178 A C 1.939 179.567 177.584 0.072 0.000 1.175 178 A CA 1.647 53.719 52.037 0.060 0.000 0.628 178 A CB -0.931 18.096 19.000 0.044 0.000 0.814 178 A HN 0.631 nan 8.150 nan 0.000 0.444 179 Y N 0.671 120.948 120.300 -0.038 0.000 2.145 179 Y HA -0.205 4.348 4.550 0.006 0.000 0.286 179 Y C 2.317 178.185 175.900 -0.053 0.000 1.145 179 Y CA 2.098 60.160 58.100 -0.063 0.000 1.148 179 Y CB -0.437 37.989 38.460 -0.057 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.349 120.299 119.914 0.060 0.000 2.287 180 V HA -0.307 3.816 4.120 0.006 0.000 0.248 180 V C 2.638 178.684 176.094 -0.081 0.000 1.053 180 V CA 2.068 64.342 62.300 -0.044 0.000 1.027 180 V CB -1.637 30.218 31.823 0.054 0.000 0.646 180 V HN 0.653 nan 8.190 nan 0.000 0.447 181 G N -0.699 108.082 108.800 -0.032 0.000 2.440 181 G HA2 -0.299 3.665 3.960 0.006 0.000 0.218 181 G HA3 -0.299 3.665 3.960 0.006 0.000 0.218 181 G C 1.730 176.589 174.900 -0.068 0.000 1.154 181 G CA 0.991 46.070 45.100 -0.034 0.000 0.767 181 G HN 0.410 nan 8.290 nan 0.000 0.552 182 R N -0.118 120.324 120.500 -0.096 0.000 2.070 182 R HA 0.049 4.392 4.340 0.006 0.000 0.233 182 R C 2.635 178.841 176.300 -0.157 0.000 1.137 182 R CA 1.210 57.236 56.100 -0.124 0.000 0.945 182 R CB -0.421 29.788 30.300 -0.152 0.000 0.845 182 R HN 0.377 nan 8.270 nan 0.000 0.430 183 L N 0.207 121.277 121.223 -0.255 0.000 2.083 183 L HA -0.128 4.216 4.340 0.006 0.000 0.209 183 L C 2.388 179.180 176.870 -0.130 0.000 1.083 183 L CA 1.239 55.935 54.840 -0.241 0.000 0.752 183 L CB -0.325 41.472 42.059 -0.436 0.000 0.899 183 L HN 0.233 nan 8.230 nan 0.000 0.433 184 S N -0.047 115.584 115.700 -0.115 0.000 2.474 184 S HA -0.074 4.399 4.470 0.006 0.000 0.235 184 S C 1.939 176.518 174.600 -0.035 0.000 0.997 184 S CA 0.983 59.147 58.200 -0.060 0.000 0.949 184 S CB -0.094 63.076 63.200 -0.049 0.000 0.766 184 S HN 0.485 nan 8.310 nan 0.000 0.517 185 A N 1.165 123.961 122.820 -0.040 0.000 2.169 185 A HA 0.161 4.484 4.320 0.006 0.000 0.212 185 A C 0.903 178.483 177.584 -0.006 0.000 1.153 185 A CA -0.108 51.916 52.037 -0.021 0.000 0.756 185 A CB -0.086 18.898 19.000 -0.027 0.000 0.813 185 A HN 0.338 nan 8.150 nan 0.000 0.471 186 R N 0.625 121.123 120.500 -0.003 0.000 2.480 186 R HA 0.106 4.449 4.340 0.006 0.000 0.303 186 R C -1.761 174.559 176.300 0.035 0.000 0.985 186 R CA -1.100 55.014 56.100 0.022 0.000 1.051 186 R CB 0.001 30.324 30.300 0.039 0.000 0.935 186 R HN 0.165 nan 8.270 nan 0.000 0.410 187 P HA -0.337 nan 4.420 nan 0.000 0.216 187 P C 0.507 177.840 177.300 0.054 0.000 1.151 187 P CA 1.733 64.856 63.100 0.039 0.000 0.953 187 P CB 0.180 31.902 31.700 0.036 0.000 0.789 188 K N -1.558 118.880 120.400 0.063 0.000 2.097 188 K HA -0.142 4.182 4.320 0.006 0.000 0.206 188 K C 2.033 178.700 176.600 0.111 0.000 1.049 188 K CA 1.072 57.407 56.287 0.081 0.000 0.933 188 K CB -0.831 31.710 32.500 0.068 0.000 0.717 188 K HN 0.052 nan 8.250 nan 0.000 0.442 189 L N 1.996 123.278 121.223 0.098 0.000 2.056 189 L HA -0.133 4.210 4.340 0.006 0.000 0.207 189 L C 2.223 179.154 176.870 0.101 0.000 1.078 189 L CA 1.781 56.693 54.840 0.119 0.000 0.749 189 L CB -0.457 41.663 42.059 0.100 0.000 0.901 189 L HN 0.023 nan 8.230 nan 0.000 0.433 190 K N -0.661 119.773 120.400 0.057 0.000 2.032 190 K HA -0.194 4.129 4.320 0.006 0.000 0.209 190 K C 1.976 178.597 176.600 0.035 0.000 1.048 190 K CA 1.513 57.816 56.287 0.027 0.000 0.927 190 K CB -0.238 32.273 32.500 0.020 0.000 0.712 190 K HN 0.416 nan 8.250 nan 0.000 0.441 191 A N 0.720 123.581 122.820 0.068 0.000 1.902 191 A HA -0.177 4.147 4.320 0.006 0.000 0.217 191 A C 2.014 179.658 177.584 0.100 0.000 1.181 191 A CA 1.479 53.561 52.037 0.075 0.000 0.623 191 A CB -0.829 18.223 19.000 0.088 0.000 0.818 191 A HN 0.542 nan 8.150 nan 0.000 0.443 192 F N 0.581 120.531 119.950 -0.001 0.000 2.113 192 F HA -0.087 4.443 4.527 0.005 0.000 0.297 192 F C 1.849 177.610 175.800 -0.066 0.000 1.103 192 F CA 1.610 59.614 58.000 0.007 0.000 1.248 192 F CB -0.324 38.697 39.000 0.034 0.000 0.999 192 F HN 0.124 nan 8.300 nan 0.000 0.475 193 L N -0.105 120.969 121.223 -0.248 0.000 2.191 193 L HA -0.154 4.189 4.340 0.006 0.000 0.212 193 L C 2.465 179.207 176.870 -0.213 0.000 1.103 193 L CA 1.060 55.579 54.840 -0.534 0.000 0.769 193 L CB -0.951 40.889 42.059 -0.364 0.000 0.908 193 L HN 0.281 nan 8.230 nan 0.000 0.438 194 A N -0.744 122.015 122.820 -0.101 0.000 2.238 194 A HA 0.070 4.393 4.320 0.006 0.000 0.210 194 A C 1.297 178.867 177.584 -0.023 0.000 1.179 194 A CA 0.313 52.334 52.037 -0.026 0.000 0.827 194 A CB -0.182 18.813 19.000 -0.008 0.000 0.856 194 A HN 0.395 nan 8.150 nan 0.000 0.488 195 S N -0.360 115.299 115.700 -0.068 0.000 2.592 195 S HA 0.347 4.821 4.470 0.006 0.000 0.271 195 S C -1.789 172.787 174.600 -0.040 0.000 1.326 195 S CA -0.892 57.278 58.200 -0.050 0.000 1.024 195 S CB 0.953 64.121 63.200 -0.054 0.000 0.921 195 S HN 0.029 nan 8.310 nan 0.000 0.527 196 P HA -0.124 nan 4.420 nan 0.000 0.218 196 P C 1.369 178.659 177.300 -0.017 0.000 1.148 196 P CA 1.229 64.321 63.100 -0.013 0.000 0.822 196 P CB 0.031 31.727 31.700 -0.006 0.000 0.784 197 E N -1.912 118.277 120.200 -0.017 0.000 2.171 197 E HA -0.254 4.099 4.350 0.006 0.000 0.197 197 E C 1.699 178.301 176.600 0.002 0.000 0.997 197 E CA 1.143 57.551 56.400 0.013 0.000 0.810 197 E CB -0.296 29.436 29.700 0.054 0.000 0.738 197 E HN 0.282 nan 8.360 nan 0.000 0.467 198 Y N -0.659 119.479 120.300 -0.269 0.000 2.314 198 Y HA 0.007 4.560 4.550 0.005 0.000 0.294 198 Y C 2.006 177.825 175.900 -0.135 0.000 1.139 198 Y CA 0.753 58.680 58.100 -0.287 0.000 1.162 198 Y CB -0.152 37.923 38.460 -0.641 0.000 1.121 198 Y HN -0.154 nan 8.280 nan 0.000 0.529 199 V N 1.597 121.507 119.914 -0.007 0.000 2.392 199 V HA -0.317 3.806 4.120 0.006 0.000 0.249 199 V C 1.203 177.244 176.094 -0.090 0.000 1.059 199 V CA 2.196 64.472 62.300 -0.040 0.000 1.051 199 V CB -0.699 31.143 31.823 0.031 0.000 0.658 199 V HN 0.462 nan 8.190 nan 0.000 0.455 200 N N -0.044 118.617 118.700 -0.066 0.000 2.370 200 N HA 0.141 4.884 4.740 0.006 0.000 0.198 200 N C -0.174 175.302 175.510 -0.057 0.000 1.156 200 N CA 0.183 53.203 53.050 -0.049 0.000 0.839 200 N CB 0.227 38.700 38.487 -0.024 0.000 0.989 200 N HN 0.291 nan 8.380 nan 0.000 0.468 201 L N 1.935 123.098 121.223 -0.100 0.000 2.329 201 L HA 0.487 4.830 4.340 0.006 0.000 0.279 201 L C -2.144 174.662 176.870 -0.106 0.000 1.014 201 L CA -2.280 52.513 54.840 -0.079 0.000 0.814 201 L CB 1.725 43.744 42.059 -0.067 0.000 1.257 201 L HN -0.070 nan 8.230 nan 0.000 0.424 202 P HA 0.224 nan 4.420 nan 0.000 0.278 202 P C 1.031 178.304 177.300 -0.044 0.000 1.238 202 P CA -0.246 62.819 63.100 -0.059 0.000 0.794 202 P CB 1.212 32.886 31.700 -0.043 0.000 0.955 203 I N 0.213 120.757 120.570 -0.043 0.000 2.179 203 I HA -0.168 4.005 4.170 0.006 0.000 0.242 203 I C 1.208 177.371 176.117 0.076 0.000 1.088 203 I CA 1.534 62.838 61.300 0.006 0.000 1.357 203 I CB -0.385 37.632 38.000 0.029 0.000 1.051 203 I HN 0.399 nan 8.210 nan 0.000 0.409 204 N N -0.128 118.596 118.700 0.040 0.000 2.531 204 N HA 0.262 5.006 4.740 0.006 0.000 0.290 204 N C 0.658 176.195 175.510 0.045 0.000 1.257 204 N CA -0.005 53.087 53.050 0.070 0.000 0.863 204 N CB 1.278 39.705 38.487 -0.100 0.000 1.320 204 N HN 0.005 nan 8.380 nan 0.000 0.538 205 G N -0.185 108.699 108.800 0.142 0.000 2.683 205 G HA2 -0.146 3.817 3.960 0.006 0.000 0.213 205 G HA3 -0.146 3.817 3.960 0.006 0.000 0.213 205 G C 0.784 175.697 174.900 0.022 0.000 1.142 205 G CA 0.130 45.261 45.100 0.051 0.000 0.793 205 G HN 0.633 nan 8.290 nan 0.000 0.534 206 N N 0.063 118.769 118.700 0.009 0.000 2.268 206 N HA 0.196 4.940 4.740 0.006 0.000 0.204 206 N C 1.451 176.869 175.510 -0.153 0.000 1.124 206 N CA 0.367 53.376 53.050 -0.069 0.000 0.838 206 N CB -0.039 38.400 38.487 -0.080 0.000 0.994 206 N HN 0.334 nan 8.380 nan 0.000 0.489 207 G N -0.024 108.687 108.800 -0.149 0.000 2.184 207 G HA2 -0.322 3.641 3.960 0.006 0.000 0.264 207 G HA3 -0.322 3.641 3.960 0.006 0.000 0.264 207 G C -0.234 174.524 174.900 -0.236 0.000 0.975 207 G CA 0.484 45.489 45.100 -0.159 0.000 0.642 207 G HN 0.511 nan 8.290 nan 0.000 0.536 208 K N 0.382 120.577 120.400 -0.342 0.000 2.123 208 K HA 0.657 4.981 4.320 0.006 0.000 0.259 208 K C 0.462 176.846 176.600 -0.359 0.000 0.960 208 K CA -0.261 55.721 56.287 -0.509 0.000 0.872 208 K CB 1.228 33.239 32.500 -0.815 0.000 1.079 208 K HN 0.662 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.637 119.800 -0.272 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 209 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481