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 16gs_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 0.000 177.068 177.300 -0.387 0.000 1.155 2 P CA 0.000 62.888 63.100 -0.354 0.000 0.800 2 P CB 0.000 31.587 31.700 -0.189 0.000 0.726 3 Y N -0.400 119.875 120.300 -0.041 0.000 2.409 3 Y HA 0.694 5.248 4.550 0.008 0.000 0.339 3 Y C 0.142 175.948 175.900 -0.157 0.000 1.033 3 Y CA -0.250 57.739 58.100 -0.185 0.000 1.094 3 Y CB 2.285 40.753 38.460 0.014 0.000 1.210 3 Y HN 0.112 nan 8.280 nan 0.000 0.456 4 T N 2.361 116.773 114.554 -0.237 0.000 2.928 4 T HA 0.502 4.856 4.350 0.007 0.000 0.296 4 T C -1.232 173.377 174.700 -0.152 0.000 1.000 4 T CA -0.637 61.404 62.100 -0.098 0.000 0.989 4 T CB 1.342 70.145 68.868 -0.107 0.000 1.005 4 T HN 0.295 nan 8.240 nan 0.000 0.442 5 V N 3.774 123.762 119.914 0.124 0.000 2.384 5 V HA 0.476 4.600 4.120 0.007 0.000 0.287 5 V C -0.275 175.904 176.094 0.142 0.000 1.020 5 V CA -0.673 61.736 62.300 0.181 0.000 0.850 5 V CB 1.737 33.710 31.823 0.250 0.000 0.987 5 V HN 0.742 nan 8.190 nan 0.000 0.436 6 V N 6.491 126.460 119.914 0.093 0.000 2.347 6 V HA 0.584 4.708 4.120 0.007 0.000 0.280 6 V C -0.738 175.416 176.094 0.099 0.000 1.021 6 V CA -0.437 61.902 62.300 0.065 0.000 0.847 6 V CB 0.957 32.795 31.823 0.024 0.000 0.990 6 V HN 0.781 nan 8.190 nan 0.000 0.444 7 Y N 4.418 124.628 120.300 -0.150 0.000 2.750 7 Y HA 0.623 5.177 4.550 0.006 0.000 0.335 7 Y C -0.847 174.864 175.900 -0.315 0.000 1.252 7 Y CA -1.954 55.981 58.100 -0.274 0.000 1.064 7 Y CB 1.419 39.840 38.460 -0.065 0.000 1.321 7 Y HN 0.465 nan 8.280 nan 0.000 0.451 8 F N 3.677 123.194 119.950 -0.721 0.000 2.440 8 F HA 0.358 4.889 4.527 0.008 0.000 0.323 8 F C -1.636 173.975 175.800 -0.315 0.000 1.192 8 F CA -1.805 55.876 58.000 -0.532 0.000 1.252 8 F CB 0.031 38.616 39.000 -0.691 0.000 1.214 8 F HN 0.190 nan 8.300 nan 0.000 0.578 9 P HA 0.128 nan 4.420 nan 0.000 0.226 9 P C -0.953 176.372 177.300 0.041 0.000 1.783 9 P CA 0.298 63.429 63.100 0.051 0.000 0.980 9 P CB -0.233 31.494 31.700 0.045 0.000 1.967 10 V N -1.249 118.707 119.914 0.070 0.000 3.188 10 V HA 0.475 4.599 4.120 0.007 0.000 0.305 10 V C 1.229 177.473 176.094 0.250 0.000 1.232 10 V CA -1.173 61.187 62.300 0.101 0.000 1.043 10 V CB 2.422 34.285 31.823 0.065 0.000 1.068 10 V HN -0.052 nan 8.190 nan 0.000 0.439 11 R N 1.380 121.982 120.500 0.170 0.000 2.052 11 R HA 0.275 4.619 4.340 0.007 0.000 0.226 11 R C 1.779 178.251 176.300 0.287 0.000 1.145 11 R CA 1.347 57.554 56.100 0.178 0.000 0.952 11 R CB -0.839 29.472 30.300 0.018 0.000 0.847 11 R HN 1.406 nan 8.270 nan 0.000 0.431 12 G N 1.404 110.367 108.800 0.271 0.000 2.684 12 G HA2 -0.416 3.548 3.960 0.007 0.000 0.342 12 G HA3 -0.416 3.548 3.960 0.007 0.000 0.342 12 G C 0.598 175.612 174.900 0.190 0.000 1.316 12 G CA 1.031 46.318 45.100 0.313 0.000 0.994 12 G HN 0.404 nan 8.290 nan 0.000 0.541 13 R N -0.819 119.767 120.500 0.145 0.000 2.323 13 R HA 0.169 4.513 4.340 0.007 0.000 0.198 13 R C 1.982 178.135 176.300 -0.244 0.000 0.988 13 R CA 0.765 56.836 56.100 -0.048 0.000 1.041 13 R CB -0.347 29.937 30.300 -0.027 0.000 0.926 13 R HN 0.385 nan 8.270 nan 0.000 0.476 14 C N -0.815 118.288 119.300 -0.329 0.000 2.912 14 C HA 0.289 4.753 4.460 0.007 0.000 0.274 14 C C 2.493 177.431 174.990 -0.086 0.000 1.248 14 C CA -0.152 58.676 59.018 -0.317 0.000 1.694 14 C CB -0.019 27.458 27.740 -0.439 0.000 2.024 14 C HN 0.547 nan 8.230 nan 0.000 0.605 15 A N 1.393 124.234 122.820 0.035 0.000 1.873 15 A HA -0.091 4.233 4.320 0.007 0.000 0.218 15 A C 2.365 180.007 177.584 0.096 0.000 1.193 15 A CA 2.373 54.509 52.037 0.164 0.000 0.629 15 A CB -0.984 18.137 19.000 0.201 0.000 0.826 15 A HN 0.562 nan 8.150 nan 0.000 0.447 16 A N 0.089 122.920 122.820 0.017 0.000 1.877 16 A HA -0.010 4.314 4.320 0.007 0.000 0.216 16 A C 2.154 179.633 177.584 -0.174 0.000 1.186 16 A CA 1.830 53.858 52.037 -0.016 0.000 0.620 16 A CB -0.880 18.125 19.000 0.008 0.000 0.822 16 A HN 1.109 nan 8.150 nan 0.000 0.443 17 L N -1.947 119.119 121.223 -0.261 0.000 2.141 17 L HA 0.006 4.350 4.340 0.007 0.000 0.209 17 L C 2.163 178.666 176.870 -0.611 0.000 1.094 17 L CA 1.968 56.540 54.840 -0.446 0.000 0.763 17 L CB -0.630 41.139 42.059 -0.484 0.000 0.908 17 L HN 0.175 nan 8.230 nan 0.000 0.437 18 R N -0.280 119.915 120.500 -0.508 0.000 2.073 18 R HA 0.068 4.412 4.340 0.007 0.000 0.229 18 R C 2.315 178.084 176.300 -0.884 0.000 1.120 18 R CA 1.774 57.438 56.100 -0.726 0.000 0.967 18 R CB -0.436 29.779 30.300 -0.141 0.000 0.862 18 R HN 0.395 nan 8.270 nan 0.000 0.436 19 M N 0.515 119.795 119.600 -0.533 0.000 2.108 19 M HA -0.203 4.281 4.480 0.007 0.000 0.261 19 M C 2.389 178.278 176.300 -0.685 0.000 1.066 19 M CA 1.577 56.599 55.300 -0.464 0.000 1.107 19 M CB -0.401 32.181 32.600 -0.029 0.000 1.356 19 M HN 0.238 nan 8.290 nan 0.000 0.406 20 L N 0.654 121.299 121.223 -0.964 0.000 1.994 20 L HA -0.238 4.106 4.340 0.007 0.000 0.208 20 L C 2.301 178.659 176.870 -0.853 0.000 1.071 20 L CA 1.446 55.422 54.840 -1.440 0.000 0.745 20 L CB -0.228 41.166 42.059 -1.108 0.000 0.892 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 L N -0.399 120.346 121.223 -0.797 0.000 2.017 21 L HA -0.224 4.121 4.340 0.007 0.000 0.208 21 L C 2.831 179.499 176.870 -0.338 0.000 1.073 21 L CA 1.271 55.725 54.840 -0.642 0.000 0.745 21 L CB -0.828 40.573 42.059 -1.097 0.000 0.894 21 L HN 0.388 nan 8.230 nan 0.000 0.432 22 A N -0.145 122.423 122.820 -0.420 0.000 1.858 22 A HA -0.298 4.027 4.320 0.007 0.000 0.216 22 A C 1.987 179.524 177.584 -0.077 0.000 1.190 22 A CA 2.184 54.151 52.037 -0.116 0.000 0.617 22 A CB -0.748 17.976 19.000 -0.461 0.000 0.827 22 A HN 0.422 nan 8.150 nan 0.000 0.443 23 D N -1.071 119.235 120.400 -0.156 0.000 2.218 23 D HA -0.108 4.536 4.640 0.007 0.000 0.204 23 D C 1.707 178.002 176.300 -0.009 0.000 0.976 23 D CA 0.944 54.933 54.000 -0.018 0.000 0.853 23 D CB 0.001 40.868 40.800 0.111 0.000 0.939 23 D HN 0.313 nan 8.370 nan 0.000 0.481 24 Q N -0.590 119.160 119.800 -0.083 0.000 2.365 24 Q HA 0.206 4.550 4.340 0.007 0.000 0.203 24 Q C 1.128 177.135 176.000 0.011 0.000 0.929 24 Q CA 0.597 56.377 55.803 -0.039 0.000 0.948 24 Q CB 0.480 29.160 28.738 -0.097 0.000 1.043 24 Q HN 0.360 nan 8.270 nan 0.000 0.505 25 G N 1.669 110.489 108.800 0.034 0.000 2.249 25 G HA2 -0.233 3.731 3.960 0.007 0.000 0.273 25 G HA3 -0.233 3.731 3.960 0.007 0.000 0.273 25 G C -0.011 174.955 174.900 0.110 0.000 1.036 25 G CA 0.153 45.297 45.100 0.073 0.000 0.824 25 G HN 0.180 nan 8.290 nan 0.000 0.504 26 Q N -0.160 119.732 119.800 0.152 0.000 2.214 26 Q HA 0.635 4.979 4.340 0.007 0.000 0.251 26 Q C 0.095 176.322 176.000 0.379 0.000 0.936 26 Q CA -0.297 55.655 55.803 0.249 0.000 0.894 26 Q CB 1.755 30.654 28.738 0.268 0.000 1.252 26 Q HN 0.260 nan 8.270 nan 0.000 0.448 27 S N 1.707 117.613 115.700 0.344 0.000 2.489 27 S HA 0.695 5.169 4.470 0.007 0.000 0.291 27 S C -0.799 174.079 174.600 0.464 0.000 1.151 27 S CA -0.778 57.592 58.200 0.282 0.000 1.082 27 S CB 0.529 63.792 63.200 0.106 0.000 1.019 27 S HN 0.562 nan 8.310 nan 0.000 0.492 28 W N 2.022 123.389 121.300 0.112 0.000 3.075 28 W HA 0.793 5.458 4.660 0.007 0.000 0.334 28 W C -1.321 175.238 176.519 0.067 0.000 1.243 28 W CA -1.128 56.291 57.345 0.124 0.000 1.170 28 W CB 0.694 30.250 29.460 0.160 0.000 1.452 28 W HN 0.477 nan 8.180 nan 0.000 0.572 29 K N 1.473 121.988 120.400 0.191 0.000 2.164 29 K HA 0.416 4.740 4.320 0.007 0.000 0.258 29 K C -0.839 175.858 176.600 0.161 0.000 0.951 29 K CA -0.199 56.114 56.287 0.043 0.000 0.844 29 K CB 1.638 34.156 32.500 0.029 0.000 1.099 29 K HN 0.452 nan 8.250 nan 0.000 0.435 30 E N 3.146 123.396 120.200 0.085 0.000 2.145 30 E HA 0.174 4.528 4.350 0.007 0.000 0.270 30 E C -0.894 175.764 176.600 0.096 0.000 0.906 30 E CA -0.494 56.003 56.400 0.161 0.000 0.761 30 E CB 1.601 31.399 29.700 0.163 0.000 1.116 30 E HN 0.578 nan 8.360 nan 0.000 0.408 31 E N 2.397 122.655 120.200 0.097 0.000 2.073 31 E HA 0.241 4.595 4.350 0.007 0.000 0.269 31 E C -0.397 176.236 176.600 0.056 0.000 0.917 31 E CA -0.550 55.885 56.400 0.058 0.000 0.757 31 E CB 1.900 31.624 29.700 0.040 0.000 1.111 31 E HN 0.158 nan 8.360 nan 0.000 0.410 32 V N 3.495 123.438 119.914 0.049 0.000 2.530 32 V HA 0.091 4.215 4.120 0.007 0.000 0.282 32 V C 0.327 176.427 176.094 0.010 0.000 1.048 32 V CA -0.455 61.866 62.300 0.035 0.000 0.997 32 V CB 1.352 33.204 31.823 0.048 0.000 0.987 32 V HN 0.360 nan 8.190 nan 0.000 0.477 33 V N 4.911 124.793 119.914 -0.054 0.000 2.347 33 V HA 0.375 4.499 4.120 0.007 0.000 0.280 33 V C 0.540 176.683 176.094 0.082 0.000 1.021 33 V CA -0.457 61.818 62.300 -0.041 0.000 0.847 33 V CB 1.788 33.454 31.823 -0.261 0.000 0.990 33 V HN 1.056 nan 8.190 nan 0.000 0.444 34 T N 1.627 116.263 114.554 0.137 0.000 2.913 34 T HA 0.292 4.646 4.350 0.007 0.000 0.287 34 T C 1.205 176.051 174.700 0.244 0.000 1.008 34 T CA -0.177 62.020 62.100 0.162 0.000 1.067 34 T CB 1.780 70.712 68.868 0.107 0.000 0.996 34 T HN 0.272 nan 8.240 nan 0.000 0.513 35 V N 1.663 121.693 119.914 0.193 0.000 2.568 35 V HA -0.172 3.952 4.120 0.007 0.000 0.253 35 V C 2.262 178.484 176.094 0.212 0.000 1.072 35 V CA 2.310 64.727 62.300 0.195 0.000 1.084 35 V CB -0.939 30.926 31.823 0.070 0.000 0.676 35 V HN 0.990 nan 8.190 nan 0.000 0.469 36 E N -0.387 119.903 120.200 0.151 0.000 2.047 36 E HA -0.155 4.200 4.350 0.007 0.000 0.191 36 E C 2.226 178.909 176.600 0.138 0.000 0.987 36 E CA 1.862 58.332 56.400 0.117 0.000 0.799 36 E CB -0.596 29.152 29.700 0.079 0.000 0.752 36 E HN 0.583 nan 8.360 nan 0.000 0.449 37 T N 0.617 115.269 114.554 0.163 0.000 2.759 37 T HA -0.197 4.157 4.350 0.007 0.000 0.269 37 T C 1.238 176.071 174.700 0.222 0.000 1.042 37 T CA 1.068 63.265 62.100 0.161 0.000 1.140 37 T CB -0.337 68.627 68.868 0.160 0.000 0.864 37 T HN 0.382 nan 8.240 nan 0.000 0.455 38 W N 1.739 123.103 121.300 0.107 0.000 2.379 38 W HA -0.103 4.562 4.660 0.007 0.000 0.307 38 W C 1.943 178.518 176.519 0.093 0.000 1.200 38 W CA 0.966 58.395 57.345 0.140 0.000 1.297 38 W CB -0.184 29.454 29.460 0.298 0.000 1.140 38 W HN 0.319 nan 8.180 nan 0.000 0.507 39 Q N 0.047 119.950 119.800 0.171 0.000 2.500 39 Q HA -0.196 4.148 4.340 0.007 0.000 0.213 39 Q C 1.968 177.947 176.000 -0.036 0.000 0.974 39 Q CA 0.874 56.696 55.803 0.032 0.000 0.918 39 Q CB -0.203 28.586 28.738 0.085 0.000 0.980 39 Q HN 0.328 nan 8.270 nan 0.000 0.505 40 E N -0.369 119.814 120.200 -0.028 0.000 2.208 40 E HA -0.140 4.214 4.350 0.007 0.000 0.193 40 E C 1.253 177.795 176.600 -0.097 0.000 0.988 40 E CA 1.203 57.579 56.400 -0.040 0.000 0.828 40 E CB 0.209 29.903 29.700 -0.010 0.000 0.763 40 E HN 0.443 nan 8.360 nan 0.000 0.478 41 G N 0.233 108.921 108.800 -0.188 0.000 2.345 41 G HA2 -0.396 3.568 3.960 0.007 0.000 0.218 41 G HA3 -0.396 3.568 3.960 0.007 0.000 0.218 41 G C 1.355 176.119 174.900 -0.227 0.000 1.058 41 G CA 1.067 46.024 45.100 -0.238 0.000 0.632 41 G HN 0.460 nan 8.290 nan 0.000 0.508 42 S N 0.914 116.529 115.700 -0.141 0.000 2.359 42 S HA 0.019 4.493 4.470 0.007 0.000 0.224 42 S C 2.288 176.824 174.600 -0.106 0.000 1.035 42 S CA 1.639 59.778 58.200 -0.101 0.000 1.018 42 S CB -0.464 62.706 63.200 -0.051 0.000 0.876 42 S HN 0.720 nan 8.310 nan 0.000 0.448 43 L N 1.463 122.625 121.223 -0.102 0.000 1.994 43 L HA -0.141 4.203 4.340 0.007 0.000 0.208 43 L C 2.927 179.723 176.870 -0.125 0.000 1.071 43 L CA 2.101 56.925 54.840 -0.026 0.000 0.745 43 L CB -0.533 41.600 42.059 0.123 0.000 0.892 43 L HN 0.434 nan 8.230 nan 0.000 0.431 44 K N -0.223 119.843 120.400 -0.556 0.000 2.034 44 K HA -0.264 4.061 4.320 0.007 0.000 0.214 44 K C 1.930 178.386 176.600 -0.240 0.000 1.051 44 K CA 1.838 57.706 56.287 -0.698 0.000 0.931 44 K CB -0.187 31.642 32.500 -1.119 0.000 0.715 44 K HN 0.427 nan 8.250 nan 0.000 0.446 45 A N 0.705 123.396 122.820 -0.215 0.000 1.972 45 A HA -0.155 4.169 4.320 0.007 0.000 0.219 45 A C 2.034 179.563 177.584 -0.091 0.000 1.169 45 A CA 2.202 54.161 52.037 -0.129 0.000 0.635 45 A CB -0.582 18.350 19.000 -0.114 0.000 0.810 45 A HN 0.586 nan 8.150 nan 0.000 0.446 46 S N -1.787 113.878 115.700 -0.059 0.000 2.496 46 S HA 0.019 4.494 4.470 0.007 0.000 0.224 46 S C 0.678 175.268 174.600 -0.016 0.000 0.996 46 S CA 0.246 58.435 58.200 -0.018 0.000 0.927 46 S CB -1.048 62.168 63.200 0.027 0.000 0.774 46 S HN 0.439 nan 8.310 nan 0.000 0.524 47 C N 2.716 121.998 119.300 -0.029 0.000 2.585 47 C HA 0.375 4.839 4.460 0.007 0.000 0.406 47 C C 1.876 176.556 174.990 -0.516 0.000 1.312 47 C CA -0.770 58.133 59.018 -0.191 0.000 1.924 47 C CB -0.029 27.787 27.740 0.126 0.000 2.578 47 C HN 0.593 nan 8.230 nan 0.000 0.580 48 L N 3.708 124.258 121.223 -1.122 0.000 1.991 48 L HA -0.189 4.155 4.340 0.007 0.000 0.221 48 L C 1.302 177.702 176.870 -0.783 0.000 1.079 48 L CA 2.346 56.616 54.840 -0.951 0.000 0.778 48 L CB -0.598 40.734 42.059 -1.212 0.000 0.893 48 L HN 0.789 nan 8.230 nan 0.000 0.437 49 Y N -0.275 119.862 120.300 -0.270 0.000 2.658 49 Y HA 0.475 5.030 4.550 0.008 0.000 0.276 49 Y C 1.568 177.469 175.900 0.003 0.000 1.167 49 Y CA -0.257 57.793 58.100 -0.083 0.000 1.230 49 Y CB -0.332 38.112 38.460 -0.027 0.000 1.144 49 Y HN 0.277 nan 8.280 nan 0.000 0.529 50 G N 0.620 109.455 108.800 0.058 0.000 2.258 50 G HA2 -0.270 3.695 3.960 0.007 0.000 0.274 50 G HA3 -0.270 3.695 3.960 0.007 0.000 0.274 50 G C -0.001 175.164 174.900 0.440 0.000 1.021 50 G CA 0.426 45.623 45.100 0.163 0.000 0.798 50 G HN 0.449 nan 8.290 nan 0.000 0.507 51 Q N -1.752 118.309 119.800 0.436 0.000 2.615 51 Q HA 0.783 5.128 4.340 0.007 0.000 0.298 51 Q C -0.266 175.967 176.000 0.388 0.000 1.023 51 Q CA -1.033 55.047 55.803 0.462 0.000 0.768 51 Q CB 1.794 30.725 28.738 0.322 0.000 1.500 51 Q HN 0.228 nan 8.270 nan 0.000 0.441 52 L N 1.237 122.584 121.223 0.206 0.000 2.303 52 L HA 0.635 4.979 4.340 0.007 0.000 0.266 52 L C -2.213 174.820 176.870 0.272 0.000 1.011 52 L CA -2.140 52.807 54.840 0.178 0.000 0.818 52 L CB 1.459 43.422 42.059 -0.160 0.000 1.326 52 L HN 0.444 nan 8.230 nan 0.000 0.435 53 P HA 0.117 nan 4.420 nan 0.000 0.272 53 P C -1.475 175.877 177.300 0.086 0.000 1.223 53 P CA -0.337 62.803 63.100 0.065 0.000 0.784 53 P CB 1.180 32.752 31.700 -0.214 0.000 0.923 54 K N 1.940 122.358 120.400 0.030 0.000 2.259 54 K HA 0.540 4.864 4.320 0.007 0.000 0.252 54 K C -1.829 174.742 176.600 -0.048 0.000 0.936 54 K CA -0.716 55.472 56.287 -0.165 0.000 0.810 54 K CB 1.041 33.468 32.500 -0.122 0.000 1.143 54 K HN 0.351 nan 8.250 nan 0.000 0.427 55 F N 2.331 122.103 119.950 -0.297 0.000 2.556 55 F HA 0.354 4.886 4.527 0.008 0.000 0.314 55 F C -1.333 174.376 175.800 -0.153 0.000 1.106 55 F CA -0.377 57.517 58.000 -0.177 0.000 0.911 55 F CB 2.244 41.140 39.000 -0.173 0.000 1.190 55 F HN 0.521 nan 8.300 nan 0.000 0.448 56 Q N 3.806 123.215 119.800 -0.653 0.000 2.340 56 Q HA 0.308 4.652 4.340 0.007 0.000 0.268 56 Q C -1.844 173.857 176.000 -0.498 0.000 1.031 56 Q CA -0.909 54.649 55.803 -0.408 0.000 0.804 56 Q CB 2.383 30.971 28.738 -0.251 0.000 1.286 56 Q HN 0.483 nan 8.270 nan 0.000 0.448 57 D N 2.078 122.381 120.400 -0.160 0.000 2.408 57 D HA 0.397 5.041 4.640 0.007 0.000 0.261 57 D C 0.521 176.810 176.300 -0.018 0.000 1.190 57 D CA 0.595 54.619 54.000 0.041 0.000 0.910 57 D CB 0.569 41.608 40.800 0.399 0.000 1.097 57 D HN 0.731 nan 8.370 nan 0.000 0.522 58 G N 4.423 113.173 108.800 -0.084 0.000 2.550 58 G HA2 -0.312 3.652 3.960 0.007 0.000 0.277 58 G HA3 -0.312 3.652 3.960 0.007 0.000 0.277 58 G C 0.595 175.463 174.900 -0.054 0.000 1.190 58 G CA 0.449 45.511 45.100 -0.064 0.000 0.971 58 G HN 0.579 nan 8.290 nan 0.000 0.559 59 D N 0.562 120.942 120.400 -0.033 0.000 2.328 59 D HA 0.161 4.805 4.640 0.007 0.000 0.226 59 D C 1.114 177.398 176.300 -0.027 0.000 1.066 59 D CA -0.053 53.929 54.000 -0.030 0.000 0.861 59 D CB -0.010 40.779 40.800 -0.019 0.000 0.912 59 D HN 0.487 nan 8.370 nan 0.000 0.521 60 L N 1.239 122.445 121.223 -0.028 0.000 2.278 60 L HA 0.253 4.597 4.340 0.007 0.000 0.287 60 L C -0.719 176.116 176.870 -0.058 0.000 1.072 60 L CA 0.124 54.942 54.840 -0.036 0.000 0.819 60 L CB 0.974 43.007 42.059 -0.043 0.000 1.176 60 L HN -0.125 nan 8.230 nan 0.000 0.435 61 T N 5.730 120.251 114.554 -0.055 0.000 2.758 61 T HA 0.511 4.865 4.350 0.007 0.000 0.285 61 T C -0.409 174.221 174.700 -0.116 0.000 0.981 61 T CA -0.427 61.610 62.100 -0.104 0.000 0.965 61 T CB 1.399 70.219 68.868 -0.079 0.000 0.927 61 T HN 0.213 nan 8.240 nan 0.000 0.448 62 L N 3.444 124.564 121.223 -0.172 0.000 2.333 62 L HA 0.662 5.007 4.340 0.007 0.000 0.269 62 L C -0.948 175.734 176.870 -0.314 0.000 1.010 62 L CA -1.008 53.761 54.840 -0.119 0.000 0.818 62 L CB 1.355 43.388 42.059 -0.043 0.000 1.306 62 L HN 0.626 nan 8.230 nan 0.000 0.430 63 Y N 0.672 121.025 120.300 0.088 0.000 2.602 63 Y HA 0.652 5.206 4.550 0.007 0.000 0.342 63 Y C -0.585 175.378 175.900 0.105 0.000 1.029 63 Y CA -0.827 57.347 58.100 0.123 0.000 1.080 63 Y CB 1.600 40.170 38.460 0.183 0.000 1.284 63 Y HN 0.468 nan 8.280 nan 0.000 0.485 64 Q N 0.052 120.002 119.800 0.249 0.000 2.554 64 Q HA -0.125 4.220 4.340 0.007 0.000 0.224 64 Q C 0.772 176.769 176.000 -0.006 0.000 1.291 64 Q CA 0.556 56.426 55.803 0.112 0.000 0.526 64 Q CB -0.910 27.887 28.738 0.099 0.000 0.663 64 Q HN 1.001 nan 8.270 nan 0.000 0.319 65 S N 1.655 117.330 115.700 -0.042 0.000 2.374 65 S HA -0.259 4.216 4.470 0.007 0.000 0.227 65 S C 1.144 175.658 174.600 -0.143 0.000 1.037 65 S CA 1.964 60.090 58.200 -0.124 0.000 1.024 65 S CB -0.165 62.968 63.200 -0.112 0.000 0.861 65 S HN 0.669 nan 8.310 nan 0.000 0.456 66 N N 0.951 119.598 118.700 -0.088 0.000 2.309 66 N HA 0.008 4.752 4.740 0.007 0.000 0.182 66 N C 1.605 177.016 175.510 -0.164 0.000 1.018 66 N CA 1.392 54.380 53.050 -0.102 0.000 0.876 66 N CB -0.358 38.111 38.487 -0.029 0.000 0.972 66 N HN 0.430 nan 8.380 nan 0.000 0.434 67 T N 0.760 115.243 114.554 -0.117 0.000 2.812 67 T HA 0.020 4.374 4.350 0.007 0.000 0.264 67 T C 1.867 176.453 174.700 -0.190 0.000 1.042 67 T CA 0.721 62.756 62.100 -0.109 0.000 1.140 67 T CB -0.137 68.717 68.868 -0.024 0.000 0.870 67 T HN 0.161 nan 8.240 nan 0.000 0.445 68 I N 0.769 121.181 120.570 -0.264 0.000 2.226 68 I HA -0.132 4.043 4.170 0.007 0.000 0.245 68 I C 2.242 178.063 176.117 -0.493 0.000 1.100 68 I CA 1.131 62.156 61.300 -0.458 0.000 1.374 68 I CB -0.412 37.195 38.000 -0.655 0.000 1.057 68 I HN 0.180 nan 8.210 nan 0.000 0.413 69 L N 0.116 121.066 121.223 -0.453 0.000 2.017 69 L HA -0.205 4.139 4.340 0.007 0.000 0.208 69 L C 2.805 179.174 176.870 -0.836 0.000 1.073 69 L CA 1.502 56.033 54.840 -0.515 0.000 0.745 69 L CB -0.493 41.365 42.059 -0.336 0.000 0.894 69 L HN 0.155 nan 8.230 nan 0.000 0.432 70 R N -1.372 118.589 120.500 -0.898 0.000 2.092 70 R HA -0.197 4.147 4.340 0.007 0.000 0.231 70 R C 2.299 178.379 176.300 -0.366 0.000 1.119 70 R CA 1.354 56.879 56.100 -0.958 0.000 0.970 70 R CB -0.435 29.584 30.300 -0.469 0.000 0.864 70 R HN 0.388 nan 8.270 nan 0.000 0.440 71 H N 0.633 119.508 119.070 -0.325 0.000 2.321 71 H HA -0.089 4.471 4.556 0.007 0.000 0.300 71 H C 1.700 176.924 175.328 -0.174 0.000 1.087 71 H CA 1.438 57.379 56.048 -0.179 0.000 1.319 71 H CB -0.068 29.594 29.762 -0.167 0.000 1.379 71 H HN -0.025 nan 8.280 nan 0.000 0.501 72 L N 0.299 121.269 121.223 -0.422 0.000 2.083 72 L HA -0.013 4.331 4.340 0.007 0.000 0.209 72 L C 2.760 179.467 176.870 -0.272 0.000 1.083 72 L CA 1.869 56.453 54.840 -0.426 0.000 0.752 72 L CB -1.471 40.297 42.059 -0.484 0.000 0.899 72 L HN 0.582 nan 8.230 nan 0.000 0.433 73 G N -1.364 107.287 108.800 -0.249 0.000 2.418 73 G HA2 -0.296 3.668 3.960 0.007 0.000 0.217 73 G HA3 -0.296 3.668 3.960 0.007 0.000 0.217 73 G C 1.938 176.911 174.900 0.121 0.000 1.158 73 G CA 0.759 45.845 45.100 -0.023 0.000 0.771 73 G HN 0.273 nan 8.290 nan 0.000 0.545 74 R N 0.052 120.625 120.500 0.123 0.000 2.066 74 R HA -0.069 4.275 4.340 0.007 0.000 0.232 74 R C 3.037 179.334 176.300 -0.005 0.000 1.131 74 R CA 2.021 58.199 56.100 0.130 0.000 0.955 74 R CB -0.416 29.936 30.300 0.085 0.000 0.851 74 R HN 0.491 nan 8.270 nan 0.000 0.432 75 T N -1.685 112.791 114.554 -0.130 0.000 2.985 75 T HA -0.029 4.326 4.350 0.007 0.000 0.266 75 T C 1.420 176.090 174.700 -0.050 0.000 1.076 75 T CA 0.605 62.637 62.100 -0.113 0.000 1.135 75 T CB 0.085 68.823 68.868 -0.217 0.000 0.890 75 T HN 0.047 nan 8.240 nan 0.000 0.480 76 L N 1.112 122.302 121.223 -0.055 0.000 2.607 76 L HA 0.497 4.841 4.340 0.007 0.000 0.228 76 L C 1.765 178.637 176.870 0.003 0.000 1.123 76 L CA 0.459 55.285 54.840 -0.023 0.000 0.890 76 L CB -0.630 41.396 42.059 -0.055 0.000 1.103 76 L HN 0.634 nan 8.230 nan 0.000 0.468 77 G N 0.532 109.348 108.800 0.027 0.000 2.225 77 G HA2 -0.254 3.710 3.960 0.007 0.000 0.264 77 G HA3 -0.254 3.710 3.960 0.007 0.000 0.264 77 G C 0.324 175.258 174.900 0.056 0.000 1.060 77 G CA 0.319 45.447 45.100 0.047 0.000 0.833 77 G HN 0.319 nan 8.290 nan 0.000 0.498 78 L N -0.917 120.363 121.223 0.095 0.000 3.100 78 L HA 0.441 4.785 4.340 0.007 0.000 0.259 78 L C 0.246 177.221 176.870 0.175 0.000 1.316 78 L CA -0.647 54.243 54.840 0.084 0.000 0.992 78 L CB 0.292 42.404 42.059 0.089 0.000 1.390 78 L HN 0.166 nan 8.230 nan 0.000 0.550 79 Y N 1.143 121.491 120.300 0.081 0.000 2.685 79 Y HA 0.524 5.078 4.550 0.007 0.000 0.257 79 Y C 0.818 176.740 175.900 0.037 0.000 1.053 79 Y CA -0.582 57.592 58.100 0.124 0.000 1.106 79 Y CB 0.815 39.379 38.460 0.173 0.000 1.193 79 Y HN 0.360 nan 8.280 nan 0.000 0.602 80 G N 1.435 110.334 108.800 0.164 0.000 2.758 80 G HA2 -0.268 3.696 3.960 0.007 0.000 0.686 80 G HA3 -0.268 3.696 3.960 0.007 0.000 0.686 80 G C 0.601 175.539 174.900 0.063 0.000 1.389 80 G CA -0.156 45.000 45.100 0.094 0.000 0.845 80 G HN 0.469 nan 8.290 nan 0.000 0.572 81 K N -0.388 120.033 120.400 0.036 0.000 2.361 81 K HA 0.286 4.610 4.320 0.007 0.000 0.196 81 K C 0.502 177.111 176.600 0.016 0.000 1.039 81 K CA 1.440 57.742 56.287 0.024 0.000 1.001 81 K CB 0.225 32.736 32.500 0.019 0.000 0.795 81 K HN 0.849 nan 8.250 nan 0.000 0.495 82 D N -1.033 119.377 120.400 0.016 0.000 2.768 82 D HA 0.006 4.650 4.640 0.007 0.000 0.327 82 D C 0.338 176.637 176.300 -0.003 0.000 1.302 82 D CA -0.784 53.218 54.000 0.003 0.000 0.897 82 D CB 0.569 41.371 40.800 0.003 0.000 1.420 82 D HN -0.122 nan 8.370 nan 0.000 0.494 83 Q N -0.822 118.970 119.800 -0.014 0.000 2.124 83 Q HA -0.203 4.141 4.340 0.007 0.000 0.202 83 Q C 1.827 177.828 176.000 0.001 0.000 0.977 83 Q CA 1.699 57.490 55.803 -0.020 0.000 0.850 83 Q CB -0.007 28.718 28.738 -0.023 0.000 0.901 83 Q HN 0.585 nan 8.270 nan 0.000 0.429 84 Q N 0.911 120.715 119.800 0.006 0.000 2.050 84 Q HA -0.216 4.129 4.340 0.007 0.000 0.202 84 Q C 1.681 177.695 176.000 0.024 0.000 0.980 84 Q CA 1.417 57.227 55.803 0.012 0.000 0.840 84 Q CB 0.139 28.882 28.738 0.008 0.000 0.898 84 Q HN 0.374 nan 8.270 nan 0.000 0.424 85 E N -0.186 120.031 120.200 0.029 0.000 2.106 85 E HA -0.183 4.171 4.350 0.007 0.000 0.192 85 E C 1.941 178.589 176.600 0.079 0.000 0.984 85 E CA 0.758 57.182 56.400 0.041 0.000 0.806 85 E CB -0.127 29.595 29.700 0.038 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.458 86 A N 1.602 124.482 122.820 0.100 0.000 1.908 86 A HA -0.179 4.145 4.320 0.007 0.000 0.218 86 A C 2.394 180.104 177.584 0.209 0.000 1.181 86 A CA 1.835 53.993 52.037 0.202 0.000 0.627 86 A CB -0.603 18.389 19.000 -0.013 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.445 87 A N -0.348 122.533 122.820 0.102 0.000 1.898 87 A HA -0.005 4.319 4.320 0.007 0.000 0.216 87 A C 2.151 179.778 177.584 0.072 0.000 1.181 87 A CA 1.454 53.543 52.037 0.087 0.000 0.620 87 A CB -0.570 18.457 19.000 0.045 0.000 0.819 87 A HN 0.480 nan 8.150 nan 0.000 0.442 88 L N -0.596 120.655 121.223 0.046 0.000 2.093 88 L HA -0.134 4.210 4.340 0.007 0.000 0.208 88 L C 2.469 179.336 176.870 -0.005 0.000 1.085 88 L CA 0.807 55.656 54.840 0.015 0.000 0.755 88 L CB -0.577 41.483 42.059 0.003 0.000 0.904 88 L HN 0.226 nan 8.230 nan 0.000 0.435 89 V N -0.243 119.667 119.914 -0.006 0.000 2.343 89 V HA -0.290 3.834 4.120 0.007 0.000 0.247 89 V C 2.145 178.161 176.094 -0.131 0.000 1.051 89 V CA 1.875 64.087 62.300 -0.148 0.000 1.036 89 V CB -0.467 31.231 31.823 -0.209 0.000 0.654 89 V HN 0.427 nan 8.190 nan 0.000 0.451 90 D N -0.673 119.772 120.400 0.074 0.000 2.117 90 D HA -0.188 4.457 4.640 0.007 0.000 0.197 90 D C 2.069 178.416 176.300 0.078 0.000 0.987 90 D CA 1.471 55.561 54.000 0.150 0.000 0.829 90 D CB -0.217 40.716 40.800 0.221 0.000 0.961 90 D HN 0.377 nan 8.370 nan 0.000 0.460 91 M N 0.343 119.972 119.600 0.048 0.000 2.108 91 M HA -0.171 4.313 4.480 0.007 0.000 0.261 91 M C 1.920 178.237 176.300 0.028 0.000 1.066 91 M CA 1.177 56.493 55.300 0.027 0.000 1.107 91 M CB 0.134 32.737 32.600 0.004 0.000 1.356 91 M HN -0.144 nan 8.290 nan 0.000 0.406 92 V N 0.703 120.627 119.914 0.018 0.000 2.307 92 V HA -0.288 3.836 4.120 0.007 0.000 0.245 92 V C 2.217 178.370 176.094 0.099 0.000 1.045 92 V CA 2.147 64.493 62.300 0.077 0.000 1.024 92 V CB -1.166 30.669 31.823 0.020 0.000 0.651 92 V HN 0.614 nan 8.190 nan 0.000 0.449 93 N N 0.118 118.826 118.700 0.013 0.000 2.149 93 N HA -0.214 4.530 4.740 0.007 0.000 0.188 93 N C 1.493 177.063 175.510 0.100 0.000 1.019 93 N CA 1.751 54.834 53.050 0.054 0.000 0.857 93 N CB -0.059 38.504 38.487 0.128 0.000 0.997 93 N HN 0.460 nan 8.380 nan 0.000 0.426 94 D N -0.189 120.270 120.400 0.098 0.000 2.144 94 D HA -0.071 4.573 4.640 0.007 0.000 0.199 94 D C 1.806 178.167 176.300 0.101 0.000 0.984 94 D CA 0.980 55.034 54.000 0.089 0.000 0.834 94 D CB -0.717 40.125 40.800 0.070 0.000 0.955 94 D HN 0.396 nan 8.370 nan 0.000 0.465 95 G N 0.609 109.486 108.800 0.128 0.000 2.402 95 G HA2 -0.194 3.770 3.960 0.007 0.000 0.216 95 G HA3 -0.194 3.770 3.960 0.007 0.000 0.216 95 G C 1.862 176.950 174.900 0.315 0.000 1.162 95 G CA 0.729 45.940 45.100 0.185 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 1.084 121.158 119.914 0.266 0.000 2.287 96 V HA -0.193 3.931 4.120 0.007 0.000 0.248 96 V C 2.679 178.825 176.094 0.087 0.000 1.053 96 V CA 2.401 64.746 62.300 0.074 0.000 1.027 96 V CB -0.419 31.375 31.823 -0.049 0.000 0.646 96 V HN 0.526 nan 8.190 nan 0.000 0.447 97 E N 0.571 120.828 120.200 0.095 0.000 2.118 97 E HA -0.242 4.112 4.350 0.007 0.000 0.195 97 E C 1.717 178.383 176.600 0.110 0.000 0.992 97 E CA 1.741 58.196 56.400 0.092 0.000 0.804 97 E CB -0.358 29.389 29.700 0.079 0.000 0.741 97 E HN 0.603 nan 8.360 nan 0.000 0.458 98 D N -0.332 120.136 120.400 0.113 0.000 2.117 98 D HA -0.139 4.505 4.640 0.007 0.000 0.197 98 D C 1.781 178.164 176.300 0.139 0.000 0.987 98 D CA 0.909 54.975 54.000 0.109 0.000 0.829 98 D CB -0.300 40.552 40.800 0.087 0.000 0.961 98 D HN 0.231 nan 8.370 nan 0.000 0.460 99 L N 0.810 122.127 121.223 0.157 0.000 2.156 99 L HA 0.000 4.344 4.340 0.007 0.000 0.208 99 L C 2.142 179.181 176.870 0.282 0.000 1.095 99 L CA 1.408 56.362 54.840 0.189 0.000 0.770 99 L CB -0.421 41.718 42.059 0.134 0.000 0.914 99 L HN -0.136 nan 8.230 nan 0.000 0.439 100 R N -1.509 119.123 120.500 0.221 0.000 2.120 100 R HA -0.173 4.171 4.340 0.007 0.000 0.234 100 R C 2.318 178.795 176.300 0.295 0.000 1.123 100 R CA 1.742 57.995 56.100 0.255 0.000 0.975 100 R CB -0.558 29.834 30.300 0.154 0.000 0.866 100 R HN 0.486 nan 8.270 nan 0.000 0.446 101 C N 0.737 120.171 119.300 0.222 0.000 2.446 101 C HA -0.020 4.444 4.460 0.007 0.000 0.277 101 C C 2.334 177.461 174.990 0.227 0.000 1.275 101 C CA 0.834 59.968 59.018 0.193 0.000 1.727 101 C CB -0.507 27.314 27.740 0.136 0.000 2.010 101 C HN 0.508 nan 8.230 nan 0.000 0.486 102 K N -0.531 120.035 120.400 0.276 0.000 2.097 102 K HA -0.168 4.156 4.320 0.007 0.000 0.205 102 K C 1.928 178.777 176.600 0.414 0.000 1.050 102 K CA 1.546 58.038 56.287 0.342 0.000 0.938 102 K CB -0.400 32.323 32.500 0.372 0.000 0.718 102 K HN 0.659 nan 8.250 nan 0.000 0.442 103 Y N 1.816 122.305 120.300 0.314 0.000 2.145 103 Y HA -0.176 4.376 4.550 0.005 0.000 0.286 103 Y C 1.895 177.805 175.900 0.015 0.000 1.145 103 Y CA 1.313 59.464 58.100 0.085 0.000 1.148 103 Y CB -0.162 38.387 38.460 0.148 0.000 0.981 103 Y HN -0.090 nan 8.280 nan 0.000 0.507 104 I N -0.712 119.988 120.570 0.216 0.000 2.226 104 I HA -0.331 3.843 4.170 0.007 0.000 0.245 104 I C 2.790 179.001 176.117 0.155 0.000 1.100 104 I CA 1.658 63.080 61.300 0.204 0.000 1.374 104 I CB -0.594 37.588 38.000 0.302 0.000 1.057 104 I HN 0.269 nan 8.210 nan 0.000 0.413 105 S N 0.898 116.668 115.700 0.118 0.000 2.356 105 S HA -0.200 4.274 4.470 0.007 0.000 0.223 105 S C 2.011 176.619 174.600 0.015 0.000 1.032 105 S CA 1.488 59.745 58.200 0.095 0.000 1.005 105 S CB -0.343 62.921 63.200 0.106 0.000 0.867 105 S HN 0.340 nan 8.310 nan 0.000 0.449 106 L N 2.007 123.173 121.223 -0.095 0.000 1.989 106 L HA -0.059 4.285 4.340 0.007 0.000 0.211 106 L C 2.079 178.826 176.870 -0.205 0.000 1.071 106 L CA 1.845 56.554 54.840 -0.218 0.000 0.749 106 L CB -0.761 40.970 42.059 -0.547 0.000 0.890 106 L HN 0.303 nan 8.230 nan 0.000 0.431 107 I N -0.895 119.459 120.570 -0.360 0.000 2.151 107 I HA -0.331 3.843 4.170 0.007 0.000 0.243 107 I C 2.485 178.364 176.117 -0.398 0.000 1.080 107 I CA 1.911 62.966 61.300 -0.409 0.000 1.339 107 I CB -1.445 36.083 38.000 -0.786 0.000 1.039 107 I HN 0.337 nan 8.210 nan 0.000 0.409 108 Y N 0.628 120.868 120.300 -0.100 0.000 2.436 108 Y HA -0.055 4.499 4.550 0.007 0.000 0.288 108 Y C 2.702 178.580 175.900 -0.036 0.000 1.112 108 Y CA 1.246 59.307 58.100 -0.066 0.000 1.220 108 Y CB -0.664 37.761 38.460 -0.059 0.000 1.073 108 Y HN 0.198 nan 8.280 nan 0.000 0.552 109 T N -1.265 113.357 114.554 0.113 0.000 2.925 109 T HA -0.010 4.345 4.350 0.007 0.000 0.245 109 T C 0.698 175.425 174.700 0.045 0.000 1.025 109 T CA 0.621 62.764 62.100 0.072 0.000 1.149 109 T CB -0.351 68.555 68.868 0.063 0.000 0.866 109 T HN 0.370 nan 8.240 nan 0.000 0.437 110 N N -0.204 118.514 118.700 0.030 0.000 2.722 110 N HA 0.104 4.848 4.740 0.007 0.000 0.242 110 N C -0.181 175.336 175.510 0.012 0.000 1.398 110 N CA -0.528 52.539 53.050 0.028 0.000 0.755 110 N CB 0.549 39.050 38.487 0.023 0.000 1.268 110 N HN 0.167 nan 8.380 nan 0.000 0.522 111 Y N 1.832 122.067 120.300 -0.108 0.000 2.163 111 Y HA -0.119 4.443 4.550 0.020 0.000 0.288 111 Y C 2.186 178.032 175.900 -0.090 0.000 1.136 111 Y CA 1.804 59.817 58.100 -0.145 0.000 1.147 111 Y CB 0.197 38.546 38.460 -0.185 0.000 0.987 111 Y HN 0.447 nan 8.280 nan 0.000 0.509 112 E N 0.474 120.776 120.200 0.170 0.000 2.013 112 E HA -0.242 4.112 4.350 0.007 0.000 0.202 112 E C 2.319 178.925 176.600 0.011 0.000 1.018 112 E CA 1.948 58.409 56.400 0.102 0.000 0.834 112 E CB -0.861 28.884 29.700 0.075 0.000 0.770 112 E HN 0.494 nan 8.360 nan 0.000 0.459 113 A N -0.649 122.174 122.820 0.005 0.000 2.016 113 A HA 0.094 4.418 4.320 0.007 0.000 0.217 113 A C 2.188 179.760 177.584 -0.020 0.000 1.162 113 A CA 1.486 53.520 52.037 -0.004 0.000 0.662 113 A CB -0.450 18.554 19.000 0.008 0.000 0.812 113 A HN 0.326 nan 8.150 nan 0.000 0.450 114 G N -0.844 107.930 108.800 -0.043 0.000 2.838 114 G HA2 -0.003 3.961 3.960 0.007 0.000 0.210 114 G HA3 -0.003 3.961 3.960 0.007 0.000 0.210 114 G C 1.379 176.241 174.900 -0.064 0.000 1.153 114 G CA 0.652 45.732 45.100 -0.033 0.000 0.778 114 G HN 0.508 nan 8.290 nan 0.000 0.539 115 K N 0.713 120.994 120.400 -0.199 0.000 2.044 115 K HA -0.164 4.161 4.320 0.007 0.000 0.210 115 K C 1.832 178.400 176.600 -0.055 0.000 1.049 115 K CA 1.824 57.953 56.287 -0.262 0.000 0.927 115 K CB -0.028 32.189 32.500 -0.471 0.000 0.713 115 K HN 0.101 nan 8.250 nan 0.000 0.443 116 D N 0.888 121.269 120.400 -0.033 0.000 2.084 116 D HA -0.161 4.484 4.640 0.007 0.000 0.194 116 D C 1.651 177.977 176.300 0.043 0.000 0.990 116 D CA 1.242 55.248 54.000 0.011 0.000 0.826 116 D CB -0.461 40.342 40.800 0.004 0.000 0.971 116 D HN 0.251 nan 8.370 nan 0.000 0.453 117 D N -0.569 119.858 120.400 0.044 0.000 2.144 117 D HA -0.162 4.483 4.640 0.007 0.000 0.199 117 D C 1.943 178.283 176.300 0.067 0.000 0.984 117 D CA 0.583 54.611 54.000 0.046 0.000 0.834 117 D CB -0.403 40.422 40.800 0.041 0.000 0.955 117 D HN 0.272 nan 8.370 nan 0.000 0.465 118 Y N 1.469 121.761 120.300 -0.013 0.000 2.114 118 Y HA -0.232 4.320 4.550 0.004 0.000 0.284 118 Y C 2.279 178.204 175.900 0.041 0.000 1.143 118 Y CA 1.262 59.369 58.100 0.012 0.000 1.135 118 Y CB -0.358 38.092 38.460 -0.016 0.000 0.980 118 Y HN -0.208 nan 8.280 nan 0.000 0.499 119 V N 0.927 120.997 119.914 0.259 0.000 2.490 119 V HA -0.293 3.831 4.120 0.007 0.000 0.250 119 V C 2.368 178.512 176.094 0.083 0.000 1.061 119 V CA 2.211 64.626 62.300 0.192 0.000 1.064 119 V CB -0.687 31.228 31.823 0.152 0.000 0.670 119 V HN 0.361 nan 8.190 nan 0.000 0.461 120 K N 0.624 121.053 120.400 0.049 0.000 2.057 120 K HA -0.122 4.202 4.320 0.007 0.000 0.206 120 K C 2.073 178.672 176.600 -0.001 0.000 1.050 120 K CA 1.530 57.831 56.287 0.025 0.000 0.935 120 K CB -0.271 32.240 32.500 0.018 0.000 0.715 120 K HN 0.429 nan 8.250 nan 0.000 0.439 121 A N 1.347 124.138 122.820 -0.047 0.000 2.119 121 A HA -0.016 4.308 4.320 0.007 0.000 0.216 121 A C 1.974 179.489 177.584 -0.114 0.000 1.152 121 A CA 0.416 52.399 52.037 -0.089 0.000 0.708 121 A CB -0.404 18.515 19.000 -0.136 0.000 0.805 121 A HN 0.374 nan 8.150 nan 0.000 0.460 122 L N -0.077 121.078 121.223 -0.113 0.000 2.013 122 L HA -0.166 4.178 4.340 0.007 0.000 0.212 122 L C -0.503 176.368 176.870 0.001 0.000 1.073 122 L CA 2.163 56.956 54.840 -0.079 0.000 0.753 122 L CB -1.182 40.907 42.059 0.049 0.000 0.890 122 L HN 0.257 nan 8.230 nan 0.000 0.432 123 P HA -0.149 nan 4.420 nan 0.000 0.216 123 P C 1.437 178.829 177.300 0.153 0.000 1.153 123 P CA 1.776 65.035 63.100 0.266 0.000 0.858 123 P CB -0.287 31.564 31.700 0.251 0.000 0.789 124 G N -0.510 108.322 108.800 0.054 0.000 2.448 124 G HA2 -0.227 3.737 3.960 0.007 0.000 0.219 124 G HA3 -0.227 3.737 3.960 0.007 0.000 0.219 124 G C 1.535 176.397 174.900 -0.063 0.000 1.127 124 G CA 0.501 45.602 45.100 0.001 0.000 0.766 124 G HN 0.232 nan 8.290 nan 0.000 0.552 125 Q N -0.221 119.528 119.800 -0.085 0.000 2.212 125 Q HA 0.196 4.540 4.340 0.007 0.000 0.199 125 Q C 2.632 178.576 176.000 -0.092 0.000 0.950 125 Q CA 0.445 56.188 55.803 -0.099 0.000 0.863 125 Q CB -0.076 28.591 28.738 -0.118 0.000 0.944 125 Q HN 0.493 nan 8.270 nan 0.000 0.465 126 L N 0.058 121.173 121.223 -0.180 0.000 2.307 126 L HA -0.020 4.325 4.340 0.007 0.000 0.211 126 L C 2.326 178.910 176.870 -0.477 0.000 1.099 126 L CA 0.400 55.063 54.840 -0.294 0.000 0.816 126 L CB -0.207 41.484 42.059 -0.614 0.000 0.952 126 L HN 0.110 nan 8.230 nan 0.000 0.455 127 K N 0.497 120.633 120.400 -0.441 0.000 2.059 127 K HA -0.219 4.105 4.320 0.007 0.000 0.212 127 K C -0.445 176.014 176.600 -0.236 0.000 1.050 127 K CA 2.010 58.154 56.287 -0.239 0.000 0.927 127 K CB -0.971 31.531 32.500 0.002 0.000 0.714 127 K HN 0.220 nan 8.250 nan 0.000 0.447 128 P HA -0.162 nan 4.420 nan 0.000 0.217 128 P C 0.824 177.824 177.300 -0.501 0.000 1.148 128 P CA 1.354 64.185 63.100 -0.448 0.000 0.828 128 P CB -0.021 31.305 31.700 -0.623 0.000 0.783 129 F N -0.408 119.407 119.950 -0.225 0.000 2.259 129 F HA -0.056 4.474 4.527 0.004 0.000 0.298 129 F C 2.447 178.102 175.800 -0.243 0.000 1.088 129 F CA 0.983 58.838 58.000 -0.241 0.000 1.358 129 F CB -1.097 37.738 39.000 -0.274 0.000 1.040 129 F HN -0.056 nan 8.300 nan 0.000 0.505 130 E N 0.403 120.549 120.200 -0.090 0.000 2.072 130 E HA -0.143 4.211 4.350 0.007 0.000 0.191 130 E C 2.043 178.620 176.600 -0.038 0.000 0.985 130 E CA 2.032 58.405 56.400 -0.044 0.000 0.801 130 E CB -0.510 29.231 29.700 0.068 0.000 0.750 130 E HN 0.215 nan 8.360 nan 0.000 0.452 131 T N 1.028 115.543 114.554 -0.064 0.000 2.708 131 T HA -0.126 4.228 4.350 0.007 0.000 0.266 131 T C 1.837 176.492 174.700 -0.075 0.000 1.037 131 T CA 1.382 63.444 62.100 -0.063 0.000 1.146 131 T CB -0.320 68.496 68.868 -0.086 0.000 0.865 131 T HN 0.120 nan 8.240 nan 0.000 0.435 132 L N 0.166 121.326 121.223 -0.104 0.000 2.012 132 L HA -0.109 4.235 4.340 0.007 0.000 0.210 132 L C 2.469 179.291 176.870 -0.080 0.000 1.073 132 L CA 0.816 55.601 54.840 -0.091 0.000 0.748 132 L CB -0.519 41.484 42.059 -0.094 0.000 0.891 132 L HN 0.212 nan 8.230 nan 0.000 0.431 133 L N -0.030 121.133 121.223 -0.101 0.000 2.012 133 L HA -0.223 4.121 4.340 0.007 0.000 0.210 133 L C 2.949 179.782 176.870 -0.062 0.000 1.073 133 L CA 2.253 57.027 54.840 -0.110 0.000 0.748 133 L CB -1.027 40.940 42.059 -0.153 0.000 0.891 133 L HN 0.424 nan 8.230 nan 0.000 0.431 134 S N -1.400 114.273 115.700 -0.045 0.000 2.419 134 S HA -0.241 4.233 4.470 0.007 0.000 0.235 134 S C 1.657 176.240 174.600 -0.027 0.000 1.019 134 S CA 1.174 59.358 58.200 -0.027 0.000 0.982 134 S CB -0.458 62.733 63.200 -0.015 0.000 0.789 134 S HN 0.645 nan 8.310 nan 0.000 0.490 135 Q N 0.979 120.759 119.800 -0.034 0.000 2.360 135 Q HA 0.273 4.617 4.340 0.007 0.000 0.202 135 Q C 0.221 176.208 176.000 -0.023 0.000 0.915 135 Q CA -0.033 55.754 55.803 -0.028 0.000 0.943 135 Q CB 0.042 28.761 28.738 -0.032 0.000 1.064 135 Q HN 0.675 nan 8.270 nan 0.000 0.511 136 N N 1.004 119.689 118.700 -0.025 0.000 2.696 136 N HA 0.058 4.802 4.740 0.007 0.000 0.246 136 N C -0.904 174.598 175.510 -0.014 0.000 1.057 136 N CA 0.003 53.044 53.050 -0.015 0.000 0.867 136 N CB 0.373 38.853 38.487 -0.011 0.000 1.141 136 N HN 0.051 nan 8.380 nan 0.000 0.517 137 Q N 1.730 121.524 119.800 -0.009 0.000 2.457 137 Q HA -0.215 4.129 4.340 0.007 0.000 0.283 137 Q C 0.790 176.778 176.000 -0.019 0.000 1.234 137 Q CA 0.790 56.586 55.803 -0.011 0.000 0.877 137 Q CB -1.535 27.198 28.738 -0.008 0.000 1.250 137 Q HN 1.034 nan 8.270 nan 0.000 0.481 138 G N -1.806 106.983 108.800 -0.019 0.000 2.166 138 G HA2 -0.209 3.755 3.960 0.007 0.000 0.260 138 G HA3 -0.209 3.755 3.960 0.007 0.000 0.260 138 G C 0.745 175.631 174.900 -0.024 0.000 0.986 138 G CA 0.762 45.851 45.100 -0.019 0.000 0.683 138 G HN 1.661 nan 8.290 nan 0.000 0.527 139 G N -0.949 107.831 108.800 -0.034 0.000 2.143 139 G HA2 -0.287 3.677 3.960 0.007 0.000 0.248 139 G HA3 -0.287 3.677 3.960 0.007 0.000 0.248 139 G C 1.048 175.925 174.900 -0.038 0.000 0.991 139 G CA 1.319 46.393 45.100 -0.043 0.000 0.689 139 G HN 0.848 nan 8.290 nan 0.000 0.522 140 K N -0.038 120.330 120.400 -0.052 0.000 2.361 140 K HA 0.064 4.388 4.320 0.007 0.000 0.196 140 K C 2.174 178.679 176.600 -0.159 0.000 1.039 140 K CA 1.567 57.808 56.287 -0.076 0.000 1.001 140 K CB 0.085 32.549 32.500 -0.060 0.000 0.795 140 K HN 0.699 nan 8.250 nan 0.000 0.495 141 T N -1.611 112.829 114.554 -0.190 0.000 2.818 141 T HA 0.303 4.657 4.350 0.007 0.000 0.177 141 T C 0.562 174.860 174.700 -0.670 0.000 0.760 141 T CA -0.292 61.547 62.100 -0.436 0.000 1.490 141 T CB -0.177 68.585 68.868 -0.177 0.000 2.555 141 T HN -0.115 nan 8.240 nan 0.000 0.410 142 F N -0.792 119.196 119.950 0.062 0.000 2.661 142 F HA 0.645 5.176 4.527 0.006 0.000 0.347 142 F C 1.239 177.064 175.800 0.041 0.000 1.086 142 F CA -1.445 56.621 58.000 0.109 0.000 1.016 142 F CB 0.674 39.688 39.000 0.022 0.000 1.368 142 F HN 0.149 nan 8.300 nan 0.000 0.505 143 I N 0.432 121.141 120.570 0.232 0.000 2.394 143 I HA 0.001 4.175 4.170 0.007 0.000 0.251 143 I C 0.024 176.146 176.117 0.008 0.000 1.136 143 I CA 1.345 62.638 61.300 -0.012 0.000 1.425 143 I CB 0.003 37.967 38.000 -0.061 0.000 1.079 143 I HN 0.091 nan 8.210 nan 0.000 0.425 144 V N 0.696 120.638 119.914 0.048 0.000 2.623 144 V HA 0.704 4.828 4.120 0.007 0.000 0.304 144 V C 0.303 176.432 176.094 0.058 0.000 1.054 144 V CA -0.329 61.984 62.300 0.022 0.000 0.882 144 V CB 0.656 32.465 31.823 -0.023 0.000 1.002 144 V HN 0.591 nan 8.190 nan 0.000 0.424 145 G N 4.848 113.683 108.800 0.058 0.000 2.645 145 G HA2 -0.187 3.777 3.960 0.007 0.000 0.246 145 G HA3 -0.187 3.777 3.960 0.007 0.000 0.246 145 G C 0.030 175.018 174.900 0.147 0.000 1.322 145 G CA 0.451 45.595 45.100 0.073 0.000 0.898 145 G HN 1.181 nan 8.290 nan 0.000 0.573 146 D N -0.148 120.341 120.400 0.149 0.000 2.462 146 D HA 0.242 4.886 4.640 0.007 0.000 0.221 146 D C 0.827 177.310 176.300 0.306 0.000 1.173 146 D CA 0.768 54.918 54.000 0.249 0.000 0.831 146 D CB -0.066 40.819 40.800 0.141 0.000 1.001 146 D HN 1.022 nan 8.370 nan 0.000 0.499 147 Q N -0.553 119.292 119.800 0.075 0.000 2.397 147 Q HA 0.460 4.805 4.340 0.007 0.000 0.275 147 Q C -0.603 174.898 176.000 -0.831 0.000 1.090 147 Q CA -1.141 54.494 55.803 -0.280 0.000 0.809 147 Q CB 2.109 30.765 28.738 -0.138 0.000 1.362 147 Q HN 0.103 nan 8.270 nan 0.000 0.431 148 I N 2.119 121.853 120.570 -1.395 0.000 2.836 148 I HA 0.151 4.326 4.170 0.007 0.000 0.285 148 I C -0.349 175.475 176.117 -0.490 0.000 1.174 148 I CA 0.454 61.009 61.300 -1.241 0.000 1.405 148 I CB 0.804 38.218 38.000 -0.976 0.000 1.385 148 I HN 0.958 nan 8.210 nan 0.000 0.594 149 S N 4.787 120.273 115.700 -0.358 0.000 2.661 149 S HA 0.345 4.819 4.470 0.007 0.000 0.285 149 S C 0.500 175.013 174.600 -0.146 0.000 1.138 149 S CA -0.653 57.413 58.200 -0.223 0.000 0.855 149 S CB 1.110 64.119 63.200 -0.320 0.000 1.136 149 S HN 0.649 nan 8.310 nan 0.000 0.484 150 F N 0.209 120.106 119.950 -0.088 0.000 2.269 150 F HA 0.208 4.739 4.527 0.007 0.000 0.301 150 F C 2.177 177.960 175.800 -0.029 0.000 1.082 150 F CA 0.783 58.771 58.000 -0.021 0.000 1.360 150 F CB -1.048 37.832 39.000 -0.200 0.000 1.041 150 F HN 0.649 nan 8.300 nan 0.000 0.512 151 A N 0.666 123.024 122.820 -0.770 0.000 1.969 151 A HA -0.153 4.171 4.320 0.007 0.000 0.218 151 A C 2.033 179.508 177.584 -0.182 0.000 1.169 151 A CA 1.704 53.465 52.037 -0.460 0.000 0.635 151 A CB -0.936 17.734 19.000 -0.549 0.000 0.810 151 A HN 0.470 nan 8.150 nan 0.000 0.445 152 D N -1.007 119.281 120.400 -0.186 0.000 2.097 152 D HA -0.170 4.474 4.640 0.007 0.000 0.195 152 D C 1.675 177.877 176.300 -0.163 0.000 0.989 152 D CA 1.565 55.497 54.000 -0.113 0.000 0.827 152 D CB -0.301 40.353 40.800 -0.244 0.000 0.966 152 D HN 0.606 nan 8.370 nan 0.000 0.456 153 Y N 1.284 121.552 120.300 -0.053 0.000 2.181 153 Y HA -0.120 4.434 4.550 0.007 0.000 0.288 153 Y C 2.247 178.120 175.900 -0.046 0.000 1.146 153 Y CA 0.954 59.017 58.100 -0.060 0.000 1.164 153 Y CB -0.686 37.722 38.460 -0.086 0.000 0.982 153 Y HN 0.034 nan 8.280 nan 0.000 0.515 154 N N -0.053 118.709 118.700 0.104 0.000 2.106 154 N HA -0.185 4.559 4.740 0.007 0.000 0.188 154 N C 1.886 177.381 175.510 -0.025 0.000 1.029 154 N CA 0.823 53.898 53.050 0.042 0.000 0.848 154 N CB -0.171 38.346 38.487 0.050 0.000 1.007 154 N HN 0.207 nan 8.380 nan 0.000 0.423 155 L N 1.263 122.446 121.223 -0.066 0.000 2.046 155 L HA -0.080 4.264 4.340 0.007 0.000 0.208 155 L C 2.100 178.934 176.870 -0.061 0.000 1.077 155 L CA 1.229 55.975 54.840 -0.157 0.000 0.747 155 L CB -0.902 41.054 42.059 -0.171 0.000 0.896 155 L HN 0.246 nan 8.230 nan 0.000 0.432 156 L N -0.025 121.207 121.223 0.014 0.000 2.012 156 L HA -0.251 4.093 4.340 0.007 0.000 0.210 156 L C 2.189 179.066 176.870 0.013 0.000 1.073 156 L CA 2.413 57.254 54.840 0.000 0.000 0.748 156 L CB -1.066 40.946 42.059 -0.079 0.000 0.891 156 L HN 0.545 nan 8.230 nan 0.000 0.431 157 D N -1.100 119.318 120.400 0.031 0.000 2.123 157 D HA -0.257 4.388 4.640 0.007 0.000 0.196 157 D C 2.173 178.478 176.300 0.008 0.000 0.992 157 D CA 1.531 55.563 54.000 0.052 0.000 0.833 157 D CB -0.187 40.654 40.800 0.069 0.000 0.954 157 D HN 0.331 nan 8.370 nan 0.000 0.455 158 L N 0.084 121.289 121.223 -0.030 0.000 2.012 158 L HA -0.107 4.238 4.340 0.007 0.000 0.210 158 L C 2.162 179.060 176.870 0.048 0.000 1.073 158 L CA 1.526 56.347 54.840 -0.032 0.000 0.748 158 L CB -0.422 41.558 42.059 -0.131 0.000 0.891 158 L HN 0.203 nan 8.230 nan 0.000 0.431 159 L N -1.452 119.761 121.223 -0.018 0.000 2.056 159 L HA -0.227 4.117 4.340 0.007 0.000 0.207 159 L C 2.523 179.440 176.870 0.077 0.000 1.078 159 L CA 1.207 56.059 54.840 0.021 0.000 0.749 159 L CB -0.642 41.423 42.059 0.010 0.000 0.901 159 L HN 0.301 nan 8.230 nan 0.000 0.433 160 L N 0.308 121.567 121.223 0.059 0.000 2.012 160 L HA -0.233 4.112 4.340 0.007 0.000 0.210 160 L C 2.593 179.500 176.870 0.061 0.000 1.073 160 L CA 1.613 56.497 54.840 0.073 0.000 0.748 160 L CB -0.544 41.573 42.059 0.095 0.000 0.891 160 L HN 0.367 nan 8.230 nan 0.000 0.431 161 I N -3.547 117.024 120.570 0.002 0.000 2.676 161 I HA -0.223 3.951 4.170 0.007 0.000 0.259 161 I C 2.088 178.127 176.117 -0.130 0.000 1.194 161 I CA 1.405 62.645 61.300 -0.099 0.000 1.473 161 I CB -0.600 37.213 38.000 -0.312 0.000 1.096 161 I HN 0.208 nan 8.210 nan 0.000 0.443 162 H N 1.290 120.334 119.070 -0.043 0.000 2.470 162 H HA 0.073 4.630 4.556 0.003 0.000 0.289 162 H C 2.045 177.429 175.328 0.093 0.000 1.033 162 H CA 1.135 57.219 56.048 0.059 0.000 1.331 162 H CB 0.152 29.951 29.762 0.061 0.000 1.414 162 H HN 0.408 nan 8.280 nan 0.000 0.545 163 E N 0.009 120.304 120.200 0.159 0.000 2.150 163 E HA -0.103 4.251 4.350 0.007 0.000 0.193 163 E C 2.008 178.669 176.600 0.103 0.000 0.985 163 E CA 0.913 57.389 56.400 0.127 0.000 0.814 163 E CB 0.172 29.933 29.700 0.103 0.000 0.752 163 E HN 0.284 nan 8.360 nan 0.000 0.466 164 V N 1.320 121.286 119.914 0.086 0.000 2.488 164 V HA -0.197 3.927 4.120 0.007 0.000 0.246 164 V C 2.280 178.428 176.094 0.089 0.000 1.046 164 V CA 1.046 63.391 62.300 0.076 0.000 1.053 164 V CB -0.242 31.618 31.823 0.062 0.000 0.679 164 V HN 0.183 nan 8.190 nan 0.000 0.458 165 L N 0.535 121.818 121.223 0.101 0.000 2.072 165 L HA 0.233 4.578 4.340 0.007 0.000 0.205 165 L C 1.254 178.193 176.870 0.115 0.000 1.079 165 L CA 2.010 56.918 54.840 0.113 0.000 0.752 165 L CB -0.258 41.864 42.059 0.106 0.000 0.906 165 L HN 0.198 nan 8.230 nan 0.000 0.436 166 A N -0.097 122.809 122.820 0.144 0.000 2.943 166 A HA 0.600 4.924 4.320 0.007 0.000 0.327 166 A C -2.581 175.079 177.584 0.127 0.000 1.141 166 A CA -1.222 50.900 52.037 0.142 0.000 0.773 166 A CB -0.329 18.787 19.000 0.192 0.000 1.143 166 A HN 0.091 nan 8.150 nan 0.000 0.463 167 P HA 0.234 nan 4.420 nan 0.000 0.262 167 P C 1.213 178.563 177.300 0.083 0.000 1.182 167 P CA 2.233 65.384 63.100 0.085 0.000 0.761 167 P CB 0.689 32.429 31.700 0.066 0.000 0.795 168 G N 2.365 111.216 108.800 0.085 0.000 2.176 168 G HA2 -0.366 3.599 3.960 0.007 0.000 0.253 168 G HA3 -0.366 3.599 3.960 0.007 0.000 0.253 168 G C 1.095 176.055 174.900 0.100 0.000 0.979 168 G CA 0.167 45.313 45.100 0.078 0.000 0.641 168 G HN 0.708 nan 8.290 nan 0.000 0.530 169 C N -1.092 118.290 119.300 0.137 0.000 2.422 169 C HA 0.406 4.870 4.460 0.007 0.000 0.286 169 C C 2.204 177.353 174.990 0.264 0.000 1.412 169 C CA 1.088 60.218 59.018 0.187 0.000 1.786 169 C CB -0.880 26.985 27.740 0.209 0.000 1.835 169 C HN 0.288 nan 8.230 nan 0.000 0.533 170 L N 0.947 122.302 121.223 0.219 0.000 2.607 170 L HA 0.217 4.561 4.340 0.007 0.000 0.228 170 L C 1.765 178.744 176.870 0.183 0.000 1.123 170 L CA 1.058 56.066 54.840 0.280 0.000 0.890 170 L CB -0.685 41.488 42.059 0.191 0.000 1.103 170 L HN 0.188 nan 8.230 nan 0.000 0.468 171 D N 0.345 120.798 120.400 0.088 0.000 2.144 171 D HA -0.112 4.532 4.640 0.007 0.000 0.199 171 D C 2.089 178.341 176.300 -0.080 0.000 0.984 171 D CA 1.415 55.422 54.000 0.012 0.000 0.834 171 D CB 0.205 41.006 40.800 0.000 0.000 0.955 171 D HN 0.293 nan 8.370 nan 0.000 0.465 172 A N -0.481 122.205 122.820 -0.225 0.000 2.206 172 A HA 0.028 4.352 4.320 0.007 0.000 0.211 172 A C 0.148 177.278 177.584 -0.757 0.000 1.158 172 A CA 0.168 51.891 52.037 -0.523 0.000 0.761 172 A CB -0.294 18.263 19.000 -0.739 0.000 0.801 172 A HN 0.068 nan 8.150 nan 0.000 0.473 173 F N -0.086 119.871 119.950 0.012 0.000 2.451 173 F HA 0.331 4.858 4.527 0.000 0.000 0.367 173 F C -1.687 174.120 175.800 0.011 0.000 1.100 173 F CA -2.504 55.501 58.000 0.009 0.000 1.171 173 F CB 1.351 40.360 39.000 0.014 0.000 1.405 173 F HN -0.005 nan 8.300 nan 0.000 0.482 174 P HA -0.195 nan 4.420 nan 0.000 0.216 174 P C 1.730 179.080 177.300 0.083 0.000 1.150 174 P CA 1.190 64.332 63.100 0.070 0.000 0.837 174 P CB 0.657 32.374 31.700 0.029 0.000 0.786 175 L N -0.978 120.298 121.223 0.089 0.000 2.056 175 L HA -0.062 4.282 4.340 0.007 0.000 0.207 175 L C 2.798 179.715 176.870 0.079 0.000 1.078 175 L CA 1.468 56.344 54.840 0.059 0.000 0.749 175 L CB -1.807 40.266 42.059 0.024 0.000 0.901 175 L HN -0.097 nan 8.230 nan 0.000 0.433 176 L N -1.801 119.479 121.223 0.096 0.000 2.056 176 L HA -0.202 4.142 4.340 0.007 0.000 0.207 176 L C 2.567 179.542 176.870 0.175 0.000 1.078 176 L CA 0.973 55.874 54.840 0.102 0.000 0.749 176 L CB -0.509 41.589 42.059 0.065 0.000 0.901 176 L HN 0.206 nan 8.230 nan 0.000 0.433 177 S N -0.193 115.598 115.700 0.151 0.000 2.353 177 S HA -0.213 4.261 4.470 0.007 0.000 0.222 177 S C 2.139 176.796 174.600 0.095 0.000 1.035 177 S CA 1.439 59.710 58.200 0.118 0.000 1.025 177 S CB -0.255 63.003 63.200 0.097 0.000 0.902 177 S HN 0.508 nan 8.310 nan 0.000 0.440 178 A N 0.030 122.903 122.820 0.088 0.000 1.933 178 A HA -0.119 4.205 4.320 0.007 0.000 0.218 178 A C 1.935 179.562 177.584 0.071 0.000 1.175 178 A CA 1.660 53.733 52.037 0.059 0.000 0.628 178 A CB -0.906 18.120 19.000 0.044 0.000 0.814 178 A HN 0.650 nan 8.150 nan 0.000 0.444 179 Y N 0.670 120.947 120.300 -0.038 0.000 2.145 179 Y HA -0.196 4.358 4.550 0.007 0.000 0.286 179 Y C 2.312 178.179 175.900 -0.055 0.000 1.145 179 Y CA 2.050 60.111 58.100 -0.064 0.000 1.148 179 Y CB -0.459 37.967 38.460 -0.057 0.000 0.981 179 Y HN 0.060 nan 8.280 nan 0.000 0.507 180 V N 0.344 120.267 119.914 0.016 0.000 2.287 180 V HA -0.296 3.828 4.120 0.007 0.000 0.248 180 V C 2.646 178.681 176.094 -0.098 0.000 1.053 180 V CA 2.048 64.298 62.300 -0.084 0.000 1.027 180 V CB -1.642 30.197 31.823 0.028 0.000 0.646 180 V HN 0.645 nan 8.190 nan 0.000 0.447 181 G N -0.588 108.187 108.800 -0.041 0.000 2.446 181 G HA2 -0.312 3.652 3.960 0.007 0.000 0.217 181 G HA3 -0.312 3.652 3.960 0.007 0.000 0.217 181 G C 1.730 176.587 174.900 -0.070 0.000 1.168 181 G CA 1.031 46.108 45.100 -0.039 0.000 0.771 181 G HN 0.423 nan 8.290 nan 0.000 0.551 182 R N -0.126 120.316 120.500 -0.096 0.000 2.073 182 R HA 0.062 4.406 4.340 0.007 0.000 0.234 182 R C 2.595 178.805 176.300 -0.150 0.000 1.134 182 R CA 1.111 57.140 56.100 -0.119 0.000 0.952 182 R CB -0.366 29.850 30.300 -0.140 0.000 0.850 182 R HN 0.379 nan 8.270 nan 0.000 0.433 183 L N 0.131 121.207 121.223 -0.245 0.000 2.093 183 L HA -0.104 4.240 4.340 0.007 0.000 0.208 183 L C 2.360 179.154 176.870 -0.126 0.000 1.085 183 L CA 1.186 55.887 54.840 -0.231 0.000 0.755 183 L CB -0.328 41.476 42.059 -0.425 0.000 0.904 183 L HN 0.230 nan 8.230 nan 0.000 0.435 184 S N 0.044 115.674 115.700 -0.116 0.000 2.442 184 S HA -0.095 4.379 4.470 0.007 0.000 0.236 184 S C 1.944 176.523 174.600 -0.035 0.000 1.007 184 S CA 1.037 59.200 58.200 -0.062 0.000 0.965 184 S CB -0.100 63.068 63.200 -0.053 0.000 0.773 184 S HN 0.488 nan 8.310 nan 0.000 0.504 185 A N 1.139 123.935 122.820 -0.040 0.000 2.178 185 A HA 0.166 4.490 4.320 0.007 0.000 0.211 185 A C 0.916 178.497 177.584 -0.004 0.000 1.157 185 A CA -0.111 51.914 52.037 -0.020 0.000 0.780 185 A CB -0.076 18.908 19.000 -0.026 0.000 0.828 185 A HN 0.346 nan 8.150 nan 0.000 0.476 186 R N 0.658 121.157 120.500 -0.001 0.000 2.502 186 R HA 0.096 4.440 4.340 0.007 0.000 0.292 186 R C -1.741 174.581 176.300 0.037 0.000 0.998 186 R CA -1.040 55.075 56.100 0.025 0.000 1.056 186 R CB 0.010 30.335 30.300 0.043 0.000 0.939 186 R HN 0.168 nan 8.270 nan 0.000 0.411 187 P HA -0.316 nan 4.420 nan 0.000 0.212 187 P C 0.510 177.845 177.300 0.058 0.000 1.128 187 P CA 1.682 64.807 63.100 0.042 0.000 0.961 187 P CB 0.153 31.877 31.700 0.039 0.000 0.782 188 K N -0.983 119.458 120.400 0.068 0.000 2.103 188 K HA -0.123 4.201 4.320 0.007 0.000 0.207 188 K C 2.233 178.906 176.600 0.122 0.000 1.048 188 K CA 1.064 57.404 56.287 0.089 0.000 0.930 188 K CB -0.792 31.755 32.500 0.077 0.000 0.716 188 K HN 0.140 nan 8.250 nan 0.000 0.444 189 L N 1.333 122.620 121.223 0.106 0.000 2.056 189 L HA -0.195 4.149 4.340 0.007 0.000 0.207 189 L C 2.592 179.528 176.870 0.110 0.000 1.078 189 L CA 1.401 56.318 54.840 0.128 0.000 0.749 189 L CB -0.230 41.892 42.059 0.105 0.000 0.901 189 L HN 0.197 nan 8.230 nan 0.000 0.433 190 K N -0.112 120.325 120.400 0.061 0.000 2.032 190 K HA -0.221 4.103 4.320 0.007 0.000 0.209 190 K C 2.000 178.619 176.600 0.032 0.000 1.048 190 K CA 1.532 57.835 56.287 0.026 0.000 0.927 190 K CB -0.106 32.405 32.500 0.019 0.000 0.712 190 K HN 0.355 nan 8.250 nan 0.000 0.441 191 A N 0.818 123.677 122.820 0.065 0.000 1.883 191 A HA -0.193 4.131 4.320 0.007 0.000 0.217 191 A C 2.027 179.661 177.584 0.084 0.000 1.186 191 A CA 1.573 53.651 52.037 0.068 0.000 0.624 191 A CB -0.886 18.165 19.000 0.085 0.000 0.822 191 A HN 0.543 nan 8.150 nan 0.000 0.444 192 F N 0.569 120.518 119.950 -0.002 0.000 2.102 192 F HA -0.122 4.409 4.527 0.006 0.000 0.298 192 F C 1.873 177.627 175.800 -0.076 0.000 1.105 192 F CA 1.718 59.722 58.000 0.008 0.000 1.239 192 F CB -0.308 38.715 39.000 0.039 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.199 120.872 121.223 -0.253 0.000 2.191 193 L HA -0.166 4.178 4.340 0.007 0.000 0.212 193 L C 2.559 179.269 176.870 -0.268 0.000 1.103 193 L CA 1.033 55.529 54.840 -0.573 0.000 0.769 193 L CB -0.954 40.877 42.059 -0.379 0.000 0.908 193 L HN 0.288 nan 8.230 nan 0.000 0.438 194 A N -0.628 122.114 122.820 -0.130 0.000 2.081 194 A HA 0.011 4.336 4.320 0.007 0.000 0.214 194 A C 1.431 178.993 177.584 -0.037 0.000 1.158 194 A CA 0.495 52.506 52.037 -0.043 0.000 0.724 194 A CB -0.238 18.750 19.000 -0.020 0.000 0.826 194 A HN 0.414 nan 8.150 nan 0.000 0.463 195 S N 0.004 115.651 115.700 -0.087 0.000 2.572 195 S HA 0.248 4.722 4.470 0.007 0.000 0.279 195 S C -1.581 172.988 174.600 -0.052 0.000 1.341 195 S CA -0.617 57.541 58.200 -0.071 0.000 1.043 195 S CB 0.725 63.869 63.200 -0.093 0.000 0.887 195 S HN 0.088 nan 8.310 nan 0.000 0.516 196 P HA -0.113 nan 4.420 nan 0.000 0.218 196 P C 1.351 178.638 177.300 -0.020 0.000 1.148 196 P CA 1.269 64.359 63.100 -0.017 0.000 0.822 196 P CB -0.004 31.690 31.700 -0.011 0.000 0.784 197 E N -1.750 118.435 120.200 -0.025 0.000 2.171 197 E HA -0.248 4.106 4.350 0.007 0.000 0.197 197 E C 1.717 178.321 176.600 0.007 0.000 0.997 197 E CA 1.088 57.493 56.400 0.008 0.000 0.810 197 E CB -0.314 29.410 29.700 0.039 0.000 0.738 197 E HN 0.280 nan 8.360 nan 0.000 0.467 198 Y N -0.585 119.558 120.300 -0.261 0.000 2.284 198 Y HA 0.012 4.566 4.550 0.006 0.000 0.293 198 Y C 2.012 177.838 175.900 -0.124 0.000 1.140 198 Y CA 0.773 58.713 58.100 -0.266 0.000 1.153 198 Y CB -0.127 37.957 38.460 -0.626 0.000 1.114 198 Y HN -0.147 nan 8.280 nan 0.000 0.521 199 V N 1.637 121.567 119.914 0.027 0.000 2.392 199 V HA -0.306 3.818 4.120 0.007 0.000 0.249 199 V C 1.183 177.226 176.094 -0.084 0.000 1.059 199 V CA 2.168 64.457 62.300 -0.019 0.000 1.051 199 V CB -0.693 31.159 31.823 0.049 0.000 0.658 199 V HN 0.468 nan 8.190 nan 0.000 0.455 200 N N -0.095 118.567 118.700 -0.063 0.000 2.370 200 N HA 0.133 4.878 4.740 0.007 0.000 0.198 200 N C -0.113 175.363 175.510 -0.058 0.000 1.156 200 N CA 0.155 53.176 53.050 -0.049 0.000 0.839 200 N CB 0.187 38.659 38.487 -0.025 0.000 0.989 200 N HN 0.281 nan 8.380 nan 0.000 0.468 201 L N 2.067 123.231 121.223 -0.099 0.000 2.309 201 L HA 0.470 4.814 4.340 0.007 0.000 0.282 201 L C -2.057 174.749 176.870 -0.106 0.000 1.036 201 L CA -2.304 52.488 54.840 -0.080 0.000 0.806 201 L CB 1.400 43.417 42.059 -0.069 0.000 1.220 201 L HN -0.059 nan 8.230 nan 0.000 0.429 202 P HA 0.238 nan 4.420 nan 0.000 0.277 202 P C 1.044 178.315 177.300 -0.048 0.000 1.240 202 P CA -0.248 62.815 63.100 -0.062 0.000 0.798 202 P CB 1.187 32.858 31.700 -0.048 0.000 0.979 203 I N 0.901 121.445 120.570 -0.043 0.000 2.179 203 I HA -0.223 3.952 4.170 0.007 0.000 0.242 203 I C 1.003 177.162 176.117 0.070 0.000 1.088 203 I CA 1.641 62.945 61.300 0.005 0.000 1.357 203 I CB -0.398 37.622 38.000 0.032 0.000 1.051 203 I HN 0.454 nan 8.210 nan 0.000 0.409 204 N N -0.796 117.922 118.700 0.030 0.000 2.619 204 N HA 0.362 5.106 4.740 0.007 0.000 0.294 204 N C 0.665 176.188 175.510 0.021 0.000 1.279 204 N CA -0.094 52.985 53.050 0.049 0.000 0.867 204 N CB 1.027 39.436 38.487 -0.129 0.000 1.329 204 N HN -0.018 nan 8.380 nan 0.000 0.557 205 G N -0.608 108.260 108.800 0.114 0.000 2.777 205 G HA2 -0.120 3.844 3.960 0.007 0.000 0.211 205 G HA3 -0.120 3.844 3.960 0.007 0.000 0.211 205 G C 0.503 175.405 174.900 0.004 0.000 1.149 205 G CA 0.146 45.270 45.100 0.040 0.000 0.785 205 G HN 0.676 nan 8.290 nan 0.000 0.536 206 N N -0.341 118.323 118.700 -0.060 0.000 2.238 206 N HA 0.212 4.956 4.740 0.007 0.000 0.222 206 N C 1.375 176.777 175.510 -0.181 0.000 1.133 206 N CA 0.087 53.067 53.050 -0.115 0.000 0.854 206 N CB 0.046 38.448 38.487 -0.142 0.000 1.041 206 N HN 0.269 nan 8.380 nan 0.000 0.510 207 G N 0.123 108.821 108.800 -0.169 0.000 2.168 207 G HA2 -0.323 3.642 3.960 0.007 0.000 0.263 207 G HA3 -0.323 3.642 3.960 0.007 0.000 0.263 207 G C -0.282 174.471 174.900 -0.245 0.000 0.977 207 G CA 0.486 45.483 45.100 -0.170 0.000 0.659 207 G HN 0.503 nan 8.290 nan 0.000 0.533 208 K N 0.233 120.426 120.400 -0.346 0.000 2.118 208 K HA 0.665 4.989 4.320 0.007 0.000 0.254 208 K C 0.435 176.832 176.600 -0.338 0.000 0.961 208 K CA -0.288 55.699 56.287 -0.501 0.000 0.876 208 K CB 1.358 33.389 32.500 -0.780 0.000 1.077 208 K HN 0.668 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.655 119.800 -0.242 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 209 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481