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 18gs_1_B 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 0.000 177.110 177.300 -0.317 0.000 1.155 2 P CA 0.000 62.921 63.100 -0.299 0.000 0.800 2 P CB 0.000 31.614 31.700 -0.144 0.000 0.726 3 Y N -0.407 119.862 120.300 -0.051 0.000 2.360 3 Y HA 0.656 5.210 4.550 0.006 0.000 0.337 3 Y C 0.375 176.173 175.900 -0.169 0.000 1.039 3 Y CA -0.160 57.824 58.100 -0.194 0.000 1.109 3 Y CB 2.113 40.577 38.460 0.006 0.000 1.201 3 Y HN 0.107 nan 8.280 nan 0.000 0.458 4 T N 2.980 117.378 114.554 -0.261 0.000 2.937 4 T HA 0.434 4.787 4.350 0.006 0.000 0.297 4 T C -1.180 173.417 174.700 -0.171 0.000 0.991 4 T CA -0.709 61.324 62.100 -0.111 0.000 0.990 4 T CB 1.081 69.881 68.868 -0.113 0.000 0.991 4 T HN 0.520 nan 8.240 nan 0.000 0.440 5 V N 3.238 123.225 119.914 0.122 0.000 2.370 5 V HA 0.794 4.918 4.120 0.006 0.000 0.283 5 V C -0.738 175.445 176.094 0.147 0.000 1.023 5 V CA -0.497 61.917 62.300 0.190 0.000 0.857 5 V CB 1.209 33.186 31.823 0.257 0.000 0.985 5 V HN 0.634 nan 8.190 nan 0.000 0.443 6 V N 8.099 128.074 119.914 0.102 0.000 2.328 6 V HA 0.605 4.729 4.120 0.006 0.000 0.278 6 V C -0.512 175.645 176.094 0.105 0.000 1.021 6 V CA -0.269 62.077 62.300 0.078 0.000 0.838 6 V CB 0.563 32.412 31.823 0.043 0.000 0.999 6 V HN 0.962 nan 8.190 nan 0.000 0.447 7 Y N 4.296 124.512 120.300 -0.140 0.000 2.725 7 Y HA 0.637 5.190 4.550 0.006 0.000 0.333 7 Y C -0.731 174.991 175.900 -0.296 0.000 1.242 7 Y CA -1.943 55.991 58.100 -0.277 0.000 1.059 7 Y CB 1.533 39.950 38.460 -0.071 0.000 1.306 7 Y HN 0.471 nan 8.280 nan 0.000 0.454 8 F N 3.658 123.243 119.950 -0.609 0.000 2.440 8 F HA 0.351 4.882 4.527 0.006 0.000 0.323 8 F C -1.649 173.995 175.800 -0.260 0.000 1.192 8 F CA -1.934 55.783 58.000 -0.470 0.000 1.252 8 F CB -0.009 38.603 39.000 -0.647 0.000 1.214 8 F HN 0.191 nan 8.300 nan 0.000 0.578 9 P HA 0.125 nan 4.420 nan 0.000 0.230 9 P C -0.899 176.438 177.300 0.061 0.000 1.791 9 P CA 0.324 63.468 63.100 0.073 0.000 1.020 9 P CB -0.183 31.551 31.700 0.056 0.000 1.977 10 V N -0.756 119.221 119.914 0.104 0.000 3.188 10 V HA 0.462 4.585 4.120 0.006 0.000 0.305 10 V C 1.149 177.402 176.094 0.265 0.000 1.232 10 V CA -1.148 61.224 62.300 0.121 0.000 1.043 10 V CB 2.454 34.324 31.823 0.078 0.000 1.068 10 V HN -0.028 nan 8.190 nan 0.000 0.439 11 R N 1.518 122.121 120.500 0.173 0.000 2.056 11 R HA 0.295 4.638 4.340 0.006 0.000 0.227 11 R C 1.745 178.209 176.300 0.273 0.000 1.149 11 R CA 1.432 57.635 56.100 0.171 0.000 0.937 11 R CB -0.884 29.422 30.300 0.011 0.000 0.835 11 R HN 1.487 nan 8.270 nan 0.000 0.430 12 G N 1.181 110.134 108.800 0.255 0.000 2.684 12 G HA2 -0.418 3.546 3.960 0.006 0.000 0.332 12 G HA3 -0.418 3.546 3.960 0.006 0.000 0.332 12 G C 0.546 175.551 174.900 0.175 0.000 1.306 12 G CA 0.969 46.248 45.100 0.297 0.000 1.002 12 G HN 0.415 nan 8.290 nan 0.000 0.545 13 R N -0.728 119.858 120.500 0.143 0.000 2.328 13 R HA 0.229 4.573 4.340 0.006 0.000 0.200 13 R C 1.790 177.946 176.300 -0.240 0.000 0.983 13 R CA 0.645 56.722 56.100 -0.038 0.000 1.062 13 R CB -0.397 29.902 30.300 -0.001 0.000 0.956 13 R HN 0.393 nan 8.270 nan 0.000 0.479 14 C N -1.223 117.884 119.300 -0.322 0.000 3.065 14 C HA 0.299 4.763 4.460 0.006 0.000 0.285 14 C C 2.408 177.338 174.990 -0.100 0.000 1.257 14 C CA -0.165 58.655 59.018 -0.330 0.000 1.691 14 C CB 0.154 27.600 27.740 -0.489 0.000 2.089 14 C HN 0.557 nan 8.230 nan 0.000 0.630 15 A N 1.370 124.204 122.820 0.022 0.000 1.865 15 A HA -0.045 4.279 4.320 0.006 0.000 0.217 15 A C 2.357 179.994 177.584 0.088 0.000 1.191 15 A CA 2.290 54.421 52.037 0.155 0.000 0.623 15 A CB -0.929 18.189 19.000 0.197 0.000 0.826 15 A HN 0.553 nan 8.150 nan 0.000 0.444 16 A N 0.226 123.053 122.820 0.013 0.000 1.877 16 A HA -0.032 4.292 4.320 0.006 0.000 0.216 16 A C 2.154 179.636 177.584 -0.170 0.000 1.186 16 A CA 1.873 53.901 52.037 -0.015 0.000 0.620 16 A CB -0.908 18.094 19.000 0.003 0.000 0.822 16 A HN 1.109 nan 8.150 nan 0.000 0.443 17 L N -1.948 119.118 121.223 -0.262 0.000 2.201 17 L HA 0.007 4.351 4.340 0.006 0.000 0.212 17 L C 2.170 178.677 176.870 -0.605 0.000 1.105 17 L CA 1.996 56.568 54.840 -0.447 0.000 0.775 17 L CB -0.648 41.116 42.059 -0.491 0.000 0.913 17 L HN 0.180 nan 8.230 nan 0.000 0.440 18 R N -0.305 119.898 120.500 -0.494 0.000 2.075 18 R HA 0.052 4.396 4.340 0.006 0.000 0.232 18 R C 2.320 178.092 176.300 -0.880 0.000 1.126 18 R CA 1.841 57.525 56.100 -0.694 0.000 0.963 18 R CB -0.426 29.808 30.300 -0.110 0.000 0.858 18 R HN 0.398 nan 8.270 nan 0.000 0.435 19 M N 0.441 119.719 119.600 -0.538 0.000 2.108 19 M HA -0.192 4.292 4.480 0.006 0.000 0.261 19 M C 2.363 178.271 176.300 -0.654 0.000 1.066 19 M CA 1.507 56.531 55.300 -0.460 0.000 1.107 19 M CB -0.338 32.251 32.600 -0.019 0.000 1.356 19 M HN 0.244 nan 8.290 nan 0.000 0.406 20 L N 0.624 121.274 121.223 -0.954 0.000 1.994 20 L HA -0.234 4.109 4.340 0.006 0.000 0.208 20 L C 2.265 178.621 176.870 -0.858 0.000 1.071 20 L CA 1.436 55.402 54.840 -1.457 0.000 0.745 20 L CB -0.224 41.137 42.059 -1.164 0.000 0.892 20 L HN 0.249 nan 8.230 nan 0.000 0.431 21 L N -0.284 120.459 121.223 -0.800 0.000 2.012 21 L HA -0.227 4.117 4.340 0.006 0.000 0.210 21 L C 2.851 179.507 176.870 -0.357 0.000 1.073 21 L CA 1.320 55.773 54.840 -0.646 0.000 0.748 21 L CB -0.864 40.556 42.059 -1.065 0.000 0.891 21 L HN 0.388 nan 8.230 nan 0.000 0.431 22 A N -0.159 122.405 122.820 -0.426 0.000 1.877 22 A HA -0.303 4.020 4.320 0.006 0.000 0.216 22 A C 1.991 179.529 177.584 -0.077 0.000 1.186 22 A CA 2.227 54.196 52.037 -0.114 0.000 0.620 22 A CB -0.760 18.009 19.000 -0.385 0.000 0.822 22 A HN 0.436 nan 8.150 nan 0.000 0.443 23 D N -1.071 119.239 120.400 -0.150 0.000 2.178 23 D HA -0.111 4.532 4.640 0.006 0.000 0.201 23 D C 1.741 178.035 176.300 -0.009 0.000 0.980 23 D CA 0.985 54.976 54.000 -0.016 0.000 0.842 23 D CB -0.010 40.861 40.800 0.119 0.000 0.948 23 D HN 0.319 nan 8.370 nan 0.000 0.472 24 Q N -0.627 119.121 119.800 -0.087 0.000 2.365 24 Q HA 0.195 4.539 4.340 0.006 0.000 0.203 24 Q C 1.235 177.236 176.000 0.002 0.000 0.929 24 Q CA 0.637 56.413 55.803 -0.046 0.000 0.948 24 Q CB 0.524 29.197 28.738 -0.109 0.000 1.043 24 Q HN 0.386 nan 8.270 nan 0.000 0.505 25 G N 1.425 110.240 108.800 0.025 0.000 2.179 25 G HA2 -0.239 3.725 3.960 0.006 0.000 0.257 25 G HA3 -0.239 3.725 3.960 0.006 0.000 0.257 25 G C 0.065 175.028 174.900 0.104 0.000 1.010 25 G CA 0.131 45.271 45.100 0.066 0.000 0.736 25 G HN 0.216 nan 8.290 nan 0.000 0.513 26 Q N 0.095 119.972 119.800 0.129 0.000 2.259 26 Q HA 0.597 4.941 4.340 0.006 0.000 0.246 26 Q C 0.186 176.407 176.000 0.368 0.000 0.920 26 Q CA -0.103 55.836 55.803 0.228 0.000 0.895 26 Q CB 1.630 30.500 28.738 0.220 0.000 1.220 26 Q HN 0.269 nan 8.270 nan 0.000 0.439 27 S N 1.683 117.591 115.700 0.347 0.000 2.565 27 S HA 0.717 5.190 4.470 0.006 0.000 0.290 27 S C -0.738 174.165 174.600 0.505 0.000 1.150 27 S CA -0.753 57.636 58.200 0.315 0.000 1.058 27 S CB 0.649 63.925 63.200 0.127 0.000 1.032 27 S HN 0.588 nan 8.310 nan 0.000 0.510 28 W N 1.624 122.987 121.300 0.105 0.000 3.074 28 W HA 0.761 5.425 4.660 0.006 0.000 0.332 28 W C -1.506 175.052 176.519 0.065 0.000 1.253 28 W CA -1.072 56.344 57.345 0.118 0.000 1.180 28 W CB 0.654 30.204 29.460 0.151 0.000 1.445 28 W HN 0.484 nan 8.180 nan 0.000 0.573 29 K N 1.642 122.157 120.400 0.191 0.000 2.182 29 K HA 0.401 4.725 4.320 0.006 0.000 0.262 29 K C -0.761 175.924 176.600 0.143 0.000 0.957 29 K CA -0.190 56.115 56.287 0.031 0.000 0.842 29 K CB 1.560 34.076 32.500 0.026 0.000 1.099 29 K HN 0.423 nan 8.250 nan 0.000 0.438 30 E N 3.026 123.261 120.200 0.058 0.000 2.156 30 E HA 0.180 4.533 4.350 0.006 0.000 0.279 30 E C -0.812 175.844 176.600 0.093 0.000 0.965 30 E CA -0.450 56.038 56.400 0.146 0.000 0.789 30 E CB 1.595 31.376 29.700 0.135 0.000 1.098 30 E HN 0.541 nan 8.360 nan 0.000 0.397 31 E N 2.425 122.687 120.200 0.103 0.000 2.101 31 E HA 0.232 4.586 4.350 0.006 0.000 0.260 31 E C -0.645 175.996 176.600 0.069 0.000 0.897 31 E CA -0.568 55.872 56.400 0.067 0.000 0.744 31 E CB 1.785 31.515 29.700 0.050 0.000 1.140 31 E HN 0.169 nan 8.360 nan 0.000 0.419 32 V N 3.458 123.410 119.914 0.063 0.000 2.488 32 V HA 0.116 4.239 4.120 0.006 0.000 0.277 32 V C 0.385 176.502 176.094 0.039 0.000 1.046 32 V CA -0.466 61.868 62.300 0.057 0.000 0.986 32 V CB 1.294 33.156 31.823 0.065 0.000 0.989 32 V HN 0.305 nan 8.190 nan 0.000 0.475 33 V N 5.026 124.938 119.914 -0.003 0.000 2.370 33 V HA 0.368 4.491 4.120 0.006 0.000 0.283 33 V C 0.630 176.803 176.094 0.132 0.000 1.023 33 V CA -0.459 61.856 62.300 0.026 0.000 0.857 33 V CB 1.709 33.460 31.823 -0.119 0.000 0.985 33 V HN 1.049 nan 8.190 nan 0.000 0.443 34 T N 1.774 116.423 114.554 0.157 0.000 2.849 34 T HA 0.300 4.654 4.350 0.006 0.000 0.284 34 T C 1.195 176.039 174.700 0.240 0.000 1.004 34 T CA -0.352 61.847 62.100 0.165 0.000 1.021 34 T CB 1.671 70.606 68.868 0.112 0.000 1.013 34 T HN 0.174 nan 8.240 nan 0.000 0.527 35 V N 1.645 121.663 119.914 0.175 0.000 2.392 35 V HA -0.137 3.987 4.120 0.006 0.000 0.249 35 V C 2.537 178.755 176.094 0.206 0.000 1.059 35 V CA 2.207 64.612 62.300 0.176 0.000 1.051 35 V CB -0.934 30.927 31.823 0.062 0.000 0.658 35 V HN 0.950 nan 8.190 nan 0.000 0.455 36 E N -0.474 119.813 120.200 0.145 0.000 2.051 36 E HA -0.170 4.183 4.350 0.006 0.000 0.192 36 E C 2.246 178.928 176.600 0.138 0.000 0.991 36 E CA 1.894 58.363 56.400 0.116 0.000 0.799 36 E CB -0.700 29.047 29.700 0.078 0.000 0.748 36 E HN 0.533 nan 8.360 nan 0.000 0.449 37 T N 0.393 115.046 114.554 0.165 0.000 2.746 37 T HA -0.184 4.170 4.350 0.006 0.000 0.267 37 T C 1.265 176.102 174.700 0.228 0.000 1.039 37 T CA 1.095 63.294 62.100 0.166 0.000 1.142 37 T CB -0.359 68.611 68.868 0.170 0.000 0.866 37 T HN 0.381 nan 8.240 nan 0.000 0.444 38 W N 1.630 122.998 121.300 0.114 0.000 2.379 38 W HA -0.117 4.545 4.660 0.004 0.000 0.307 38 W C 2.070 178.645 176.519 0.095 0.000 1.200 38 W CA 0.999 58.432 57.345 0.148 0.000 1.297 38 W CB -0.209 29.430 29.460 0.298 0.000 1.140 38 W HN 0.323 nan 8.180 nan 0.000 0.507 39 Q N 0.060 119.970 119.800 0.184 0.000 2.364 39 Q HA -0.228 4.115 4.340 0.006 0.000 0.209 39 Q C 2.129 178.110 176.000 -0.032 0.000 0.977 39 Q CA 1.234 57.064 55.803 0.044 0.000 0.885 39 Q CB -0.282 28.506 28.738 0.084 0.000 0.941 39 Q HN 0.248 nan 8.270 nan 0.000 0.464 40 E N -0.434 119.756 120.200 -0.017 0.000 2.110 40 E HA -0.190 4.164 4.350 0.006 0.000 0.193 40 E C 1.344 177.885 176.600 -0.098 0.000 0.988 40 E CA 1.505 57.884 56.400 -0.036 0.000 0.804 40 E CB 0.056 29.752 29.700 -0.008 0.000 0.745 40 E HN 0.459 nan 8.360 nan 0.000 0.458 41 G N -0.044 108.642 108.800 -0.191 0.000 2.279 41 G HA2 -0.383 3.581 3.960 0.006 0.000 0.223 41 G HA3 -0.383 3.581 3.960 0.006 0.000 0.223 41 G C 1.319 176.080 174.900 -0.233 0.000 1.015 41 G CA 1.347 46.293 45.100 -0.258 0.000 0.621 41 G HN 0.519 nan 8.290 nan 0.000 0.506 42 S N 0.567 116.181 115.700 -0.144 0.000 2.368 42 S HA 0.092 4.566 4.470 0.006 0.000 0.225 42 S C 2.287 176.824 174.600 -0.105 0.000 1.030 42 S CA 1.587 59.726 58.200 -0.101 0.000 0.999 42 S CB -0.288 62.881 63.200 -0.052 0.000 0.844 42 S HN 0.715 nan 8.310 nan 0.000 0.459 43 L N 1.476 122.637 121.223 -0.103 0.000 1.976 43 L HA -0.121 4.223 4.340 0.006 0.000 0.209 43 L C 2.884 179.676 176.870 -0.131 0.000 1.071 43 L CA 2.285 57.105 54.840 -0.033 0.000 0.746 43 L CB -0.633 41.488 42.059 0.103 0.000 0.890 43 L HN 0.467 nan 8.230 nan 0.000 0.432 44 K N -0.080 119.996 120.400 -0.539 0.000 2.044 44 K HA -0.246 4.078 4.320 0.006 0.000 0.210 44 K C 1.903 178.344 176.600 -0.266 0.000 1.049 44 K CA 1.793 57.648 56.287 -0.719 0.000 0.927 44 K CB -0.194 31.519 32.500 -1.311 0.000 0.713 44 K HN 0.415 nan 8.250 nan 0.000 0.443 45 A N 0.697 123.377 122.820 -0.233 0.000 2.019 45 A HA -0.143 4.180 4.320 0.006 0.000 0.219 45 A C 2.035 179.559 177.584 -0.101 0.000 1.164 45 A CA 2.071 54.024 52.037 -0.140 0.000 0.644 45 A CB -0.597 18.331 19.000 -0.121 0.000 0.805 45 A HN 0.597 nan 8.150 nan 0.000 0.449 46 S N -1.899 113.756 115.700 -0.076 0.000 2.527 46 S HA 0.044 4.518 4.470 0.006 0.000 0.222 46 S C 0.602 175.172 174.600 -0.049 0.000 0.985 46 S CA 0.158 58.336 58.200 -0.037 0.000 0.921 46 S CB -1.009 62.198 63.200 0.011 0.000 0.772 46 S HN 0.424 nan 8.310 nan 0.000 0.529 47 C N 2.602 121.859 119.300 -0.072 0.000 2.514 47 C HA 0.396 4.859 4.460 0.006 0.000 0.392 47 C C 1.849 176.526 174.990 -0.521 0.000 1.294 47 C CA -0.774 58.093 59.018 -0.252 0.000 1.957 47 C CB 0.115 27.895 27.740 0.066 0.000 2.541 47 C HN 0.632 nan 8.230 nan 0.000 0.569 48 L N 3.645 124.209 121.223 -1.099 0.000 2.010 48 L HA -0.191 4.153 4.340 0.006 0.000 0.219 48 L C 1.286 177.744 176.870 -0.688 0.000 1.077 48 L CA 2.367 56.677 54.840 -0.884 0.000 0.773 48 L CB -0.582 40.814 42.059 -1.105 0.000 0.892 48 L HN 0.796 nan 8.230 nan 0.000 0.436 49 Y N -0.387 119.763 120.300 -0.250 0.000 2.658 49 Y HA 0.479 5.031 4.550 0.004 0.000 0.276 49 Y C 1.579 177.478 175.900 -0.001 0.000 1.167 49 Y CA -0.219 57.836 58.100 -0.075 0.000 1.230 49 Y CB -0.229 38.221 38.460 -0.016 0.000 1.144 49 Y HN 0.259 nan 8.280 nan 0.000 0.529 50 G N 0.641 109.483 108.800 0.071 0.000 2.225 50 G HA2 -0.259 3.704 3.960 0.006 0.000 0.267 50 G HA3 -0.259 3.704 3.960 0.006 0.000 0.267 50 G C -0.031 175.111 174.900 0.402 0.000 1.024 50 G CA 0.336 45.529 45.100 0.155 0.000 0.784 50 G HN 0.430 nan 8.290 nan 0.000 0.507 51 Q N -1.633 118.413 119.800 0.411 0.000 2.553 51 Q HA 0.756 5.100 4.340 0.006 0.000 0.293 51 Q C -0.294 175.928 176.000 0.370 0.000 1.038 51 Q CA -1.016 55.055 55.803 0.447 0.000 0.777 51 Q CB 1.876 30.800 28.738 0.310 0.000 1.487 51 Q HN 0.223 nan 8.270 nan 0.000 0.426 52 L N 1.501 122.835 121.223 0.185 0.000 2.313 52 L HA 0.623 4.967 4.340 0.006 0.000 0.268 52 L C -2.157 174.889 176.870 0.293 0.000 1.010 52 L CA -2.089 52.838 54.840 0.145 0.000 0.814 52 L CB 1.447 43.329 42.059 -0.295 0.000 1.304 52 L HN 0.433 nan 8.230 nan 0.000 0.441 53 P HA 0.127 nan 4.420 nan 0.000 0.272 53 P C -1.466 175.911 177.300 0.128 0.000 1.223 53 P CA -0.378 62.787 63.100 0.108 0.000 0.784 53 P CB 1.242 32.829 31.700 -0.188 0.000 0.923 54 K N 1.690 122.137 120.400 0.079 0.000 2.259 54 K HA 0.558 4.882 4.320 0.006 0.000 0.252 54 K C -1.836 174.753 176.600 -0.019 0.000 0.936 54 K CA -0.706 55.533 56.287 -0.079 0.000 0.810 54 K CB 1.087 33.586 32.500 -0.001 0.000 1.143 54 K HN 0.353 nan 8.250 nan 0.000 0.427 55 F N 2.144 121.912 119.950 -0.303 0.000 2.578 55 F HA 0.373 4.904 4.527 0.005 0.000 0.311 55 F C -1.375 174.322 175.800 -0.170 0.000 1.094 55 F CA -0.362 57.524 58.000 -0.189 0.000 0.923 55 F CB 2.300 41.188 39.000 -0.186 0.000 1.230 55 F HN 0.530 nan 8.300 nan 0.000 0.450 56 Q N 3.611 123.004 119.800 -0.679 0.000 2.337 56 Q HA 0.317 4.660 4.340 0.006 0.000 0.270 56 Q C -1.936 173.765 176.000 -0.498 0.000 1.043 56 Q CA -0.940 54.609 55.803 -0.424 0.000 0.794 56 Q CB 2.494 31.076 28.738 -0.261 0.000 1.281 56 Q HN 0.487 nan 8.270 nan 0.000 0.446 57 D N 1.915 122.215 120.400 -0.166 0.000 2.389 57 D HA 0.419 5.063 4.640 0.006 0.000 0.256 57 D C 0.486 176.771 176.300 -0.025 0.000 1.239 57 D CA 0.651 54.665 54.000 0.024 0.000 0.925 57 D CB 0.662 41.699 40.800 0.396 0.000 1.145 57 D HN 0.725 nan 8.370 nan 0.000 0.542 58 G N 4.497 113.242 108.800 -0.091 0.000 2.531 58 G HA2 -0.300 3.664 3.960 0.006 0.000 0.274 58 G HA3 -0.300 3.664 3.960 0.006 0.000 0.274 58 G C 0.559 175.425 174.900 -0.057 0.000 1.159 58 G CA 0.426 45.484 45.100 -0.069 0.000 0.969 58 G HN 0.591 nan 8.290 nan 0.000 0.554 59 D N 0.624 121.002 120.400 -0.036 0.000 2.325 59 D HA 0.186 4.830 4.640 0.006 0.000 0.225 59 D C 1.002 177.284 176.300 -0.030 0.000 1.096 59 D CA -0.082 53.899 54.000 -0.032 0.000 0.844 59 D CB 0.011 40.798 40.800 -0.021 0.000 0.925 59 D HN 0.486 nan 8.370 nan 0.000 0.513 60 L N 1.119 122.322 121.223 -0.034 0.000 2.276 60 L HA 0.319 4.662 4.340 0.006 0.000 0.286 60 L C -0.805 176.023 176.870 -0.069 0.000 1.061 60 L CA 0.092 54.907 54.840 -0.042 0.000 0.807 60 L CB 1.270 43.304 42.059 -0.042 0.000 1.177 60 L HN -0.114 nan 8.230 nan 0.000 0.429 61 T N 5.585 120.097 114.554 -0.070 0.000 2.807 61 T HA 0.581 4.935 4.350 0.006 0.000 0.279 61 T C -0.545 174.066 174.700 -0.149 0.000 0.993 61 T CA -0.458 61.569 62.100 -0.122 0.000 0.970 61 T CB 1.762 70.576 68.868 -0.090 0.000 0.950 61 T HN 0.231 nan 8.240 nan 0.000 0.441 62 L N 2.806 123.888 121.223 -0.235 0.000 2.333 62 L HA 0.700 5.044 4.340 0.006 0.000 0.263 62 L C -1.159 175.432 176.870 -0.466 0.000 1.014 62 L CA -1.084 53.637 54.840 -0.198 0.000 0.820 62 L CB 1.565 43.574 42.059 -0.084 0.000 1.352 62 L HN 0.648 nan 8.230 nan 0.000 0.421 63 Y N 0.178 120.527 120.300 0.082 0.000 2.609 63 Y HA 0.659 5.214 4.550 0.009 0.000 0.342 63 Y C -0.649 175.320 175.900 0.115 0.000 1.058 63 Y CA -0.872 57.302 58.100 0.124 0.000 1.055 63 Y CB 1.627 40.191 38.460 0.175 0.000 1.292 63 Y HN 0.458 nan 8.280 nan 0.000 0.476 64 Q N 0.202 120.156 119.800 0.257 0.000 2.375 64 Q HA -0.122 4.221 4.340 0.006 0.000 0.245 64 Q C 0.830 176.828 176.000 -0.004 0.000 1.129 64 Q CA 0.551 56.425 55.803 0.118 0.000 0.513 64 Q CB -0.874 27.932 28.738 0.113 0.000 0.631 64 Q HN 1.007 nan 8.270 nan 0.000 0.320 65 S N 1.314 116.992 115.700 -0.036 0.000 2.374 65 S HA -0.214 4.260 4.470 0.006 0.000 0.227 65 S C 1.158 175.672 174.600 -0.143 0.000 1.037 65 S CA 1.616 59.745 58.200 -0.118 0.000 1.024 65 S CB -0.002 63.138 63.200 -0.101 0.000 0.861 65 S HN 0.646 nan 8.310 nan 0.000 0.456 66 N N 1.070 119.716 118.700 -0.090 0.000 2.396 66 N HA 0.001 4.744 4.740 0.006 0.000 0.180 66 N C 1.617 177.027 175.510 -0.168 0.000 1.028 66 N CA 1.442 54.429 53.050 -0.105 0.000 0.893 66 N CB -0.721 37.747 38.487 -0.031 0.000 0.967 66 N HN 0.515 nan 8.380 nan 0.000 0.440 67 T N 1.603 116.085 114.554 -0.120 0.000 2.857 67 T HA 0.085 4.439 4.350 0.006 0.000 0.266 67 T C 2.113 176.697 174.700 -0.193 0.000 1.048 67 T CA 0.475 62.509 62.100 -0.110 0.000 1.139 67 T CB 0.046 68.898 68.868 -0.027 0.000 0.874 67 T HN 0.153 nan 8.240 nan 0.000 0.455 68 I N 0.672 121.079 120.570 -0.273 0.000 2.252 68 I HA -0.115 4.059 4.170 0.006 0.000 0.245 68 I C 2.235 178.058 176.117 -0.490 0.000 1.102 68 I CA 1.097 62.115 61.300 -0.471 0.000 1.385 68 I CB -0.381 37.212 38.000 -0.679 0.000 1.064 68 I HN 0.183 nan 8.210 nan 0.000 0.414 69 L N 0.202 121.156 121.223 -0.448 0.000 2.017 69 L HA -0.207 4.137 4.340 0.006 0.000 0.208 69 L C 2.807 179.202 176.870 -0.793 0.000 1.073 69 L CA 1.512 56.056 54.840 -0.495 0.000 0.745 69 L CB -0.497 41.371 42.059 -0.318 0.000 0.894 69 L HN 0.158 nan 8.230 nan 0.000 0.432 70 R N -1.337 118.642 120.500 -0.867 0.000 2.115 70 R HA -0.200 4.144 4.340 0.006 0.000 0.230 70 R C 2.284 178.376 176.300 -0.347 0.000 1.111 70 R CA 1.383 56.926 56.100 -0.929 0.000 0.976 70 R CB -0.413 29.602 30.300 -0.475 0.000 0.870 70 R HN 0.407 nan 8.270 nan 0.000 0.445 71 H N 0.409 119.289 119.070 -0.315 0.000 2.357 71 H HA -0.063 4.497 4.556 0.007 0.000 0.301 71 H C 1.700 176.932 175.328 -0.161 0.000 1.082 71 H CA 1.283 57.229 56.048 -0.169 0.000 1.342 71 H CB 0.027 29.699 29.762 -0.150 0.000 1.389 71 H HN -0.023 nan 8.280 nan 0.000 0.511 72 L N 0.258 121.257 121.223 -0.373 0.000 2.056 72 L HA 0.016 4.360 4.340 0.006 0.000 0.207 72 L C 2.754 179.471 176.870 -0.254 0.000 1.078 72 L CA 1.891 56.496 54.840 -0.391 0.000 0.749 72 L CB -1.477 40.308 42.059 -0.456 0.000 0.901 72 L HN 0.578 nan 8.230 nan 0.000 0.433 73 G N -1.137 107.526 108.800 -0.228 0.000 2.418 73 G HA2 -0.307 3.656 3.960 0.006 0.000 0.217 73 G HA3 -0.307 3.656 3.960 0.006 0.000 0.217 73 G C 1.883 176.859 174.900 0.127 0.000 1.158 73 G CA 0.817 45.913 45.100 -0.006 0.000 0.771 73 G HN 0.311 nan 8.290 nan 0.000 0.545 74 R N 0.284 120.863 120.500 0.131 0.000 2.070 74 R HA -0.099 4.244 4.340 0.006 0.000 0.233 74 R C 2.892 179.189 176.300 -0.006 0.000 1.137 74 R CA 2.158 58.339 56.100 0.135 0.000 0.945 74 R CB -0.628 29.721 30.300 0.082 0.000 0.845 74 R HN 0.467 nan 8.270 nan 0.000 0.430 75 T N -1.373 113.104 114.554 -0.128 0.000 2.995 75 T HA -0.026 4.328 4.350 0.006 0.000 0.269 75 T C 1.490 176.157 174.700 -0.055 0.000 1.091 75 T CA 0.530 62.559 62.100 -0.120 0.000 1.128 75 T CB 0.113 68.839 68.868 -0.236 0.000 0.891 75 T HN 0.092 nan 8.240 nan 0.000 0.492 76 L N 0.975 122.166 121.223 -0.054 0.000 2.640 76 L HA 0.507 4.850 4.340 0.006 0.000 0.230 76 L C 1.716 178.587 176.870 0.003 0.000 1.123 76 L CA 0.391 55.217 54.840 -0.024 0.000 0.900 76 L CB -0.536 41.490 42.059 -0.054 0.000 1.146 76 L HN 0.608 nan 8.230 nan 0.000 0.484 77 G N 0.690 109.506 108.800 0.026 0.000 2.225 77 G HA2 -0.252 3.712 3.960 0.006 0.000 0.264 77 G HA3 -0.252 3.712 3.960 0.006 0.000 0.264 77 G C 0.256 175.190 174.900 0.056 0.000 1.060 77 G CA 0.353 45.480 45.100 0.045 0.000 0.833 77 G HN 0.318 nan 8.290 nan 0.000 0.498 78 L N -1.090 120.192 121.223 0.100 0.000 2.999 78 L HA 0.460 4.803 4.340 0.006 0.000 0.263 78 L C 0.169 177.156 176.870 0.195 0.000 1.320 78 L CA -0.711 54.184 54.840 0.092 0.000 0.913 78 L CB 0.356 42.472 42.059 0.094 0.000 1.296 78 L HN 0.151 nan 8.230 nan 0.000 0.546 79 Y N 1.158 121.511 120.300 0.088 0.000 2.685 79 Y HA 0.534 5.088 4.550 0.006 0.000 0.257 79 Y C 0.809 176.737 175.900 0.046 0.000 1.053 79 Y CA -0.521 57.661 58.100 0.137 0.000 1.106 79 Y CB 0.842 39.409 38.460 0.179 0.000 1.193 79 Y HN 0.376 nan 8.280 nan 0.000 0.602 80 G N 1.479 110.384 108.800 0.174 0.000 2.758 80 G HA2 -0.275 3.689 3.960 0.006 0.000 0.686 80 G HA3 -0.275 3.689 3.960 0.006 0.000 0.686 80 G C 0.607 175.549 174.900 0.070 0.000 1.389 80 G CA -0.140 45.021 45.100 0.102 0.000 0.845 80 G HN 0.469 nan 8.290 nan 0.000 0.572 81 K N -0.438 119.987 120.400 0.041 0.000 2.356 81 K HA 0.294 4.617 4.320 0.006 0.000 0.195 81 K C 0.508 177.120 176.600 0.019 0.000 1.037 81 K CA 1.403 57.706 56.287 0.027 0.000 1.014 81 K CB 0.261 32.774 32.500 0.022 0.000 0.815 81 K HN 0.855 nan 8.250 nan 0.000 0.507 82 D N -0.882 119.529 120.400 0.020 0.000 2.677 82 D HA 0.014 4.658 4.640 0.006 0.000 0.298 82 D C 0.330 176.632 176.300 0.004 0.000 1.250 82 D CA -0.788 53.215 54.000 0.006 0.000 0.888 82 D CB 0.660 41.464 40.800 0.007 0.000 1.397 82 D HN -0.112 nan 8.370 nan 0.000 0.461 83 Q N -0.801 118.994 119.800 -0.008 0.000 2.124 83 Q HA -0.200 4.143 4.340 0.006 0.000 0.202 83 Q C 1.810 177.815 176.000 0.009 0.000 0.977 83 Q CA 1.676 57.472 55.803 -0.012 0.000 0.850 83 Q CB 0.009 28.737 28.738 -0.016 0.000 0.901 83 Q HN 0.571 nan 8.270 nan 0.000 0.429 84 Q N 0.733 120.540 119.800 0.012 0.000 2.050 84 Q HA -0.202 4.141 4.340 0.006 0.000 0.202 84 Q C 1.677 177.694 176.000 0.029 0.000 0.980 84 Q CA 1.302 57.115 55.803 0.017 0.000 0.840 84 Q CB 0.183 28.928 28.738 0.012 0.000 0.898 84 Q HN 0.379 nan 8.270 nan 0.000 0.424 85 E N -0.308 119.913 120.200 0.034 0.000 2.106 85 E HA -0.157 4.197 4.350 0.006 0.000 0.192 85 E C 1.912 178.563 176.600 0.084 0.000 0.984 85 E CA 0.698 57.125 56.400 0.045 0.000 0.806 85 E CB -0.076 29.649 29.700 0.042 0.000 0.750 85 E HN 0.452 nan 8.360 nan 0.000 0.458 86 A N 1.641 124.528 122.820 0.111 0.000 1.908 86 A HA -0.159 4.165 4.320 0.006 0.000 0.218 86 A C 2.393 180.114 177.584 0.228 0.000 1.181 86 A CA 1.792 53.964 52.037 0.226 0.000 0.627 86 A CB -0.555 18.465 19.000 0.034 0.000 0.818 86 A HN 0.293 nan 8.150 nan 0.000 0.445 87 A N -0.318 122.571 122.820 0.116 0.000 1.898 87 A HA 0.004 4.328 4.320 0.006 0.000 0.216 87 A C 2.142 179.772 177.584 0.076 0.000 1.181 87 A CA 1.417 53.512 52.037 0.097 0.000 0.620 87 A CB -0.562 18.470 19.000 0.053 0.000 0.819 87 A HN 0.477 nan 8.150 nan 0.000 0.442 88 L N -0.587 120.666 121.223 0.049 0.000 2.093 88 L HA -0.136 4.208 4.340 0.006 0.000 0.208 88 L C 2.464 179.330 176.870 -0.007 0.000 1.085 88 L CA 0.818 55.668 54.840 0.016 0.000 0.755 88 L CB -0.577 41.485 42.059 0.005 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.274 119.634 119.914 -0.010 0.000 2.343 89 V HA -0.278 3.846 4.120 0.006 0.000 0.247 89 V C 2.140 178.151 176.094 -0.138 0.000 1.051 89 V CA 1.824 64.032 62.300 -0.152 0.000 1.036 89 V CB -0.449 31.243 31.823 -0.218 0.000 0.654 89 V HN 0.416 nan 8.190 nan 0.000 0.451 90 D N -0.608 119.827 120.400 0.058 0.000 2.117 90 D HA -0.200 4.444 4.640 0.006 0.000 0.197 90 D C 2.064 178.407 176.300 0.071 0.000 0.987 90 D CA 1.510 55.590 54.000 0.135 0.000 0.829 90 D CB -0.228 40.698 40.800 0.210 0.000 0.961 90 D HN 0.376 nan 8.370 nan 0.000 0.460 91 M N 0.258 119.884 119.600 0.044 0.000 2.159 91 M HA -0.167 4.317 4.480 0.006 0.000 0.263 91 M C 1.870 178.186 176.300 0.027 0.000 1.063 91 M CA 1.137 56.453 55.300 0.026 0.000 1.110 91 M CB 0.158 32.762 32.600 0.006 0.000 1.374 91 M HN -0.142 nan 8.290 nan 0.000 0.411 92 V N 0.653 120.575 119.914 0.014 0.000 2.307 92 V HA -0.258 3.866 4.120 0.006 0.000 0.245 92 V C 1.963 178.112 176.094 0.092 0.000 1.045 92 V CA 2.200 64.541 62.300 0.069 0.000 1.024 92 V CB -1.064 30.761 31.823 0.003 0.000 0.651 92 V HN 0.558 nan 8.190 nan 0.000 0.449 93 N N 0.284 118.987 118.700 0.005 0.000 2.166 93 N HA -0.179 4.565 4.740 0.006 0.000 0.186 93 N C 1.451 177.019 175.510 0.096 0.000 1.019 93 N CA 1.475 54.553 53.050 0.045 0.000 0.856 93 N CB -0.159 38.396 38.487 0.113 0.000 0.993 93 N HN 0.426 nan 8.380 nan 0.000 0.426 94 D N -1.023 119.434 120.400 0.095 0.000 2.144 94 D HA -0.040 4.604 4.640 0.006 0.000 0.200 94 D C 1.844 178.204 176.300 0.101 0.000 0.978 94 D CA 1.196 55.249 54.000 0.088 0.000 0.833 94 D CB -0.758 40.084 40.800 0.070 0.000 0.961 94 D HN 0.423 nan 8.370 nan 0.000 0.470 95 G N 0.454 109.331 108.800 0.128 0.000 2.408 95 G HA2 -0.168 3.795 3.960 0.006 0.000 0.217 95 G HA3 -0.168 3.795 3.960 0.006 0.000 0.217 95 G C 1.837 176.928 174.900 0.318 0.000 1.150 95 G CA 0.497 45.705 45.100 0.180 0.000 0.776 95 G HN 0.220 nan 8.290 nan 0.000 0.542 96 V N 0.874 120.943 119.914 0.259 0.000 2.307 96 V HA -0.147 3.977 4.120 0.006 0.000 0.245 96 V C 2.671 178.819 176.094 0.090 0.000 1.045 96 V CA 2.305 64.654 62.300 0.082 0.000 1.024 96 V CB -0.205 31.584 31.823 -0.056 0.000 0.651 96 V HN 0.518 nan 8.190 nan 0.000 0.449 97 E N 0.632 120.889 120.200 0.095 0.000 2.085 97 E HA -0.249 4.105 4.350 0.006 0.000 0.194 97 E C 1.751 178.416 176.600 0.109 0.000 0.994 97 E CA 1.827 58.281 56.400 0.090 0.000 0.801 97 E CB -0.371 29.375 29.700 0.077 0.000 0.743 97 E HN 0.577 nan 8.360 nan 0.000 0.453 98 D N -0.313 120.155 120.400 0.114 0.000 2.104 98 D HA -0.156 4.488 4.640 0.006 0.000 0.194 98 D C 1.812 178.199 176.300 0.145 0.000 0.994 98 D CA 1.059 55.126 54.000 0.111 0.000 0.830 98 D CB -0.334 40.521 40.800 0.090 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.777 122.100 121.223 0.167 0.000 2.109 99 L HA -0.015 4.329 4.340 0.006 0.000 0.207 99 L C 2.192 179.235 176.870 0.288 0.000 1.086 99 L CA 1.460 56.424 54.840 0.207 0.000 0.760 99 L CB -0.448 41.712 42.059 0.168 0.000 0.910 99 L HN -0.128 nan 8.230 nan 0.000 0.437 100 R N -1.397 119.236 120.500 0.222 0.000 2.105 100 R HA -0.194 4.150 4.340 0.006 0.000 0.239 100 R C 2.335 178.808 176.300 0.288 0.000 1.135 100 R CA 1.905 58.151 56.100 0.242 0.000 0.967 100 R CB -0.591 29.793 30.300 0.141 0.000 0.861 100 R HN 0.501 nan 8.270 nan 0.000 0.442 101 C N 0.627 120.056 119.300 0.216 0.000 2.429 101 C HA -0.039 4.424 4.460 0.006 0.000 0.277 101 C C 2.380 177.503 174.990 0.220 0.000 1.262 101 C CA 0.831 59.961 59.018 0.187 0.000 1.733 101 C CB -0.565 27.254 27.740 0.131 0.000 2.010 101 C HN 0.514 nan 8.230 nan 0.000 0.483 102 K N -0.428 120.135 120.400 0.272 0.000 2.057 102 K HA -0.177 4.146 4.320 0.006 0.000 0.206 102 K C 1.948 178.770 176.600 0.370 0.000 1.050 102 K CA 1.646 58.133 56.287 0.332 0.000 0.935 102 K CB -0.436 32.298 32.500 0.391 0.000 0.715 102 K HN 0.655 nan 8.250 nan 0.000 0.439 103 Y N 1.835 122.308 120.300 0.287 0.000 2.128 103 Y HA -0.219 4.335 4.550 0.007 0.000 0.284 103 Y C 1.889 177.789 175.900 -0.000 0.000 1.154 103 Y CA 1.431 59.562 58.100 0.051 0.000 1.149 103 Y CB -0.189 38.349 38.460 0.129 0.000 0.976 103 Y HN -0.071 nan 8.280 nan 0.000 0.505 104 I N -0.728 119.984 120.570 0.236 0.000 2.226 104 I HA -0.324 3.849 4.170 0.006 0.000 0.245 104 I C 2.805 179.014 176.117 0.154 0.000 1.100 104 I CA 1.627 63.060 61.300 0.222 0.000 1.374 104 I CB -0.620 37.547 38.000 0.279 0.000 1.057 104 I HN 0.270 nan 8.210 nan 0.000 0.413 105 S N 0.966 116.731 115.700 0.108 0.000 2.356 105 S HA -0.208 4.265 4.470 0.006 0.000 0.223 105 S C 2.028 176.638 174.600 0.017 0.000 1.032 105 S CA 1.586 59.836 58.200 0.084 0.000 1.005 105 S CB -0.356 62.899 63.200 0.092 0.000 0.867 105 S HN 0.360 nan 8.310 nan 0.000 0.449 106 L N 1.798 122.963 121.223 -0.097 0.000 1.989 106 L HA -0.041 4.303 4.340 0.006 0.000 0.211 106 L C 2.098 178.863 176.870 -0.175 0.000 1.071 106 L CA 1.816 56.531 54.840 -0.209 0.000 0.749 106 L CB -0.697 41.044 42.059 -0.530 0.000 0.890 106 L HN 0.296 nan 8.230 nan 0.000 0.431 107 I N -0.746 119.646 120.570 -0.296 0.000 2.151 107 I HA -0.328 3.846 4.170 0.006 0.000 0.243 107 I C 2.287 178.218 176.117 -0.309 0.000 1.080 107 I CA 1.926 63.035 61.300 -0.319 0.000 1.339 107 I CB -1.324 36.303 38.000 -0.621 0.000 1.039 107 I HN 0.352 nan 8.210 nan 0.000 0.409 108 Y N -0.587 119.657 120.300 -0.093 0.000 2.462 108 Y HA 0.057 4.611 4.550 0.007 0.000 0.261 108 Y C 2.289 178.167 175.900 -0.037 0.000 1.146 108 Y CA 0.412 58.475 58.100 -0.063 0.000 1.283 108 Y CB 0.144 38.571 38.460 -0.054 0.000 1.090 108 Y HN 0.020 nan 8.280 nan 0.000 0.526 109 T N -1.305 113.309 114.554 0.099 0.000 2.989 109 T HA 0.079 4.433 4.350 0.006 0.000 0.250 109 T C 0.509 175.232 174.700 0.039 0.000 0.981 109 T CA 0.442 62.582 62.100 0.067 0.000 0.980 109 T CB 0.118 69.025 68.868 0.065 0.000 1.133 109 T HN 0.032 nan 8.240 nan 0.000 0.489 110 N N 0.224 118.939 118.700 0.025 0.000 2.550 110 N HA 0.187 4.931 4.740 0.006 0.000 0.277 110 N C -0.128 175.384 175.510 0.003 0.000 1.595 110 N CA -0.265 52.796 53.050 0.018 0.000 0.888 110 N CB -0.285 38.209 38.487 0.011 0.000 1.424 110 N HN 0.124 nan 8.380 nan 0.000 0.501 111 Y N 1.321 121.555 120.300 -0.109 0.000 2.030 111 Y HA -0.250 4.303 4.550 0.005 0.000 0.274 111 Y C 1.698 177.546 175.900 -0.087 0.000 1.153 111 Y CA 2.362 60.379 58.100 -0.139 0.000 1.115 111 Y CB 0.173 38.529 38.460 -0.173 0.000 0.969 111 Y HN 0.193 nan 8.280 nan 0.000 0.488 112 E N 0.207 120.524 120.200 0.195 0.000 2.033 112 E HA -0.249 4.104 4.350 0.006 0.000 0.199 112 E C 2.245 178.850 176.600 0.010 0.000 1.011 112 E CA 1.863 58.330 56.400 0.110 0.000 0.815 112 E CB -0.790 28.964 29.700 0.090 0.000 0.755 112 E HN 0.549 nan 8.360 nan 0.000 0.451 113 A N -0.233 122.590 122.820 0.005 0.000 2.072 113 A HA 0.170 4.493 4.320 0.006 0.000 0.216 113 A C 2.163 179.735 177.584 -0.020 0.000 1.156 113 A CA 1.222 53.257 52.037 -0.005 0.000 0.701 113 A CB -0.304 18.701 19.000 0.007 0.000 0.816 113 A HN 0.302 nan 8.150 nan 0.000 0.458 114 G N -1.030 107.742 108.800 -0.046 0.000 3.020 114 G HA2 0.051 4.015 3.960 0.006 0.000 0.217 114 G HA3 0.051 4.015 3.960 0.006 0.000 0.217 114 G C 1.328 176.192 174.900 -0.060 0.000 1.144 114 G CA 0.538 45.617 45.100 -0.035 0.000 0.760 114 G HN 0.457 nan 8.290 nan 0.000 0.548 115 K N 0.689 120.980 120.400 -0.182 0.000 2.032 115 K HA -0.132 4.192 4.320 0.006 0.000 0.209 115 K C 1.846 178.422 176.600 -0.040 0.000 1.048 115 K CA 1.649 57.801 56.287 -0.225 0.000 0.927 115 K CB 0.006 32.243 32.500 -0.438 0.000 0.712 115 K HN 0.066 nan 8.250 nan 0.000 0.441 116 D N 0.963 121.346 120.400 -0.029 0.000 2.092 116 D HA -0.172 4.472 4.640 0.006 0.000 0.193 116 D C 1.618 177.940 176.300 0.037 0.000 0.994 116 D CA 1.342 55.347 54.000 0.009 0.000 0.828 116 D CB -0.409 40.393 40.800 0.003 0.000 0.963 116 D HN 0.231 nan 8.370 nan 0.000 0.450 117 D N -0.772 119.652 120.400 0.040 0.000 2.144 117 D HA -0.152 4.492 4.640 0.006 0.000 0.199 117 D C 1.934 178.275 176.300 0.068 0.000 0.984 117 D CA 0.557 54.584 54.000 0.045 0.000 0.834 117 D CB -0.451 40.374 40.800 0.041 0.000 0.955 117 D HN 0.288 nan 8.370 nan 0.000 0.465 118 Y N 1.300 121.591 120.300 -0.015 0.000 2.145 118 Y HA -0.227 4.327 4.550 0.006 0.000 0.286 118 Y C 2.232 178.155 175.900 0.039 0.000 1.145 118 Y CA 1.249 59.355 58.100 0.010 0.000 1.148 118 Y CB -0.271 38.178 38.460 -0.017 0.000 0.981 118 Y HN -0.200 nan 8.280 nan 0.000 0.507 119 V N 0.516 120.562 119.914 0.220 0.000 2.490 119 V HA -0.290 3.833 4.120 0.006 0.000 0.250 119 V C 2.202 178.331 176.094 0.059 0.000 1.061 119 V CA 2.124 64.519 62.300 0.158 0.000 1.064 119 V CB -0.552 31.352 31.823 0.136 0.000 0.670 119 V HN 0.329 nan 8.190 nan 0.000 0.461 120 K N 0.187 120.607 120.400 0.034 0.000 2.097 120 K HA -0.075 4.249 4.320 0.006 0.000 0.206 120 K C 2.095 178.687 176.600 -0.012 0.000 1.049 120 K CA 1.442 57.738 56.287 0.014 0.000 0.933 120 K CB -0.264 32.243 32.500 0.012 0.000 0.717 120 K HN 0.489 nan 8.250 nan 0.000 0.442 121 A N 0.901 123.686 122.820 -0.059 0.000 2.178 121 A HA 0.036 4.360 4.320 0.006 0.000 0.211 121 A C 1.863 179.369 177.584 -0.129 0.000 1.157 121 A CA 0.213 52.192 52.037 -0.097 0.000 0.780 121 A CB -0.258 18.661 19.000 -0.135 0.000 0.828 121 A HN 0.176 nan 8.150 nan 0.000 0.476 122 L N 0.073 121.213 121.223 -0.137 0.000 2.013 122 L HA -0.163 4.181 4.340 0.006 0.000 0.212 122 L C -0.522 176.337 176.870 -0.019 0.000 1.073 122 L CA 2.176 56.951 54.840 -0.108 0.000 0.753 122 L CB -1.185 40.884 42.059 0.017 0.000 0.890 122 L HN 0.241 nan 8.230 nan 0.000 0.432 123 P HA -0.171 nan 4.420 nan 0.000 0.215 123 P C 1.440 178.813 177.300 0.121 0.000 1.157 123 P CA 1.885 65.117 63.100 0.219 0.000 0.874 123 P CB -0.311 31.513 31.700 0.208 0.000 0.790 124 G N -0.556 108.266 108.800 0.037 0.000 2.448 124 G HA2 -0.236 3.728 3.960 0.006 0.000 0.219 124 G HA3 -0.236 3.728 3.960 0.006 0.000 0.219 124 G C 1.515 176.375 174.900 -0.067 0.000 1.127 124 G CA 0.537 45.631 45.100 -0.009 0.000 0.766 124 G HN 0.251 nan 8.290 nan 0.000 0.552 125 Q N -0.318 119.431 119.800 -0.085 0.000 2.269 125 Q HA 0.208 4.552 4.340 0.006 0.000 0.201 125 Q C 2.594 178.540 176.000 -0.089 0.000 0.946 125 Q CA 0.396 56.140 55.803 -0.098 0.000 0.877 125 Q CB 0.022 28.692 28.738 -0.113 0.000 0.963 125 Q HN 0.496 nan 8.270 nan 0.000 0.472 126 L N 0.141 121.274 121.223 -0.150 0.000 2.249 126 L HA 0.011 4.355 4.340 0.006 0.000 0.207 126 L C 2.448 179.069 176.870 -0.415 0.000 1.090 126 L CA 0.370 55.066 54.840 -0.239 0.000 0.802 126 L CB -0.253 41.507 42.059 -0.499 0.000 0.947 126 L HN 0.107 nan 8.230 nan 0.000 0.453 127 K N 0.754 120.929 120.400 -0.376 0.000 2.107 127 K HA -0.225 4.099 4.320 0.006 0.000 0.211 127 K C -0.527 175.928 176.600 -0.242 0.000 1.049 127 K CA 1.942 58.094 56.287 -0.225 0.000 0.927 127 K CB -0.831 31.666 32.500 -0.006 0.000 0.714 127 K HN 0.193 nan 8.250 nan 0.000 0.452 128 P HA -0.145 nan 4.420 nan 0.000 0.218 128 P C 0.800 177.792 177.300 -0.513 0.000 1.148 128 P CA 1.332 64.153 63.100 -0.464 0.000 0.822 128 P CB -0.049 31.261 31.700 -0.650 0.000 0.784 129 F N -0.408 119.409 119.950 -0.222 0.000 2.293 129 F HA -0.037 4.493 4.527 0.006 0.000 0.297 129 F C 2.437 178.088 175.800 -0.248 0.000 1.089 129 F CA 0.912 58.769 58.000 -0.240 0.000 1.377 129 F CB -1.085 37.755 39.000 -0.266 0.000 1.051 129 F HN -0.051 nan 8.300 nan 0.000 0.511 130 E N 0.378 120.511 120.200 -0.112 0.000 2.072 130 E HA -0.144 4.210 4.350 0.006 0.000 0.191 130 E C 2.049 178.616 176.600 -0.055 0.000 0.985 130 E CA 1.979 58.335 56.400 -0.073 0.000 0.801 130 E CB -0.469 29.233 29.700 0.005 0.000 0.750 130 E HN 0.195 nan 8.360 nan 0.000 0.452 131 T N 0.978 115.486 114.554 -0.077 0.000 2.720 131 T HA -0.128 4.226 4.350 0.006 0.000 0.268 131 T C 1.790 176.441 174.700 -0.080 0.000 1.037 131 T CA 1.400 63.458 62.100 -0.070 0.000 1.144 131 T CB -0.296 68.518 68.868 -0.091 0.000 0.864 131 T HN 0.128 nan 8.240 nan 0.000 0.444 132 L N 0.189 121.348 121.223 -0.106 0.000 2.042 132 L HA -0.107 4.236 4.340 0.006 0.000 0.210 132 L C 2.445 179.264 176.870 -0.084 0.000 1.076 132 L CA 0.796 55.582 54.840 -0.091 0.000 0.749 132 L CB -0.522 41.483 42.059 -0.089 0.000 0.893 132 L HN 0.217 nan 8.230 nan 0.000 0.432 133 L N -0.057 121.101 121.223 -0.108 0.000 2.017 133 L HA -0.208 4.136 4.340 0.006 0.000 0.208 133 L C 2.949 179.778 176.870 -0.070 0.000 1.073 133 L CA 2.217 56.985 54.840 -0.120 0.000 0.745 133 L CB -1.098 40.860 42.059 -0.169 0.000 0.894 133 L HN 0.415 nan 8.230 nan 0.000 0.432 134 S N -1.400 114.269 115.700 -0.052 0.000 2.419 134 S HA -0.243 4.231 4.470 0.006 0.000 0.235 134 S C 1.699 176.281 174.600 -0.031 0.000 1.019 134 S CA 1.186 59.367 58.200 -0.032 0.000 0.982 134 S CB -0.398 62.791 63.200 -0.019 0.000 0.789 134 S HN 0.622 nan 8.310 nan 0.000 0.490 135 Q N 0.628 120.406 119.800 -0.037 0.000 2.360 135 Q HA 0.298 4.641 4.340 0.006 0.000 0.202 135 Q C -0.237 175.747 176.000 -0.026 0.000 0.915 135 Q CA -0.091 55.693 55.803 -0.031 0.000 0.943 135 Q CB 0.135 28.852 28.738 -0.035 0.000 1.064 135 Q HN 0.545 nan 8.270 nan 0.000 0.511 136 N N 0.705 119.387 118.700 -0.029 0.000 2.682 136 N HA 0.074 4.818 4.740 0.006 0.000 0.252 136 N C -1.267 174.231 175.510 -0.020 0.000 1.081 136 N CA -0.142 52.896 53.050 -0.019 0.000 0.844 136 N CB 0.324 38.800 38.487 -0.017 0.000 1.167 136 N HN -0.011 nan 8.380 nan 0.000 0.523 137 Q N 1.903 121.694 119.800 -0.015 0.000 2.453 137 Q HA -0.191 4.153 4.340 0.006 0.000 0.294 137 Q C 0.712 176.697 176.000 -0.025 0.000 1.295 137 Q CA 0.812 56.605 55.803 -0.017 0.000 0.853 137 Q CB -1.759 26.970 28.738 -0.016 0.000 1.193 137 Q HN 0.972 nan 8.270 nan 0.000 0.461 138 G N -1.361 107.425 108.800 -0.023 0.000 2.212 138 G HA2 -0.196 3.768 3.960 0.006 0.000 0.267 138 G HA3 -0.196 3.768 3.960 0.006 0.000 0.267 138 G C 0.790 175.673 174.900 -0.029 0.000 1.002 138 G CA 0.855 45.942 45.100 -0.023 0.000 0.729 138 G HN 1.698 nan 8.290 nan 0.000 0.517 139 G N -1.039 107.737 108.800 -0.040 0.000 2.160 139 G HA2 -0.301 3.662 3.960 0.006 0.000 0.251 139 G HA3 -0.301 3.662 3.960 0.006 0.000 0.251 139 G C 1.053 175.924 174.900 -0.049 0.000 1.008 139 G CA 1.256 46.324 45.100 -0.053 0.000 0.724 139 G HN 0.822 nan 8.290 nan 0.000 0.514 140 K N -0.102 120.262 120.400 -0.061 0.000 2.400 140 K HA 0.077 4.401 4.320 0.006 0.000 0.194 140 K C 2.092 178.591 176.600 -0.168 0.000 1.033 140 K CA 1.542 57.779 56.287 -0.083 0.000 1.021 140 K CB 0.126 32.587 32.500 -0.064 0.000 0.808 140 K HN 0.724 nan 8.250 nan 0.000 0.505 141 T N -2.062 112.365 114.554 -0.212 0.000 2.709 141 T HA 0.330 4.683 4.350 0.006 0.000 0.174 141 T C 0.478 174.726 174.700 -0.753 0.000 0.774 141 T CA -0.319 61.483 62.100 -0.496 0.000 1.309 141 T CB -0.073 68.648 68.868 -0.245 0.000 2.586 141 T HN -0.106 nan 8.240 nan 0.000 0.401 142 F N -0.752 119.237 119.950 0.065 0.000 2.661 142 F HA 0.665 5.196 4.527 0.006 0.000 0.347 142 F C 1.199 177.011 175.800 0.019 0.000 1.086 142 F CA -1.468 56.598 58.000 0.111 0.000 1.016 142 F CB 0.721 39.737 39.000 0.027 0.000 1.368 142 F HN 0.156 nan 8.300 nan 0.000 0.505 143 I N 0.399 121.089 120.570 0.200 0.000 2.394 143 I HA 0.019 4.193 4.170 0.006 0.000 0.251 143 I C -0.026 176.090 176.117 -0.001 0.000 1.136 143 I CA 1.312 62.594 61.300 -0.030 0.000 1.425 143 I CB 0.047 38.000 38.000 -0.079 0.000 1.079 143 I HN 0.096 nan 8.210 nan 0.000 0.425 144 V N 0.881 120.821 119.914 0.043 0.000 2.569 144 V HA 0.709 4.833 4.120 0.006 0.000 0.301 144 V C 0.305 176.436 176.094 0.061 0.000 1.044 144 V CA -0.331 61.982 62.300 0.020 0.000 0.874 144 V CB 0.592 32.400 31.823 -0.025 0.000 1.002 144 V HN 0.584 nan 8.190 nan 0.000 0.424 145 G N 4.968 113.804 108.800 0.061 0.000 2.645 145 G HA2 -0.189 3.775 3.960 0.006 0.000 0.246 145 G HA3 -0.189 3.775 3.960 0.006 0.000 0.246 145 G C 0.031 175.022 174.900 0.153 0.000 1.322 145 G CA 0.454 45.600 45.100 0.077 0.000 0.898 145 G HN 1.177 nan 8.290 nan 0.000 0.573 146 D N -0.187 120.306 120.400 0.155 0.000 2.462 146 D HA 0.230 4.874 4.640 0.006 0.000 0.221 146 D C 0.868 177.362 176.300 0.323 0.000 1.173 146 D CA 0.858 55.009 54.000 0.251 0.000 0.831 146 D CB -0.004 40.880 40.800 0.140 0.000 1.001 146 D HN 1.011 nan 8.370 nan 0.000 0.499 147 Q N -0.398 119.468 119.800 0.110 0.000 2.394 147 Q HA 0.429 4.773 4.340 0.006 0.000 0.273 147 Q C -0.724 174.827 176.000 -0.748 0.000 1.089 147 Q CA -1.145 54.517 55.803 -0.235 0.000 0.812 147 Q CB 2.063 30.729 28.738 -0.119 0.000 1.353 147 Q HN 0.127 nan 8.270 nan 0.000 0.438 148 I N 2.271 122.057 120.570 -1.305 0.000 2.836 148 I HA 0.138 4.312 4.170 0.006 0.000 0.285 148 I C -0.314 175.521 176.117 -0.470 0.000 1.174 148 I CA 0.447 61.022 61.300 -1.209 0.000 1.405 148 I CB 0.858 38.260 38.000 -0.997 0.000 1.385 148 I HN 0.948 nan 8.210 nan 0.000 0.594 149 S N 4.862 120.353 115.700 -0.347 0.000 2.704 149 S HA 0.355 4.829 4.470 0.006 0.000 0.296 149 S C 0.504 175.028 174.600 -0.126 0.000 1.138 149 S CA -0.646 57.426 58.200 -0.213 0.000 0.875 149 S CB 1.111 64.121 63.200 -0.317 0.000 1.151 149 S HN 0.643 nan 8.310 nan 0.000 0.500 150 F N 0.116 120.022 119.950 -0.072 0.000 2.269 150 F HA 0.253 4.783 4.527 0.006 0.000 0.301 150 F C 2.154 177.941 175.800 -0.021 0.000 1.082 150 F CA 0.692 58.689 58.000 -0.005 0.000 1.360 150 F CB -1.017 37.872 39.000 -0.186 0.000 1.041 150 F HN 0.639 nan 8.300 nan 0.000 0.512 151 A N 0.604 122.960 122.820 -0.773 0.000 2.015 151 A HA -0.140 4.184 4.320 0.006 0.000 0.219 151 A C 2.012 179.478 177.584 -0.198 0.000 1.163 151 A CA 1.648 53.397 52.037 -0.480 0.000 0.646 151 A CB -0.899 17.753 19.000 -0.580 0.000 0.806 151 A HN 0.465 nan 8.150 nan 0.000 0.448 152 D N -1.088 119.193 120.400 -0.197 0.000 2.117 152 D HA -0.151 4.492 4.640 0.006 0.000 0.198 152 D C 1.630 177.820 176.300 -0.182 0.000 0.982 152 D CA 1.456 55.379 54.000 -0.128 0.000 0.828 152 D CB -0.250 40.398 40.800 -0.253 0.000 0.967 152 D HN 0.607 nan 8.370 nan 0.000 0.464 153 Y N 1.077 121.342 120.300 -0.058 0.000 2.200 153 Y HA -0.139 4.415 4.550 0.006 0.000 0.290 153 Y C 2.302 178.172 175.900 -0.050 0.000 1.137 153 Y CA 0.838 58.899 58.100 -0.064 0.000 1.163 153 Y CB -0.574 37.831 38.460 -0.090 0.000 0.988 153 Y HN -0.060 nan 8.280 nan 0.000 0.518 154 N N 0.478 119.237 118.700 0.098 0.000 2.120 154 N HA -0.153 4.591 4.740 0.006 0.000 0.188 154 N C 1.799 177.287 175.510 -0.037 0.000 1.024 154 N CA 0.983 54.053 53.050 0.033 0.000 0.852 154 N CB -0.458 38.053 38.487 0.041 0.000 1.003 154 N HN 0.305 nan 8.380 nan 0.000 0.424 155 L N 0.299 121.474 121.223 -0.080 0.000 2.056 155 L HA -0.003 4.341 4.340 0.006 0.000 0.207 155 L C 2.075 178.900 176.870 -0.074 0.000 1.078 155 L CA 1.255 55.991 54.840 -0.174 0.000 0.749 155 L CB -1.034 40.907 42.059 -0.196 0.000 0.901 155 L HN 0.229 nan 8.230 nan 0.000 0.433 156 L N 0.018 121.244 121.223 0.005 0.000 2.012 156 L HA -0.259 4.085 4.340 0.006 0.000 0.210 156 L C 2.196 179.074 176.870 0.014 0.000 1.073 156 L CA 2.431 57.271 54.840 0.000 0.000 0.748 156 L CB -1.129 40.887 42.059 -0.072 0.000 0.891 156 L HN 0.544 nan 8.230 nan 0.000 0.431 157 D N -1.137 119.281 120.400 0.030 0.000 2.123 157 D HA -0.256 4.388 4.640 0.006 0.000 0.196 157 D C 2.184 178.487 176.300 0.006 0.000 0.992 157 D CA 1.535 55.566 54.000 0.051 0.000 0.833 157 D CB -0.194 40.645 40.800 0.065 0.000 0.954 157 D HN 0.321 nan 8.370 nan 0.000 0.455 158 L N 0.069 121.272 121.223 -0.033 0.000 2.042 158 L HA -0.103 4.240 4.340 0.006 0.000 0.210 158 L C 2.153 179.059 176.870 0.059 0.000 1.076 158 L CA 1.497 56.319 54.840 -0.029 0.000 0.749 158 L CB -0.390 41.596 42.059 -0.121 0.000 0.893 158 L HN 0.207 nan 8.230 nan 0.000 0.432 159 L N -1.530 119.686 121.223 -0.010 0.000 2.056 159 L HA -0.219 4.124 4.340 0.006 0.000 0.207 159 L C 2.485 179.407 176.870 0.085 0.000 1.078 159 L CA 1.135 55.991 54.840 0.027 0.000 0.749 159 L CB -0.582 41.485 42.059 0.013 0.000 0.901 159 L HN 0.296 nan 8.230 nan 0.000 0.433 160 L N 0.261 121.524 121.223 0.067 0.000 2.017 160 L HA -0.222 4.122 4.340 0.006 0.000 0.208 160 L C 2.581 179.495 176.870 0.074 0.000 1.073 160 L CA 1.539 56.429 54.840 0.083 0.000 0.745 160 L CB -0.538 41.584 42.059 0.105 0.000 0.894 160 L HN 0.349 nan 8.230 nan 0.000 0.432 161 I N -3.447 117.132 120.570 0.016 0.000 2.614 161 I HA -0.230 3.944 4.170 0.006 0.000 0.258 161 I C 2.086 178.160 176.117 -0.072 0.000 1.189 161 I CA 1.445 62.703 61.300 -0.071 0.000 1.462 161 I CB -0.615 37.212 38.000 -0.288 0.000 1.092 161 I HN 0.217 nan 8.210 nan 0.000 0.442 162 H N 1.168 120.237 119.070 -0.001 0.000 2.470 162 H HA 0.082 4.641 4.556 0.006 0.000 0.289 162 H C 2.029 177.427 175.328 0.118 0.000 1.033 162 H CA 1.041 57.150 56.048 0.101 0.000 1.331 162 H CB 0.188 30.005 29.762 0.093 0.000 1.414 162 H HN 0.354 nan 8.280 nan 0.000 0.545 163 E N 0.095 120.405 120.200 0.183 0.000 2.274 163 E HA -0.085 4.269 4.350 0.006 0.000 0.194 163 E C 1.986 178.656 176.600 0.118 0.000 0.996 163 E CA 0.547 57.033 56.400 0.144 0.000 0.840 163 E CB 0.249 30.019 29.700 0.116 0.000 0.772 163 E HN 0.301 nan 8.360 nan 0.000 0.491 164 V N 1.126 121.103 119.914 0.106 0.000 2.407 164 V HA -0.187 3.936 4.120 0.006 0.000 0.245 164 V C 2.306 178.463 176.094 0.105 0.000 1.041 164 V CA 0.960 63.315 62.300 0.091 0.000 1.040 164 V CB -0.250 31.619 31.823 0.076 0.000 0.671 164 V HN 0.171 nan 8.190 nan 0.000 0.455 165 L N 0.502 121.801 121.223 0.126 0.000 2.109 165 L HA 0.217 4.560 4.340 0.006 0.000 0.207 165 L C 1.211 178.160 176.870 0.132 0.000 1.086 165 L CA 1.995 56.916 54.840 0.134 0.000 0.760 165 L CB -0.238 41.903 42.059 0.137 0.000 0.910 165 L HN 0.219 nan 8.230 nan 0.000 0.437 166 A N -0.347 122.568 122.820 0.159 0.000 3.127 166 A HA 0.580 4.904 4.320 0.006 0.000 0.319 166 A C -2.571 175.092 177.584 0.133 0.000 1.104 166 A CA -1.140 50.986 52.037 0.148 0.000 0.802 166 A CB -0.302 18.812 19.000 0.191 0.000 1.193 166 A HN 0.063 nan 8.150 nan 0.000 0.479 167 P HA 0.210 nan 4.420 nan 0.000 0.261 167 P C 1.231 178.583 177.300 0.087 0.000 1.173 167 P CA 2.399 65.553 63.100 0.090 0.000 0.760 167 P CB 0.632 32.374 31.700 0.070 0.000 0.783 168 G N 2.397 111.250 108.800 0.089 0.000 2.176 168 G HA2 -0.366 3.598 3.960 0.006 0.000 0.253 168 G HA3 -0.366 3.598 3.960 0.006 0.000 0.253 168 G C 1.114 176.076 174.900 0.104 0.000 0.979 168 G CA 0.158 45.306 45.100 0.081 0.000 0.641 168 G HN 0.707 nan 8.290 nan 0.000 0.530 169 C N -1.089 118.295 119.300 0.140 0.000 2.422 169 C HA 0.371 4.835 4.460 0.006 0.000 0.286 169 C C 2.246 177.398 174.990 0.271 0.000 1.412 169 C CA 1.121 60.251 59.018 0.187 0.000 1.786 169 C CB -0.887 26.975 27.740 0.204 0.000 1.835 169 C HN 0.282 nan 8.230 nan 0.000 0.533 170 L N 0.992 122.355 121.223 0.232 0.000 2.585 170 L HA 0.196 4.540 4.340 0.006 0.000 0.226 170 L C 1.832 178.829 176.870 0.212 0.000 1.113 170 L CA 1.125 56.151 54.840 0.309 0.000 0.876 170 L CB -0.846 41.335 42.059 0.203 0.000 1.072 170 L HN 0.193 nan 8.230 nan 0.000 0.468 171 D N 0.494 120.954 120.400 0.100 0.000 2.182 171 D HA -0.148 4.496 4.640 0.006 0.000 0.201 171 D C 2.042 178.300 176.300 -0.069 0.000 0.986 171 D CA 1.441 55.454 54.000 0.021 0.000 0.847 171 D CB 0.168 40.972 40.800 0.007 0.000 0.942 171 D HN 0.296 nan 8.370 nan 0.000 0.467 172 A N -0.612 122.077 122.820 -0.218 0.000 2.238 172 A HA 0.083 4.406 4.320 0.006 0.000 0.208 172 A C 0.064 177.254 177.584 -0.656 0.000 1.177 172 A CA -0.024 51.727 52.037 -0.475 0.000 0.804 172 A CB -0.233 18.363 19.000 -0.672 0.000 0.823 172 A HN 0.046 nan 8.150 nan 0.000 0.482 173 F N 0.132 120.088 119.950 0.010 0.000 2.443 173 F HA 0.336 4.867 4.527 0.006 0.000 0.369 173 F C -1.643 174.163 175.800 0.010 0.000 1.090 173 F CA -2.514 55.491 58.000 0.007 0.000 1.129 173 F CB 1.418 40.426 39.000 0.012 0.000 1.367 173 F HN -0.002 nan 8.300 nan 0.000 0.465 174 P HA -0.189 nan 4.420 nan 0.000 0.215 174 P C 1.731 179.082 177.300 0.086 0.000 1.153 174 P CA 1.203 64.350 63.100 0.077 0.000 0.853 174 P CB 0.638 32.360 31.700 0.037 0.000 0.788 175 L N -0.894 120.381 121.223 0.087 0.000 2.027 175 L HA -0.083 4.261 4.340 0.006 0.000 0.206 175 L C 2.842 179.756 176.870 0.072 0.000 1.074 175 L CA 1.519 56.392 54.840 0.054 0.000 0.745 175 L CB -1.882 40.185 42.059 0.014 0.000 0.898 175 L HN -0.104 nan 8.230 nan 0.000 0.433 176 L N -1.623 119.652 121.223 0.085 0.000 2.046 176 L HA -0.214 4.130 4.340 0.006 0.000 0.208 176 L C 2.533 179.501 176.870 0.163 0.000 1.077 176 L CA 1.056 55.950 54.840 0.089 0.000 0.747 176 L CB -0.518 41.566 42.059 0.043 0.000 0.896 176 L HN 0.218 nan 8.230 nan 0.000 0.432 177 S N -0.132 115.656 115.700 0.147 0.000 2.356 177 S HA -0.190 4.284 4.470 0.006 0.000 0.223 177 S C 2.168 176.826 174.600 0.096 0.000 1.032 177 S CA 1.327 59.598 58.200 0.118 0.000 1.005 177 S CB -0.302 62.959 63.200 0.101 0.000 0.867 177 S HN 0.508 nan 8.310 nan 0.000 0.449 178 A N 0.319 123.193 122.820 0.089 0.000 1.933 178 A HA -0.116 4.208 4.320 0.006 0.000 0.218 178 A C 1.950 179.579 177.584 0.075 0.000 1.175 178 A CA 1.602 53.676 52.037 0.061 0.000 0.628 178 A CB -0.934 18.093 19.000 0.045 0.000 0.814 178 A HN 0.613 nan 8.150 nan 0.000 0.444 179 Y N 0.611 120.887 120.300 -0.040 0.000 2.145 179 Y HA -0.193 4.360 4.550 0.006 0.000 0.286 179 Y C 2.305 178.173 175.900 -0.053 0.000 1.145 179 Y CA 2.013 60.073 58.100 -0.066 0.000 1.148 179 Y CB -0.416 38.007 38.460 -0.062 0.000 0.981 179 Y HN 0.059 nan 8.280 nan 0.000 0.507 180 V N 0.269 120.205 119.914 0.037 0.000 2.287 180 V HA -0.294 3.830 4.120 0.006 0.000 0.248 180 V C 2.616 178.657 176.094 -0.088 0.000 1.053 180 V CA 2.055 64.317 62.300 -0.064 0.000 1.027 180 V CB -1.569 30.277 31.823 0.039 0.000 0.646 180 V HN 0.649 nan 8.190 nan 0.000 0.447 181 G N -0.746 108.032 108.800 -0.036 0.000 2.418 181 G HA2 -0.294 3.670 3.960 0.006 0.000 0.217 181 G HA3 -0.294 3.670 3.960 0.006 0.000 0.217 181 G C 1.726 176.586 174.900 -0.066 0.000 1.158 181 G CA 0.956 46.035 45.100 -0.036 0.000 0.771 181 G HN 0.425 nan 8.290 nan 0.000 0.545 182 R N -0.223 120.222 120.500 -0.092 0.000 2.073 182 R HA 0.092 4.436 4.340 0.006 0.000 0.234 182 R C 2.590 178.802 176.300 -0.146 0.000 1.134 182 R CA 1.042 57.074 56.100 -0.114 0.000 0.952 182 R CB -0.327 29.894 30.300 -0.132 0.000 0.850 182 R HN 0.364 nan 8.270 nan 0.000 0.433 183 L N -0.147 120.928 121.223 -0.246 0.000 2.093 183 L HA -0.088 4.256 4.340 0.006 0.000 0.208 183 L C 2.286 179.077 176.870 -0.131 0.000 1.085 183 L CA 1.092 55.791 54.840 -0.234 0.000 0.755 183 L CB -0.310 41.482 42.059 -0.444 0.000 0.904 183 L HN 0.218 nan 8.230 nan 0.000 0.435 184 S N 0.098 115.726 115.700 -0.120 0.000 2.469 184 S HA -0.079 4.395 4.470 0.006 0.000 0.238 184 S C 1.938 176.516 174.600 -0.037 0.000 0.998 184 S CA 1.024 59.186 58.200 -0.064 0.000 0.957 184 S CB -0.084 63.084 63.200 -0.053 0.000 0.764 184 S HN 0.482 nan 8.310 nan 0.000 0.514 185 A N 1.094 123.890 122.820 -0.040 0.000 2.178 185 A HA 0.184 4.508 4.320 0.006 0.000 0.211 185 A C 0.891 178.472 177.584 -0.005 0.000 1.157 185 A CA -0.145 51.880 52.037 -0.020 0.000 0.780 185 A CB -0.049 18.937 19.000 -0.024 0.000 0.828 185 A HN 0.337 nan 8.150 nan 0.000 0.476 186 R N 0.680 121.178 120.500 -0.003 0.000 2.502 186 R HA 0.113 4.457 4.340 0.006 0.000 0.292 186 R C -1.739 174.582 176.300 0.033 0.000 0.998 186 R CA -1.091 55.023 56.100 0.022 0.000 1.056 186 R CB 0.048 30.371 30.300 0.039 0.000 0.939 186 R HN 0.154 nan 8.270 nan 0.000 0.411 187 P HA -0.321 nan 4.420 nan 0.000 0.219 187 P C 0.591 177.923 177.300 0.054 0.000 1.159 187 P CA 1.657 64.781 63.100 0.039 0.000 0.944 187 P CB 0.173 31.895 31.700 0.036 0.000 0.792 188 K N -1.044 119.393 120.400 0.063 0.000 2.057 188 K HA -0.108 4.216 4.320 0.006 0.000 0.207 188 K C 2.197 178.863 176.600 0.110 0.000 1.049 188 K CA 1.035 57.371 56.287 0.082 0.000 0.931 188 K CB -0.777 31.766 32.500 0.070 0.000 0.714 188 K HN 0.131 nan 8.250 nan 0.000 0.440 189 L N 1.271 122.551 121.223 0.095 0.000 2.056 189 L HA -0.208 4.136 4.340 0.006 0.000 0.207 189 L C 2.574 179.505 176.870 0.101 0.000 1.078 189 L CA 1.410 56.319 54.840 0.114 0.000 0.749 189 L CB -0.259 41.855 42.059 0.091 0.000 0.901 189 L HN 0.193 nan 8.230 nan 0.000 0.433 190 K N -0.048 120.385 120.400 0.055 0.000 2.063 190 K HA -0.216 4.108 4.320 0.006 0.000 0.208 190 K C 1.958 178.575 176.600 0.029 0.000 1.048 190 K CA 1.518 57.819 56.287 0.023 0.000 0.928 190 K CB -0.091 32.419 32.500 0.017 0.000 0.713 190 K HN 0.351 nan 8.250 nan 0.000 0.442 191 A N 0.596 123.454 122.820 0.063 0.000 1.933 191 A HA -0.149 4.175 4.320 0.006 0.000 0.218 191 A C 1.983 179.618 177.584 0.085 0.000 1.175 191 A CA 1.297 53.374 52.037 0.066 0.000 0.628 191 A CB -0.749 18.299 19.000 0.080 0.000 0.814 191 A HN 0.542 nan 8.150 nan 0.000 0.444 192 F N 0.542 120.486 119.950 -0.010 0.000 2.113 192 F HA -0.062 4.468 4.527 0.006 0.000 0.297 192 F C 1.821 177.562 175.800 -0.098 0.000 1.103 192 F CA 1.521 59.519 58.000 -0.003 0.000 1.248 192 F CB -0.272 38.747 39.000 0.032 0.000 0.999 192 F HN 0.118 nan 8.300 nan 0.000 0.475 193 L N -0.063 121.010 121.223 -0.250 0.000 2.191 193 L HA -0.156 4.188 4.340 0.006 0.000 0.212 193 L C 2.476 179.169 176.870 -0.295 0.000 1.103 193 L CA 1.059 55.541 54.840 -0.597 0.000 0.769 193 L CB -0.925 40.902 42.059 -0.387 0.000 0.908 193 L HN 0.286 nan 8.230 nan 0.000 0.438 194 A N -0.740 121.996 122.820 -0.140 0.000 2.195 194 A HA 0.055 4.379 4.320 0.006 0.000 0.210 194 A C 1.332 178.890 177.584 -0.043 0.000 1.165 194 A CA 0.351 52.358 52.037 -0.050 0.000 0.806 194 A CB -0.196 18.791 19.000 -0.023 0.000 0.847 194 A HN 0.400 nan 8.150 nan 0.000 0.482 195 S N -0.124 115.516 115.700 -0.100 0.000 2.585 195 S HA 0.302 4.776 4.470 0.006 0.000 0.273 195 S C -1.615 172.951 174.600 -0.057 0.000 1.339 195 S CA -0.736 57.416 58.200 -0.080 0.000 1.028 195 S CB 0.850 63.985 63.200 -0.109 0.000 0.906 195 S HN 0.073 nan 8.310 nan 0.000 0.528 196 P HA -0.141 nan 4.420 nan 0.000 0.217 196 P C 1.362 178.651 177.300 -0.019 0.000 1.150 196 P CA 1.503 64.593 63.100 -0.016 0.000 0.832 196 P CB -0.181 31.512 31.700 -0.011 0.000 0.787 197 E N -1.723 118.463 120.200 -0.024 0.000 2.333 197 E HA -0.234 4.120 4.350 0.006 0.000 0.198 197 E C 1.636 178.242 176.600 0.010 0.000 1.007 197 E CA 0.898 57.303 56.400 0.009 0.000 0.845 197 E CB -0.761 28.968 29.700 0.049 0.000 0.766 197 E HN 0.328 nan 8.360 nan 0.000 0.507 198 Y N 0.675 120.839 120.300 -0.227 0.000 2.447 198 Y HA 0.088 4.642 4.550 0.007 0.000 0.286 198 Y C 2.165 177.996 175.900 -0.115 0.000 1.153 198 Y CA 0.536 58.495 58.100 -0.235 0.000 1.241 198 Y CB -0.010 38.109 38.460 -0.568 0.000 1.284 198 Y HN -0.127 nan 8.280 nan 0.000 0.520 199 V N 1.734 121.685 119.914 0.062 0.000 2.392 199 V HA -0.304 3.820 4.120 0.006 0.000 0.249 199 V C 1.165 177.218 176.094 -0.067 0.000 1.059 199 V CA 2.234 64.541 62.300 0.010 0.000 1.051 199 V CB -0.666 31.192 31.823 0.060 0.000 0.658 199 V HN 0.465 nan 8.190 nan 0.000 0.455 200 N N -0.102 118.567 118.700 -0.051 0.000 2.370 200 N HA 0.139 4.883 4.740 0.006 0.000 0.198 200 N C -0.154 175.325 175.510 -0.052 0.000 1.156 200 N CA 0.140 53.164 53.050 -0.043 0.000 0.839 200 N CB 0.248 38.722 38.487 -0.021 0.000 0.989 200 N HN 0.278 nan 8.380 nan 0.000 0.468 201 L N 2.167 123.336 121.223 -0.091 0.000 2.307 201 L HA 0.467 4.811 4.340 0.006 0.000 0.284 201 L C -2.078 174.733 176.870 -0.098 0.000 1.023 201 L CA -2.303 52.494 54.840 -0.071 0.000 0.810 201 L CB 1.414 43.440 42.059 -0.054 0.000 1.231 201 L HN -0.066 nan 8.230 nan 0.000 0.423 202 P HA 0.174 nan 4.420 nan 0.000 0.272 202 P C 1.044 178.315 177.300 -0.049 0.000 1.223 202 P CA -0.120 62.943 63.100 -0.062 0.000 0.784 202 P CB 1.101 32.770 31.700 -0.052 0.000 0.923 203 I N 0.692 121.234 120.570 -0.046 0.000 2.202 203 I HA -0.194 3.980 4.170 0.006 0.000 0.242 203 I C 0.920 177.077 176.117 0.068 0.000 1.091 203 I CA 1.520 62.819 61.300 -0.001 0.000 1.368 203 I CB -0.369 37.644 38.000 0.022 0.000 1.058 203 I HN 0.442 nan 8.210 nan 0.000 0.410 204 N N -0.724 117.992 118.700 0.026 0.000 2.457 204 N HA 0.349 5.093 4.740 0.006 0.000 0.290 204 N C 0.662 176.177 175.510 0.008 0.000 1.232 204 N CA -0.157 52.922 53.050 0.048 0.000 0.852 204 N CB 1.224 39.634 38.487 -0.129 0.000 1.313 204 N HN -0.044 nan 8.380 nan 0.000 0.522 205 G N -0.422 108.442 108.800 0.105 0.000 2.712 205 G HA2 -0.157 3.807 3.960 0.006 0.000 0.212 205 G HA3 -0.157 3.807 3.960 0.006 0.000 0.212 205 G C 0.651 175.531 174.900 -0.032 0.000 1.142 205 G CA 0.313 45.425 45.100 0.020 0.000 0.789 205 G HN 0.697 nan 8.290 nan 0.000 0.535 206 N N -0.528 118.095 118.700 -0.128 0.000 2.203 206 N HA 0.197 4.940 4.740 0.006 0.000 0.207 206 N C 1.461 176.841 175.510 -0.217 0.000 1.130 206 N CA 0.439 53.383 53.050 -0.177 0.000 0.861 206 N CB 0.074 38.411 38.487 -0.250 0.000 1.005 206 N HN 0.312 nan 8.380 nan 0.000 0.507 207 G N 0.238 108.918 108.800 -0.201 0.000 2.184 207 G HA2 -0.321 3.643 3.960 0.006 0.000 0.264 207 G HA3 -0.321 3.643 3.960 0.006 0.000 0.264 207 G C -0.197 174.549 174.900 -0.256 0.000 0.975 207 G CA 0.510 45.497 45.100 -0.189 0.000 0.642 207 G HN 0.500 nan 8.290 nan 0.000 0.536 208 K N 0.533 120.712 120.400 -0.368 0.000 2.098 208 K HA 0.627 4.951 4.320 0.006 0.000 0.261 208 K C 0.531 176.925 176.600 -0.344 0.000 0.987 208 K CA 0.024 56.004 56.287 -0.512 0.000 0.916 208 K CB 1.051 33.070 32.500 -0.803 0.000 1.039 208 K HN 0.716 nan 8.250 nan 0.000 0.455 209 Q N 0.000 119.649 119.800 -0.251 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.788 55.803 -0.026 0.000 1.022 209 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481