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 3bk5_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAEKGLEIAQ ERKARDEGWG DSIATXEXIL KNAQXESSTR LXRLKSLEVE DATA SEQUENCE GDGDKGLTIF DQPRDVTGTA FLNHSHTIGA DDQWLYLPAL KRVKRISSRN DATA SEQUENCE KSGPFXGSEF AYEDLSSFEI EKYRFNHLKD EKFNGQDVFV LEQIPTDKNS DATA SEQUENCE GYTKQVVWLD KAHYRPLKVE FYDRKGALLK TLTFANYKQY LDKYWRAHTX DATA SEQUENCE AXTNHQTGKS TELNTSDLRF QTGLEENDFN KNVLKR 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.549 175.510 0.066 0.000 1.280 -1 N CA 0.000 53.088 53.050 0.063 0.000 0.885 -1 N CB 0.000 38.508 38.487 0.035 0.000 1.341 0 A N 2.235 125.086 122.820 0.052 0.000 1.930 0 A HA -0.089 4.174 4.320 -0.094 0.000 0.217 0 A C 1.596 179.218 177.584 0.063 0.000 1.175 0 A CA 1.616 53.693 52.037 0.067 0.000 0.627 0 A CB -0.303 18.730 19.000 0.056 0.000 0.815 0 A HN 0.808 nan 8.150 nan 0.000 0.443 1 E N -0.404 119.815 120.200 0.032 0.000 2.023 1 E HA -0.241 4.053 4.350 -0.094 0.000 0.196 1 E C 2.126 178.712 176.600 -0.024 0.000 1.003 1 E CA 1.606 58.010 56.400 0.008 0.000 0.809 1 E CB -0.165 29.532 29.700 -0.005 0.000 0.755 1 E HN 0.646 nan 8.360 nan 0.000 0.449 2 K N 0.307 120.678 120.400 -0.048 0.000 2.026 2 K HA -0.147 4.117 4.320 -0.094 0.000 0.208 2 K C 2.225 178.736 176.600 -0.147 0.000 1.048 2 K CA 1.458 57.661 56.287 -0.139 0.000 0.929 2 K CB -0.378 31.986 32.500 -0.227 0.000 0.713 2 K HN 0.178 nan 8.250 nan 0.000 0.439 3 G N 1.731 110.514 108.800 -0.027 0.000 2.513 3 G HA2 -0.303 3.601 3.960 -0.094 0.000 0.219 3 G HA3 -0.303 3.601 3.960 -0.094 0.000 0.219 3 G C 1.388 176.239 174.900 -0.081 0.000 1.160 3 G CA 1.170 46.276 45.100 0.009 0.000 0.767 3 G HN 0.335 nan 8.290 nan 0.000 0.571 4 L N 0.465 121.675 121.223 -0.021 0.000 2.056 4 L HA 0.094 4.378 4.340 -0.094 0.000 0.207 4 L C 2.553 179.334 176.870 -0.148 0.000 1.078 4 L CA 2.372 57.166 54.840 -0.077 0.000 0.749 4 L CB -0.585 41.507 42.059 0.054 0.000 0.901 4 L HN 0.411 nan 8.230 nan 0.000 0.433 5 E N -0.260 119.867 120.200 -0.121 0.000 2.051 5 E HA -0.241 4.052 4.350 -0.094 0.000 0.192 5 E C 2.268 178.776 176.600 -0.154 0.000 0.991 5 E CA 1.848 58.174 56.400 -0.123 0.000 0.799 5 E CB -0.208 29.423 29.700 -0.115 0.000 0.748 5 E HN 0.612 nan 8.360 nan 0.000 0.449 6 I N 1.010 121.445 120.570 -0.225 0.000 2.151 6 I HA -0.315 3.799 4.170 -0.094 0.000 0.243 6 I C 2.595 178.642 176.117 -0.116 0.000 1.080 6 I CA 1.294 62.460 61.300 -0.223 0.000 1.339 6 I CB -0.338 37.344 38.000 -0.530 0.000 1.039 6 I HN 0.158 nan 8.210 nan 0.000 0.409 7 A N -0.062 122.603 122.820 -0.259 0.000 1.898 7 A HA -0.242 4.022 4.320 -0.094 0.000 0.216 7 A C 2.260 179.769 177.584 -0.125 0.000 1.181 7 A CA 1.463 53.319 52.037 -0.301 0.000 0.620 7 A CB -0.614 17.856 19.000 -0.883 0.000 0.819 7 A HN 0.464 nan 8.150 nan 0.000 0.442 8 Q N -0.889 118.828 119.800 -0.138 0.000 2.135 8 Q HA -0.235 4.049 4.340 -0.094 0.000 0.204 8 Q C 2.100 178.071 176.000 -0.047 0.000 0.981 8 Q CA 1.728 57.495 55.803 -0.060 0.000 0.856 8 Q CB -0.141 28.561 28.738 -0.061 0.000 0.902 8 Q HN 0.872 nan 8.270 nan 0.000 0.425 9 E N 0.927 121.070 120.200 -0.096 0.000 2.072 9 E HA -0.213 4.080 4.350 -0.094 0.000 0.191 9 E C 2.079 178.582 176.600 -0.162 0.000 0.985 9 E CA 0.678 56.959 56.400 -0.198 0.000 0.801 9 E CB 0.019 29.477 29.700 -0.404 0.000 0.750 9 E HN 0.157 nan 8.360 nan 0.000 0.452 10 R N 0.538 121.042 120.500 0.006 0.000 2.103 10 R HA -0.227 4.057 4.340 -0.094 0.000 0.242 10 R C 2.142 178.525 176.300 0.139 0.000 1.142 10 R CA 1.964 58.138 56.100 0.123 0.000 0.960 10 R CB -0.077 30.289 30.300 0.109 0.000 0.858 10 R HN -0.063 nan 8.270 nan 0.000 0.439 11 K N 0.168 120.667 120.400 0.165 0.000 2.076 11 K HA 0.053 4.317 4.320 -0.094 0.000 0.204 11 K C 1.803 178.507 176.600 0.173 0.000 1.051 11 K CA 1.512 57.941 56.287 0.236 0.000 0.949 11 K CB -0.304 32.334 32.500 0.230 0.000 0.726 11 K HN 0.262 nan 8.250 nan 0.000 0.443 12 A N 0.722 123.596 122.820 0.091 0.000 1.933 12 A HA -0.132 4.132 4.320 -0.094 0.000 0.218 12 A C 1.992 179.630 177.584 0.090 0.000 1.175 12 A CA 1.528 53.605 52.037 0.067 0.000 0.628 12 A CB -0.441 18.560 19.000 0.003 0.000 0.814 12 A HN 0.320 nan 8.150 nan 0.000 0.444 13 R N -0.971 119.571 120.500 0.070 0.000 2.316 13 R HA -0.055 4.228 4.340 -0.094 0.000 0.202 13 R C 0.304 176.743 176.300 0.232 0.000 1.029 13 R CA 1.094 57.253 56.100 0.099 0.000 1.018 13 R CB -0.078 30.255 30.300 0.055 0.000 0.888 13 R HN 0.460 nan 8.270 nan 0.000 0.471 14 D N 0.271 120.866 120.400 0.326 0.000 2.670 14 D HA 0.059 4.643 4.640 -0.094 0.000 0.255 14 D C -0.939 175.745 176.300 0.640 0.000 1.286 14 D CA -0.089 54.228 54.000 0.529 0.000 0.830 14 D CB 0.357 41.418 40.800 0.435 0.000 1.065 14 D HN -0.081 nan 8.370 nan 0.000 0.486 15 E N -1.267 119.235 120.200 0.504 0.000 2.191 15 E HA 0.602 4.895 4.350 -0.094 0.000 0.278 15 E C 0.890 177.696 176.600 0.342 0.000 0.972 15 E CA 0.096 56.684 56.400 0.313 0.000 0.804 15 E CB 1.419 31.223 29.700 0.174 0.000 1.110 15 E HN 0.113 nan 8.360 nan 0.000 0.394 16 G N 3.279 112.085 108.800 0.011 0.000 2.184 16 G HA2 -0.190 3.714 3.960 -0.094 0.000 0.206 16 G HA3 -0.190 3.714 3.960 -0.094 0.000 0.206 16 G C 0.842 175.673 174.900 -0.116 0.000 0.995 16 G CA 0.212 45.314 45.100 0.003 0.000 0.651 16 G HN 0.609 nan 8.290 nan 0.000 0.511 17 W N 0.688 121.711 121.300 -0.462 0.000 2.465 17 W HA 0.245 4.849 4.660 -0.095 0.000 0.268 17 W C 1.653 178.098 176.519 -0.123 0.000 1.242 17 W CA 1.187 58.149 57.345 -0.639 0.000 1.248 17 W CB -1.199 27.708 29.460 -0.922 0.000 1.118 17 W HN 1.491 nan 8.180 nan 0.000 0.587 18 G N 2.226 110.696 108.800 -0.550 0.000 5.155 18 G HA2 -0.402 3.502 3.960 -0.094 0.000 0.239 18 G HA3 -0.402 3.502 3.960 -0.094 0.000 0.239 18 G C -0.278 174.443 174.900 -0.298 0.000 1.409 18 G CA 1.457 46.340 45.100 -0.361 0.000 0.927 18 G HN 0.655 nan 8.290 nan 0.000 0.710 19 D N -1.141 119.341 120.400 0.137 0.000 2.639 19 D HA 0.673 5.257 4.640 -0.094 0.000 0.271 19 D C -0.367 176.055 176.300 0.202 0.000 1.254 19 D CA 0.566 54.715 54.000 0.248 0.000 0.810 19 D CB 1.362 42.230 40.800 0.113 0.000 1.351 19 D HN 1.372 nan 8.370 nan 0.000 0.427 20 S N -0.580 115.119 115.700 -0.002 0.000 2.547 20 S HA 0.690 5.104 4.470 -0.094 0.000 0.270 20 S C -1.427 173.029 174.600 -0.240 0.000 1.150 20 S CA -1.024 56.918 58.200 -0.431 0.000 0.850 20 S CB 0.820 63.331 63.200 -1.149 0.000 1.118 20 S HN 0.605 nan 8.310 nan 0.000 0.461 21 I N 1.542 121.954 120.570 -0.262 0.000 2.439 21 I HA 0.648 4.762 4.170 -0.094 0.000 0.285 21 I C -0.113 175.890 176.117 -0.191 0.000 1.021 21 I CA -0.842 60.363 61.300 -0.159 0.000 1.091 21 I CB 1.745 39.693 38.000 -0.087 0.000 1.242 21 I HN 0.939 nan 8.210 nan 0.000 0.439 22 A N 4.809 127.520 122.820 -0.182 0.000 2.304 22 A HA 0.808 5.071 4.320 -0.094 0.000 0.323 22 A C 0.007 177.521 177.584 -0.117 0.000 1.195 22 A CA -0.341 51.593 52.037 -0.173 0.000 0.826 22 A CB 0.919 19.790 19.000 -0.216 0.000 1.184 22 A HN 0.642 nan 8.150 nan 0.000 0.496 28 L N 6.425 127.662 121.223 0.024 0.000 2.287 28 L HA 0.461 4.745 4.340 -0.094 0.000 0.287 28 L C 0.002 176.867 176.870 -0.008 0.000 1.022 28 L CA -0.196 54.649 54.840 0.008 0.000 0.814 28 L CB 1.220 43.273 42.059 -0.009 0.000 1.217 28 L HN 0.377 nan 8.230 nan 0.000 0.420 29 K N 3.325 123.715 120.400 -0.016 0.000 2.423 29 K HA 0.277 4.541 4.320 -0.094 0.000 0.234 29 K C 0.005 176.584 176.600 -0.035 0.000 1.051 29 K CA -0.175 56.098 56.287 -0.023 0.000 1.021 29 K CB 0.338 32.825 32.500 -0.022 0.000 1.474 29 K HN 0.560 nan 8.250 nan 0.000 0.474 30 N N 0.676 119.355 118.700 -0.035 0.000 2.194 30 N HA 0.161 4.844 4.740 -0.094 0.000 0.231 30 N C -0.321 175.166 175.510 -0.038 0.000 1.247 30 N CA -0.322 52.702 53.050 -0.042 0.000 0.884 30 N CB 0.950 39.408 38.487 -0.048 0.000 1.146 30 N HN 0.291 nan 8.380 nan 0.000 0.516 31 A N -0.069 122.732 122.820 -0.032 0.000 3.065 31 A HA 0.685 4.949 4.320 -0.094 0.000 0.293 31 A C -1.265 176.305 177.584 -0.023 0.000 1.213 31 A CA -0.558 51.463 52.037 -0.028 0.000 0.667 31 A CB 0.853 19.837 19.000 -0.027 0.000 1.412 31 A HN 0.100 nan 8.150 nan 0.000 0.601 35 S N 0.196 115.889 115.700 -0.012 0.000 2.536 35 S HA 0.661 5.075 4.470 -0.094 0.000 0.271 35 S C -1.413 173.182 174.600 -0.008 0.000 1.134 35 S CA 0.237 58.432 58.200 -0.009 0.000 0.897 35 S CB 1.440 64.638 63.200 -0.005 0.000 1.094 35 S HN 0.352 nan 8.310 nan 0.000 0.473 36 S N 2.137 117.833 115.700 -0.007 0.000 2.540 36 S HA 0.767 5.180 4.470 -0.094 0.000 0.275 36 S C -1.089 173.515 174.600 0.007 0.000 1.123 36 S CA -0.622 57.575 58.200 -0.005 0.000 0.907 36 S CB 1.727 64.916 63.200 -0.018 0.000 1.081 36 S HN 0.586 nan 8.310 nan 0.000 0.476 37 T N 2.752 117.315 114.554 0.015 0.000 2.824 37 T HA 0.614 4.908 4.350 -0.094 0.000 0.282 37 T C -0.539 174.190 174.700 0.049 0.000 0.993 37 T CA -0.674 61.445 62.100 0.032 0.000 0.967 37 T CB 1.028 69.913 68.868 0.028 0.000 0.960 37 T HN 0.663 nan 8.240 nan 0.000 0.441 38 R N 1.862 122.413 120.500 0.085 0.000 2.740 38 R HA 0.722 5.006 4.340 -0.094 0.000 0.282 38 R C -1.126 175.258 176.300 0.139 0.000 0.969 38 R CA -0.937 55.251 56.100 0.146 0.000 0.918 38 R CB 1.316 31.766 30.300 0.251 0.000 1.175 38 R HN 0.247 nan 8.270 nan 0.000 0.464 42 L N 2.200 123.353 121.223 -0.117 0.000 2.343 42 L HA 0.515 4.799 4.340 -0.094 0.000 0.278 42 L C -1.198 175.646 176.870 -0.044 0.000 0.996 42 L CA -0.225 54.567 54.840 -0.079 0.000 0.831 42 L CB 1.373 43.369 42.059 -0.105 0.000 1.232 42 L HN 0.458 nan 8.230 nan 0.000 0.413 43 K N 3.671 124.091 120.400 0.034 0.000 2.185 43 K HA 0.706 4.969 4.320 -0.094 0.000 0.269 43 K C -0.725 176.060 176.600 0.309 0.000 0.987 43 K CA -0.554 55.806 56.287 0.122 0.000 0.865 43 K CB 1.589 34.126 32.500 0.062 0.000 1.090 43 K HN 0.602 nan 8.250 nan 0.000 0.450 44 S N 2.144 117.989 115.700 0.242 0.000 2.526 44 S HA 0.567 4.981 4.470 -0.094 0.000 0.293 44 S C -1.494 173.230 174.600 0.207 0.000 1.092 44 S CA -0.814 57.503 58.200 0.195 0.000 0.980 44 S CB 1.355 64.607 63.200 0.088 0.000 1.048 44 S HN 0.440 nan 8.310 nan 0.000 0.483 45 L N 2.167 123.340 121.223 -0.084 0.000 2.438 45 L HA 0.533 4.817 4.340 -0.094 0.000 0.270 45 L C -0.585 176.061 176.870 -0.373 0.000 0.972 45 L CA -0.255 54.410 54.840 -0.292 0.000 0.831 45 L CB 1.839 43.468 42.059 -0.716 0.000 1.273 45 L HN 0.753 nan 8.230 nan 0.000 0.405 46 E N 3.138 122.935 120.200 -0.672 0.000 2.313 46 E HA 0.529 4.823 4.350 -0.094 0.000 0.276 46 E C -1.479 174.870 176.600 -0.418 0.000 1.031 46 E CA -0.527 55.443 56.400 -0.717 0.000 0.857 46 E CB 1.229 30.188 29.700 -1.236 0.000 1.040 46 E HN 0.537 nan 8.360 nan 0.000 0.408 47 V N 4.733 124.474 119.914 -0.289 0.000 2.448 47 V HA 0.131 4.195 4.120 -0.094 0.000 0.295 47 V C -0.250 175.756 176.094 -0.147 0.000 1.025 47 V CA -0.956 61.219 62.300 -0.207 0.000 0.859 47 V CB 1.620 33.333 31.823 -0.184 0.000 0.988 47 V HN 0.701 nan 8.190 nan 0.000 0.431 48 E N 3.270 123.396 120.200 -0.124 0.000 2.498 48 E HA 0.157 4.451 4.350 -0.094 0.000 0.252 48 E C 1.293 177.861 176.600 -0.054 0.000 1.025 48 E CA 1.179 57.529 56.400 -0.084 0.000 0.938 48 E CB 0.472 30.132 29.700 -0.067 0.000 0.947 48 E HN 1.134 nan 8.360 nan 0.000 0.478 49 G N 3.321 112.097 108.800 -0.039 0.000 2.160 49 G HA2 -0.258 3.646 3.960 -0.094 0.000 0.251 49 G HA3 -0.258 3.646 3.960 -0.094 0.000 0.251 49 G C 0.135 175.035 174.900 0.000 0.000 1.008 49 G CA 0.590 45.681 45.100 -0.015 0.000 0.724 49 G HN 0.547 nan 8.290 nan 0.000 0.514 50 D N -1.597 118.795 120.400 -0.013 0.000 2.664 50 D HA 0.616 5.200 4.640 -0.094 0.000 0.292 50 D C 1.023 177.314 176.300 -0.015 0.000 1.214 50 D CA 0.560 54.565 54.000 0.009 0.000 0.932 50 D CB 0.729 41.547 40.800 0.030 0.000 1.420 50 D HN 0.476 nan 8.370 nan 0.000 0.471 51 G N -0.139 108.650 108.800 -0.018 0.000 2.684 51 G HA2 0.263 4.166 3.960 -0.094 0.000 0.255 51 G HA3 0.263 4.166 3.960 -0.094 0.000 0.255 51 G C -0.275 174.593 174.900 -0.053 0.000 1.219 51 G CA -0.236 44.853 45.100 -0.017 0.000 0.901 51 G HN 0.364 nan 8.290 nan 0.000 0.548 52 D N -0.265 120.139 120.400 0.006 0.000 2.339 52 D HA 0.287 4.871 4.640 -0.094 0.000 0.245 52 D C 0.334 176.581 176.300 -0.089 0.000 1.115 52 D CA 0.359 54.351 54.000 -0.013 0.000 0.917 52 D CB 1.062 41.957 40.800 0.158 0.000 1.192 52 D HN 0.204 nan 8.370 nan 0.000 0.428 53 K N 0.063 120.323 120.400 -0.233 0.000 2.123 53 K HA 0.709 4.973 4.320 -0.094 0.000 0.259 53 K C 0.031 176.513 176.600 -0.196 0.000 0.960 53 K CA -0.946 55.180 56.287 -0.267 0.000 0.872 53 K CB 2.005 34.108 32.500 -0.661 0.000 1.079 53 K HN 0.458 nan 8.250 nan 0.000 0.440 54 G N 1.583 110.448 108.800 0.107 0.000 2.701 54 G HA2 0.523 4.426 3.960 -0.094 0.000 0.300 54 G HA3 0.523 4.426 3.960 -0.094 0.000 0.300 54 G C -2.035 173.082 174.900 0.363 0.000 1.410 54 G CA -0.506 44.744 45.100 0.250 0.000 1.014 54 G HN 0.356 nan 8.290 nan 0.000 0.509 55 L N 1.709 123.169 121.223 0.394 0.000 2.372 55 L HA 0.726 5.010 4.340 -0.094 0.000 0.274 55 L C -0.213 176.722 176.870 0.109 0.000 0.988 55 L CA -0.366 54.586 54.840 0.187 0.000 0.833 55 L CB 1.875 43.933 42.059 -0.002 0.000 1.236 55 L HN 0.408 nan 8.230 nan 0.000 0.410 56 T N 6.490 121.131 114.554 0.145 0.000 2.795 56 T HA 0.677 4.971 4.350 -0.094 0.000 0.282 56 T C -0.174 174.575 174.700 0.082 0.000 0.980 56 T CA -0.042 62.097 62.100 0.064 0.000 1.012 56 T CB 0.827 69.763 68.868 0.113 0.000 0.936 56 T HN 0.450 nan 8.240 nan 0.000 0.457 57 I N 2.973 123.513 120.570 -0.050 0.000 2.466 57 I HA 0.409 4.522 4.170 -0.094 0.000 0.289 57 I C -0.800 175.273 176.117 -0.074 0.000 1.026 57 I CA -0.852 60.475 61.300 0.044 0.000 1.078 57 I CB 1.557 39.583 38.000 0.044 0.000 1.249 57 I HN 0.514 nan 8.210 nan 0.000 0.429 58 F N 4.361 124.378 119.950 0.112 0.000 2.396 58 F HA 0.238 4.708 4.527 -0.095 0.000 0.343 58 F C 1.202 177.034 175.800 0.053 0.000 1.104 58 F CA 0.104 58.149 58.000 0.075 0.000 1.161 58 F CB 0.887 39.926 39.000 0.064 0.000 1.146 58 F HN 0.496 nan 8.300 nan 0.000 0.522 59 D N 0.228 120.735 120.400 0.179 0.000 2.470 59 D HA 0.066 4.650 4.640 -0.094 0.000 0.238 59 D C 0.296 176.659 176.300 0.105 0.000 1.054 59 D CA 0.770 54.836 54.000 0.110 0.000 0.896 59 D CB 0.581 41.413 40.800 0.054 0.000 1.118 59 D HN 0.376 nan 8.370 nan 0.000 0.497 60 Q N 0.087 119.963 119.800 0.127 0.000 2.435 60 Q HA 0.347 4.631 4.340 -0.094 0.000 0.282 60 Q C -2.591 173.469 176.000 0.100 0.000 1.020 60 Q CA -1.544 54.312 55.803 0.088 0.000 0.820 60 Q CB 3.362 32.138 28.738 0.062 0.000 1.436 60 Q HN -0.020 nan 8.270 nan 0.000 0.395 61 P HA 0.301 nan 4.420 nan 0.000 0.312 61 P C 0.278 177.591 177.300 0.021 0.000 1.308 61 P CA -0.231 62.888 63.100 0.030 0.000 0.743 61 P CB 1.186 32.894 31.700 0.013 0.000 1.364 62 R N -0.200 120.306 120.500 0.010 0.000 2.127 62 R HA -0.149 4.135 4.340 -0.094 0.000 0.238 62 R C 1.621 177.915 176.300 -0.010 0.000 1.134 62 R CA 2.071 58.174 56.100 0.005 0.000 0.975 62 R CB -0.816 29.484 30.300 -0.000 0.000 0.865 62 R HN 0.593 nan 8.270 nan 0.000 0.447 63 D N -0.150 120.234 120.400 -0.027 0.000 2.371 63 D HA -0.093 4.491 4.640 -0.094 0.000 0.221 63 D C 1.399 177.651 176.300 -0.080 0.000 0.986 63 D CA 0.805 54.774 54.000 -0.053 0.000 0.899 63 D CB 0.096 40.859 40.800 -0.062 0.000 0.902 63 D HN 0.293 nan 8.370 nan 0.000 0.530 64 V N -4.473 115.402 119.914 -0.065 0.000 3.451 64 V HA 0.275 4.339 4.120 -0.094 0.000 0.288 64 V C 0.564 176.674 176.094 0.027 0.000 1.502 64 V CA -0.339 61.903 62.300 -0.097 0.000 1.026 64 V CB -0.445 31.241 31.823 -0.230 0.000 0.840 64 V HN -0.084 nan 8.190 nan 0.000 0.437 65 T N 2.748 117.334 114.554 0.053 0.000 2.905 65 T HA 0.403 4.697 4.350 -0.094 0.000 0.299 65 T C 1.460 176.224 174.700 0.106 0.000 1.024 65 T CA 1.698 63.855 62.100 0.096 0.000 1.151 65 T CB 0.315 69.221 68.868 0.063 0.000 0.987 65 T HN 1.434 nan 8.240 nan 0.000 0.535 66 G N 3.319 112.215 108.800 0.160 0.000 2.253 66 G HA2 -0.291 3.613 3.960 -0.094 0.000 0.251 66 G HA3 -0.291 3.613 3.960 -0.094 0.000 0.251 66 G C 0.465 175.522 174.900 0.263 0.000 0.998 66 G CA 0.160 45.377 45.100 0.195 0.000 0.621 66 G HN 0.839 nan 8.290 nan 0.000 0.524 67 T N 1.642 116.323 114.554 0.212 0.000 2.928 67 T HA 0.544 4.838 4.350 -0.094 0.000 0.305 67 T C 0.416 175.396 174.700 0.466 0.000 1.035 67 T CA 1.073 63.310 62.100 0.227 0.000 1.145 67 T CB 1.339 70.238 68.868 0.052 0.000 0.963 67 T HN 1.580 nan 8.240 nan 0.000 0.545 68 A N 2.875 125.998 122.820 0.506 0.000 2.515 68 A HA 0.763 5.027 4.320 -0.094 0.000 0.298 68 A C -1.530 176.412 177.584 0.597 0.000 1.059 68 A CA -0.710 51.638 52.037 0.517 0.000 0.698 68 A CB 1.376 20.598 19.000 0.369 0.000 1.289 68 A HN 0.703 nan 8.150 nan 0.000 0.404 69 F N 2.106 122.299 119.950 0.405 0.000 2.507 69 F HA 0.690 5.160 4.527 -0.094 0.000 0.328 69 F C -1.369 174.606 175.800 0.293 0.000 1.136 69 F CA -1.226 57.018 58.000 0.406 0.000 0.930 69 F CB 1.796 41.093 39.000 0.496 0.000 1.166 69 F HN 0.516 nan 8.300 nan 0.000 0.436 70 L N 7.352 128.328 121.223 -0.411 0.000 2.341 70 L HA 0.535 4.818 4.340 -0.094 0.000 0.278 70 L C -1.416 175.199 176.870 -0.425 0.000 1.005 70 L CA -0.269 54.439 54.840 -0.220 0.000 0.818 70 L CB 1.472 43.551 42.059 0.034 0.000 1.259 70 L HN 0.716 nan 8.230 nan 0.000 0.418 71 N N 3.430 122.025 118.700 -0.175 0.000 2.352 71 N HA 0.342 5.026 4.740 -0.094 0.000 0.291 71 N C -1.584 174.031 175.510 0.174 0.000 1.040 71 N CA -0.469 52.514 53.050 -0.111 0.000 0.864 71 N CB 1.085 39.556 38.487 -0.027 0.000 1.440 71 N HN 0.830 nan 8.380 nan 0.000 0.483 72 H N 1.368 120.431 119.070 -0.012 0.000 2.638 72 H HA 0.242 4.741 4.556 -0.094 0.000 0.303 72 H C -0.264 174.853 175.328 -0.350 0.000 1.034 72 H CA -0.722 55.252 56.048 -0.124 0.000 1.225 72 H CB 1.275 31.027 29.762 -0.017 0.000 1.394 72 H HN 0.354 nan 8.280 nan 0.000 0.477 73 S N 3.296 118.897 115.700 -0.166 0.000 2.549 73 S HA 0.094 4.508 4.470 -0.094 0.000 0.279 73 S C -0.028 174.328 174.600 -0.408 0.000 1.321 73 S CA -0.428 57.661 58.200 -0.185 0.000 1.054 73 S CB 0.281 63.468 63.200 -0.021 0.000 0.899 73 S HN 0.532 nan 8.310 nan 0.000 0.497 74 H N 1.320 120.416 119.070 0.044 0.000 2.529 74 H HA 0.261 4.761 4.556 -0.094 0.000 0.348 74 H C 1.306 176.638 175.328 0.008 0.000 1.152 74 H CA -0.377 55.684 56.048 0.023 0.000 1.202 74 H CB 1.526 31.298 29.762 0.016 0.000 1.562 74 H HN 0.723 nan 8.280 nan 0.000 0.515 75 T N -0.163 114.463 114.554 0.120 0.000 2.812 75 T HA 0.006 4.300 4.350 -0.094 0.000 0.264 75 T C 0.912 175.634 174.700 0.037 0.000 1.042 75 T CA 0.694 62.825 62.100 0.052 0.000 1.140 75 T CB 0.068 68.959 68.868 0.039 0.000 0.870 75 T HN 0.196 nan 8.240 nan 0.000 0.445 76 I N 1.474 122.074 120.570 0.050 0.000 2.404 76 I HA 0.628 4.741 4.170 -0.094 0.000 0.293 76 I C 0.812 176.937 176.117 0.013 0.000 0.992 76 I CA 0.471 61.781 61.300 0.017 0.000 1.149 76 I CB 1.001 39.003 38.000 0.003 0.000 1.315 76 I HN 0.786 nan 8.210 nan 0.000 0.446 77 G N 4.578 113.376 108.800 -0.004 0.000 2.741 77 G HA2 0.136 4.040 3.960 -0.094 0.000 0.222 77 G HA3 0.136 4.040 3.960 -0.094 0.000 0.222 77 G C -0.308 174.604 174.900 0.021 0.000 1.364 77 G CA -0.465 44.629 45.100 -0.011 0.000 0.866 77 G HN 1.140 nan 8.290 nan 0.000 0.555 78 A N 0.208 123.033 122.820 0.008 0.000 2.477 78 A HA 0.521 4.785 4.320 -0.094 0.000 0.246 78 A C 0.558 178.213 177.584 0.118 0.000 1.078 78 A CA 0.511 52.563 52.037 0.025 0.000 0.770 78 A CB 0.049 19.037 19.000 -0.020 0.000 1.011 78 A HN 0.710 nan 8.150 nan 0.000 0.494 79 D N 1.434 121.889 120.400 0.092 0.000 2.400 79 D HA 0.123 4.707 4.640 -0.094 0.000 0.238 79 D C -0.492 175.806 176.300 -0.002 0.000 1.157 79 D CA 0.479 54.533 54.000 0.089 0.000 0.889 79 D CB 0.556 41.366 40.800 0.017 0.000 1.199 79 D HN 0.437 nan 8.370 nan 0.000 0.436 80 D N 1.666 122.028 120.400 -0.063 0.000 2.249 80 D HA 0.198 4.782 4.640 -0.094 0.000 0.246 80 D C -0.005 175.846 176.300 -0.749 0.000 1.114 80 D CA -0.055 53.652 54.000 -0.488 0.000 0.854 80 D CB 1.198 41.740 40.800 -0.431 0.000 1.132 80 D HN 0.202 nan 8.370 nan 0.000 0.461 81 Q N 1.696 120.941 119.800 -0.924 0.000 2.331 81 Q HA 0.458 4.742 4.340 -0.094 0.000 0.272 81 Q C -0.878 174.696 176.000 -0.711 0.000 1.062 81 Q CA -0.867 54.553 55.803 -0.638 0.000 0.806 81 Q CB 2.860 31.497 28.738 -0.167 0.000 1.312 81 Q HN 0.421 nan 8.270 nan 0.000 0.431 82 W N 2.534 123.709 121.300 -0.209 0.000 3.022 82 W HA 0.501 5.106 4.660 -0.092 0.000 0.335 82 W C -1.160 175.425 176.519 0.111 0.000 1.133 82 W CA -0.709 56.607 57.345 -0.047 0.000 1.219 82 W CB 1.816 31.229 29.460 -0.078 0.000 1.409 82 W HN 0.438 nan 8.180 nan 0.000 0.507 83 L N 3.357 124.867 121.223 0.479 0.000 2.333 83 L HA 0.468 4.752 4.340 -0.094 0.000 0.280 83 L C -1.259 175.860 176.870 0.415 0.000 1.004 83 L CA -0.636 54.528 54.840 0.540 0.000 0.820 83 L CB 1.271 43.636 42.059 0.510 0.000 1.247 83 L HN 0.284 nan 8.230 nan 0.000 0.416 84 Y N 5.646 126.102 120.300 0.260 0.000 2.328 84 Y HA 0.642 5.136 4.550 -0.094 0.000 0.337 84 Y C -1.371 174.614 175.900 0.142 0.000 1.008 84 Y CA -0.869 57.329 58.100 0.163 0.000 1.129 84 Y CB 1.016 39.550 38.460 0.123 0.000 1.185 84 Y HN 0.523 nan 8.280 nan 0.000 0.476 85 L N 9.654 130.569 121.223 -0.514 0.000 2.316 85 L HA 0.387 4.671 4.340 -0.094 0.000 0.280 85 L C -1.777 174.634 176.870 -0.766 0.000 1.006 85 L CA -1.870 52.688 54.840 -0.470 0.000 0.836 85 L CB 2.050 43.990 42.059 -0.198 0.000 1.221 85 L HN 0.546 nan 8.230 nan 0.000 0.418 86 P HA -0.047 nan 4.420 nan 0.000 0.236 86 P C 1.248 178.433 177.300 -0.193 0.000 1.177 86 P CA 0.474 63.288 63.100 -0.477 0.000 0.773 86 P CB 0.435 32.056 31.700 -0.132 0.000 0.878 87 A N 0.540 123.262 122.820 -0.163 0.000 1.883 87 A HA -0.123 4.141 4.320 -0.094 0.000 0.217 87 A C 2.036 179.583 177.584 -0.062 0.000 1.186 87 A CA 1.528 53.514 52.037 -0.086 0.000 0.624 87 A CB -1.420 17.532 19.000 -0.079 0.000 0.822 87 A HN 0.223 nan 8.150 nan 0.000 0.444 88 L N -1.822 119.354 121.223 -0.078 0.000 2.728 88 L HA 0.172 4.456 4.340 -0.094 0.000 0.238 88 L C -0.086 176.777 176.870 -0.011 0.000 1.143 88 L CA -0.146 54.673 54.840 -0.035 0.000 0.937 88 L CB 0.146 42.188 42.059 -0.028 0.000 1.225 88 L HN 0.295 nan 8.230 nan 0.000 0.507 89 K N 1.169 121.545 120.400 -0.040 0.000 3.156 89 K HA -0.179 4.085 4.320 -0.094 0.000 0.266 89 K C -0.457 176.251 176.600 0.181 0.000 0.966 89 K CA 0.492 56.844 56.287 0.108 0.000 0.719 89 K CB -1.177 31.438 32.500 0.191 0.000 1.333 89 K HN 0.226 nan 8.250 nan 0.000 0.468 90 R N 0.572 121.104 120.500 0.054 0.000 2.445 90 R HA 0.359 4.642 4.340 -0.094 0.000 0.308 90 R C -0.161 176.252 176.300 0.187 0.000 0.961 90 R CA -0.839 55.326 56.100 0.109 0.000 0.862 90 R CB 1.649 31.978 30.300 0.048 0.000 1.144 90 R HN -0.063 nan 8.270 nan 0.000 0.447 91 V N 3.886 123.944 119.914 0.240 0.000 2.432 91 V HA 0.265 4.329 4.120 -0.094 0.000 0.275 91 V C 0.291 176.519 176.094 0.224 0.000 1.043 91 V CA -0.450 62.013 62.300 0.271 0.000 0.925 91 V CB 1.219 33.150 31.823 0.180 0.000 0.985 91 V HN 0.520 nan 8.190 nan 0.000 0.466 92 K N 3.925 124.470 120.400 0.242 0.000 2.274 92 K HA 0.490 4.754 4.320 -0.094 0.000 0.262 92 K C -0.111 176.625 176.600 0.226 0.000 0.961 92 K CA -0.718 55.686 56.287 0.194 0.000 0.833 92 K CB 1.791 34.364 32.500 0.121 0.000 1.102 92 K HN 0.571 nan 8.250 nan 0.000 0.436 93 R N 3.390 123.993 120.500 0.171 0.000 2.491 93 R HA 0.126 4.410 4.340 -0.094 0.000 0.283 93 R C -0.365 175.853 176.300 -0.137 0.000 1.072 93 R CA -0.268 55.791 56.100 -0.068 0.000 1.048 93 R CB 0.423 30.672 30.300 -0.084 0.000 0.983 93 R HN 0.451 nan 8.270 nan 0.000 0.450 94 I N 3.490 123.907 120.570 -0.255 0.000 2.304 94 I HA 0.051 4.165 4.170 -0.094 0.000 0.291 94 I C 0.577 176.546 176.117 -0.246 0.000 1.018 94 I CA 0.094 61.228 61.300 -0.277 0.000 1.260 94 I CB 0.892 38.618 38.000 -0.457 0.000 1.390 94 I HN 0.613 nan 8.210 nan 0.000 0.475 95 S N 3.925 119.523 115.700 -0.170 0.000 2.560 95 S HA 0.014 4.428 4.470 -0.094 0.000 0.284 95 S C 1.459 175.995 174.600 -0.108 0.000 1.327 95 S CA 0.000 58.126 58.200 -0.124 0.000 1.055 95 S CB 0.668 63.821 63.200 -0.078 0.000 0.868 95 S HN 0.692 nan 8.310 nan 0.000 0.506 96 S N 3.204 118.850 115.700 -0.089 0.000 2.423 96 S HA -0.131 4.283 4.470 -0.094 0.000 0.231 96 S C 2.006 176.585 174.600 -0.035 0.000 1.014 96 S CA 1.484 59.650 58.200 -0.057 0.000 0.965 96 S CB -0.402 62.769 63.200 -0.048 0.000 0.785 96 S HN 0.835 nan 8.310 nan 0.000 0.495 97 R N 0.726 121.204 120.500 -0.036 0.000 2.193 97 R HA 0.054 4.338 4.340 -0.094 0.000 0.229 97 R C 0.840 177.131 176.300 -0.016 0.000 1.110 97 R CA 1.724 57.809 56.100 -0.024 0.000 0.988 97 R CB -0.376 29.910 30.300 -0.023 0.000 0.871 97 R HN 0.264 nan 8.270 nan 0.000 0.458 98 N N 1.251 119.939 118.700 -0.019 0.000 2.230 98 N HA -0.025 4.658 4.740 -0.094 0.000 0.202 98 N C 0.545 176.088 175.510 0.054 0.000 1.119 98 N CA 0.463 53.516 53.050 0.006 0.000 0.851 98 N CB 0.596 39.074 38.487 -0.016 0.000 0.990 98 N HN 0.510 nan 8.380 nan 0.000 0.497 99 K N 0.510 120.935 120.400 0.042 0.000 2.281 99 K HA -0.079 4.185 4.320 -0.094 0.000 0.203 99 K C 1.373 178.062 176.600 0.147 0.000 1.046 99 K CA 1.464 57.819 56.287 0.115 0.000 0.938 99 K CB -0.150 32.394 32.500 0.074 0.000 0.737 99 K HN 0.048 nan 8.250 nan 0.000 0.458 100 S N 0.243 115.977 115.700 0.057 0.000 2.527 100 S HA 0.091 4.505 4.470 -0.094 0.000 0.222 100 S C 1.139 175.755 174.600 0.027 0.000 0.985 100 S CA -0.189 57.996 58.200 -0.024 0.000 0.921 100 S CB -0.228 62.909 63.200 -0.106 0.000 0.772 100 S HN 0.427 nan 8.310 nan 0.000 0.529 101 G N 3.023 111.900 108.800 0.128 0.000 2.569 101 G HA2 0.464 4.368 3.960 -0.094 0.000 0.249 101 G HA3 0.464 4.368 3.960 -0.094 0.000 0.249 101 G C -2.716 172.208 174.900 0.041 0.000 1.216 101 G CA -1.431 43.742 45.100 0.122 0.000 0.845 101 G HN 0.245 nan 8.290 nan 0.000 0.568 102 P HA 0.178 nan 4.420 nan 0.000 0.275 102 P C -0.644 176.454 177.300 -0.337 0.000 1.227 102 P CA -0.326 62.694 63.100 -0.134 0.000 0.781 102 P CB 1.056 32.698 31.700 -0.096 0.000 0.906 106 S N -0.635 115.008 115.700 -0.095 0.000 2.719 106 S HA 0.611 5.025 4.470 -0.094 0.000 0.285 106 S C 0.507 175.095 174.600 -0.021 0.000 1.137 106 S CA -0.391 57.810 58.200 0.002 0.000 1.012 106 S CB 1.870 65.162 63.200 0.154 0.000 1.134 106 S HN -0.134 nan 8.310 nan 0.000 0.544 107 E N -0.239 119.927 120.200 -0.056 0.000 2.465 107 E HA 0.285 4.579 4.350 -0.094 0.000 0.191 107 E C -0.952 175.423 176.600 -0.375 0.000 1.053 107 E CA -0.004 56.256 56.400 -0.234 0.000 0.869 107 E CB -0.283 29.218 29.700 -0.333 0.000 0.977 107 E HN 0.561 nan 8.360 nan 0.000 0.483 108 F N 0.892 120.793 119.950 -0.081 0.000 2.411 108 F HA 0.420 4.892 4.527 -0.092 0.000 0.350 108 F C 0.933 176.689 175.800 -0.074 0.000 1.114 108 F CA -0.843 57.112 58.000 -0.075 0.000 1.135 108 F CB 0.991 39.971 39.000 -0.033 0.000 1.120 108 F HN -0.195 nan 8.300 nan 0.000 0.495 109 A N 3.071 125.937 122.820 0.078 0.000 2.272 109 A HA 0.275 4.539 4.320 -0.094 0.000 0.275 109 A C 0.433 178.037 177.584 0.033 0.000 1.096 109 A CA -0.350 51.708 52.037 0.035 0.000 0.822 109 A CB 0.178 19.224 19.000 0.078 0.000 1.088 109 A HN 0.804 nan 8.150 nan 0.000 0.495 110 Y N 0.103 120.452 120.300 0.081 0.000 2.207 110 Y HA -0.225 4.268 4.550 -0.095 0.000 0.287 110 Y C 2.480 178.442 175.900 0.103 0.000 1.156 110 Y CA 2.292 60.413 58.100 0.035 0.000 1.182 110 Y CB -0.225 38.287 38.460 0.087 0.000 0.979 110 Y HN 0.863 nan 8.280 nan 0.000 0.521 111 E N -0.670 119.696 120.200 0.276 0.000 2.347 111 E HA -0.156 4.138 4.350 -0.094 0.000 0.196 111 E C 0.702 177.494 176.600 0.320 0.000 1.008 111 E CA 1.307 57.864 56.400 0.261 0.000 0.852 111 E CB -0.226 29.601 29.700 0.212 0.000 0.783 111 E HN 0.402 nan 8.360 nan 0.000 0.505 112 D N 0.997 121.586 120.400 0.315 0.000 2.347 112 D HA 0.026 4.610 4.640 -0.094 0.000 0.213 112 D C 1.348 177.817 176.300 0.283 0.000 0.985 112 D CA 0.505 54.728 54.000 0.371 0.000 0.879 112 D CB 0.243 41.282 40.800 0.398 0.000 0.919 112 D HN 0.313 nan 8.370 nan 0.000 0.526 113 L N 0.790 122.126 121.223 0.188 0.000 2.791 113 L HA 0.164 4.448 4.340 -0.094 0.000 0.239 113 L C 0.486 177.488 176.870 0.220 0.000 1.203 113 L CA -0.121 54.797 54.840 0.131 0.000 1.002 113 L CB -0.140 41.901 42.059 -0.031 0.000 1.295 113 L HN -0.125 nan 8.230 nan 0.000 0.504 114 S N -1.135 114.708 115.700 0.239 0.000 2.718 114 S HA 0.562 4.976 4.470 -0.094 0.000 0.300 114 S C 0.253 174.999 174.600 0.243 0.000 1.117 114 S CA -0.779 57.547 58.200 0.211 0.000 1.002 114 S CB 1.724 65.028 63.200 0.174 0.000 1.092 114 S HN 0.221 nan 8.310 nan 0.000 0.542 115 S N 0.428 116.257 115.700 0.215 0.000 2.592 115 S HA 0.442 4.856 4.470 -0.094 0.000 0.271 115 S C -0.357 174.442 174.600 0.331 0.000 1.326 115 S CA -0.761 57.599 58.200 0.267 0.000 1.024 115 S CB -0.154 63.182 63.200 0.228 0.000 0.921 115 S HN 0.644 nan 8.310 nan 0.000 0.527 116 F N 2.262 122.371 119.950 0.265 0.000 2.571 116 F HA 0.312 4.780 4.527 -0.098 0.000 0.384 116 F C 0.168 176.147 175.800 0.299 0.000 1.058 116 F CA 0.254 58.443 58.000 0.315 0.000 1.200 116 F CB 0.150 39.303 39.000 0.255 0.000 1.077 116 F HN 0.560 nan 8.300 nan 0.000 0.558 117 E N 6.784 126.744 120.200 -0.398 0.000 2.272 117 E HA 0.221 4.515 4.350 -0.094 0.000 0.269 117 E C 0.815 177.202 176.600 -0.355 0.000 0.877 117 E CA -0.451 55.767 56.400 -0.304 0.000 0.755 117 E CB 1.963 31.626 29.700 -0.062 0.000 1.192 117 E HN 0.717 nan 8.360 nan 0.000 0.422 118 I N 0.997 121.445 120.570 -0.204 0.000 2.315 118 I HA -0.264 3.850 4.170 -0.094 0.000 0.248 118 I C 1.356 177.604 176.117 0.219 0.000 1.117 118 I CA 1.181 62.556 61.300 0.126 0.000 1.404 118 I CB 0.075 38.136 38.000 0.101 0.000 1.071 118 I HN 0.424 nan 8.210 nan 0.000 0.419 119 E N 0.792 121.033 120.200 0.069 0.000 2.409 119 E HA -0.150 4.144 4.350 -0.094 0.000 0.198 119 E C 1.687 178.264 176.600 -0.039 0.000 1.024 119 E CA 0.687 57.108 56.400 0.036 0.000 0.861 119 E CB -0.080 29.630 29.700 0.017 0.000 0.788 119 E HN 0.370 nan 8.360 nan 0.000 0.521 120 K N -0.589 119.744 120.400 -0.112 0.000 2.426 120 K HA 0.089 4.353 4.320 -0.094 0.000 0.193 120 K C -0.478 175.733 176.600 -0.648 0.000 1.028 120 K CA 0.319 56.380 56.287 -0.378 0.000 1.047 120 K CB 0.421 32.604 32.500 -0.527 0.000 0.821 120 K HN 0.111 nan 8.250 nan 0.000 0.513 121 Y N -0.443 119.748 120.300 -0.182 0.000 2.588 121 Y HA 0.396 4.887 4.550 -0.098 0.000 0.343 121 Y C -0.396 175.196 175.900 -0.514 0.000 1.065 121 Y CA -1.364 56.487 58.100 -0.416 0.000 1.038 121 Y CB 1.369 39.373 38.460 -0.760 0.000 1.297 121 Y HN -0.337 nan 8.280 nan 0.000 0.467 122 R N 1.048 121.377 120.500 -0.284 0.000 2.407 122 R HA 0.607 4.891 4.340 -0.094 0.000 0.303 122 R C -1.759 174.321 176.300 -0.366 0.000 0.981 122 R CA -0.469 55.493 56.100 -0.229 0.000 0.905 122 R CB 0.891 31.148 30.300 -0.072 0.000 1.099 122 R HN 0.418 nan 8.270 nan 0.000 0.459 123 F N 0.901 120.902 119.950 0.085 0.000 2.538 123 F HA 0.446 4.916 4.527 -0.095 0.000 0.325 123 F C 0.195 176.008 175.800 0.021 0.000 1.066 123 F CA -0.910 57.121 58.000 0.051 0.000 0.946 123 F CB 1.808 40.842 39.000 0.055 0.000 1.199 123 F HN 0.371 nan 8.300 nan 0.000 0.473 124 N N 0.492 119.312 118.700 0.200 0.000 2.542 124 N HA 0.062 4.746 4.740 -0.094 0.000 0.288 124 N C -1.487 174.063 175.510 0.067 0.000 1.115 124 N CA -0.551 52.557 53.050 0.097 0.000 0.924 124 N CB 0.804 39.308 38.487 0.028 0.000 1.526 124 N HN 0.680 nan 8.380 nan 0.000 0.515 125 H N 5.198 124.251 119.070 -0.030 0.000 2.848 125 H HA 0.187 4.694 4.556 -0.082 0.000 0.317 125 H C 0.286 175.573 175.328 -0.069 0.000 1.046 125 H CA 0.256 56.262 56.048 -0.070 0.000 1.470 125 H CB 1.030 30.739 29.762 -0.087 0.000 1.483 125 H HN 0.591 nan 8.280 nan 0.000 0.548 126 L N 4.244 125.121 121.223 -0.577 0.000 2.189 126 L HA 0.144 4.428 4.340 -0.094 0.000 0.199 126 L C 0.491 176.991 176.870 -0.618 0.000 1.074 126 L CA 0.629 55.182 54.840 -0.478 0.000 0.783 126 L CB 0.015 41.858 42.059 -0.360 0.000 0.955 126 L HN 0.622 nan 8.230 nan 0.000 0.460 127 K N -1.736 118.202 120.400 -0.769 0.000 2.809 127 K HA 0.299 4.562 4.320 -0.094 0.000 0.293 127 K C -1.933 174.560 176.600 -0.178 0.000 1.061 127 K CA -0.905 55.145 56.287 -0.394 0.000 0.837 127 K CB 1.073 33.447 32.500 -0.209 0.000 1.524 127 K HN -0.334 nan 8.250 nan 0.000 0.370 128 D N 0.364 120.764 120.400 -0.000 0.000 2.277 128 D HA 0.454 5.037 4.640 -0.094 0.000 0.250 128 D C -0.963 175.313 176.300 -0.040 0.000 1.032 128 D CA -0.053 53.948 54.000 0.002 0.000 0.947 128 D CB 1.638 42.446 40.800 0.013 0.000 1.159 128 D HN 0.514 nan 8.370 nan 0.000 0.460 129 E N 0.038 120.216 120.200 -0.037 0.000 2.430 129 E HA 0.332 4.626 4.350 -0.094 0.000 0.279 129 E C -1.440 175.201 176.600 0.069 0.000 1.003 129 E CA -0.775 55.650 56.400 0.042 0.000 0.801 129 E CB 1.866 31.632 29.700 0.110 0.000 1.313 129 E HN 0.052 nan 8.360 nan 0.000 0.459 130 K N 2.154 122.620 120.400 0.110 0.000 2.240 130 K HA 0.427 4.691 4.320 -0.094 0.000 0.271 130 K C -1.674 175.063 176.600 0.227 0.000 1.018 130 K CA -0.364 55.988 56.287 0.109 0.000 0.874 130 K CB 0.743 33.271 32.500 0.047 0.000 1.098 130 K HN 0.363 nan 8.250 nan 0.000 0.458 131 F N 4.044 124.025 119.950 0.051 0.000 2.557 131 F HA 0.263 4.739 4.527 -0.085 0.000 0.316 131 F C -0.291 175.513 175.800 0.007 0.000 1.141 131 F CA -0.530 57.498 58.000 0.047 0.000 0.922 131 F CB 1.236 40.306 39.000 0.117 0.000 1.194 131 F HN 0.817 nan 8.300 nan 0.000 0.443 132 N N 4.055 122.327 118.700 -0.714 0.000 2.716 132 N HA -0.227 4.457 4.740 -0.094 0.000 0.250 132 N C 0.852 176.238 175.510 -0.206 0.000 1.033 132 N CA 0.634 53.380 53.050 -0.507 0.000 0.727 132 N CB -0.855 37.279 38.487 -0.587 0.000 0.950 132 N HN 1.265 nan 8.380 nan 0.000 0.541 133 G N -0.601 108.118 108.800 -0.134 0.000 2.212 133 G HA2 -0.363 3.541 3.960 -0.094 0.000 0.267 133 G HA3 -0.363 3.541 3.960 -0.094 0.000 0.267 133 G C -0.134 174.738 174.900 -0.048 0.000 1.002 133 G CA 0.888 45.946 45.100 -0.070 0.000 0.729 133 G HN 0.594 nan 8.290 nan 0.000 0.517 134 Q N 0.041 119.824 119.800 -0.029 0.000 2.342 134 Q HA 0.410 4.694 4.340 -0.094 0.000 0.267 134 Q C -0.916 175.068 176.000 -0.026 0.000 1.038 134 Q CA -1.063 54.721 55.803 -0.032 0.000 0.832 134 Q CB 1.478 30.202 28.738 -0.023 0.000 1.323 134 Q HN 0.223 nan 8.270 nan 0.000 0.448 135 D N 2.036 122.384 120.400 -0.088 0.000 2.417 135 D HA 0.169 4.753 4.640 -0.094 0.000 0.250 135 D C -0.407 175.765 176.300 -0.213 0.000 1.166 135 D CA 0.256 54.172 54.000 -0.139 0.000 0.881 135 D CB 0.969 41.651 40.800 -0.195 0.000 1.164 135 D HN 0.289 nan 8.370 nan 0.000 0.467 136 V N -0.571 119.230 119.914 -0.188 0.000 2.914 136 V HA 0.616 4.680 4.120 -0.094 0.000 0.314 136 V C -0.598 175.286 176.094 -0.349 0.000 1.084 136 V CA -1.094 61.067 62.300 -0.232 0.000 0.963 136 V CB 1.477 33.324 31.823 0.040 0.000 1.025 136 V HN 0.146 nan 8.190 nan 0.000 0.432 137 F N 1.653 121.509 119.950 -0.157 0.000 2.396 137 F HA 0.658 5.126 4.527 -0.098 0.000 0.343 137 F C 0.432 176.073 175.800 -0.265 0.000 1.104 137 F CA -0.605 57.309 58.000 -0.143 0.000 1.161 137 F CB 1.588 40.503 39.000 -0.142 0.000 1.146 137 F HN 0.345 nan 8.300 nan 0.000 0.522 138 V N 5.390 125.191 119.914 -0.187 0.000 2.347 138 V HA 0.518 4.581 4.120 -0.094 0.000 0.280 138 V C -0.120 175.751 176.094 -0.373 0.000 1.021 138 V CA -0.669 61.306 62.300 -0.542 0.000 0.847 138 V CB 0.925 32.246 31.823 -0.836 0.000 0.990 138 V HN 0.617 nan 8.190 nan 0.000 0.444 139 L N 1.664 122.705 121.223 -0.304 0.000 2.376 139 L HA 0.831 5.115 4.340 -0.094 0.000 0.258 139 L C -0.637 176.143 176.870 -0.149 0.000 1.013 139 L CA -0.811 53.925 54.840 -0.173 0.000 0.822 139 L CB 2.515 44.554 42.059 -0.033 0.000 1.388 139 L HN 0.526 nan 8.230 nan 0.000 0.413 140 E N 1.536 121.686 120.200 -0.083 0.000 2.191 140 E HA 0.361 4.655 4.350 -0.094 0.000 0.278 140 E C -1.399 175.201 176.600 -0.001 0.000 0.972 140 E CA -0.574 55.783 56.400 -0.072 0.000 0.804 140 E CB 1.500 31.146 29.700 -0.090 0.000 1.110 140 E HN 0.692 nan 8.360 nan 0.000 0.394 141 Q N 4.397 124.163 119.800 -0.057 0.000 2.321 141 Q HA 0.466 4.749 4.340 -0.094 0.000 0.270 141 Q C -0.913 175.080 176.000 -0.012 0.000 1.032 141 Q CA -0.713 54.994 55.803 -0.161 0.000 0.784 141 Q CB 1.453 29.971 28.738 -0.366 0.000 1.264 141 Q HN 0.472 nan 8.270 nan 0.000 0.448 142 I N 3.604 124.183 120.570 0.015 0.000 2.339 142 I HA 0.356 4.470 4.170 -0.094 0.000 0.290 142 I C -2.326 173.880 176.117 0.148 0.000 0.994 142 I CA -2.656 58.700 61.300 0.094 0.000 1.191 142 I CB 1.890 39.898 38.000 0.015 0.000 1.343 142 I HN 0.412 nan 8.210 nan 0.000 0.458 143 P HA 0.062 nan 4.420 nan 0.000 0.271 143 P C 0.883 178.140 177.300 -0.073 0.000 1.220 143 P CA -0.196 62.875 63.100 -0.048 0.000 0.768 143 P CB 0.686 32.425 31.700 0.065 0.000 0.848 144 T N -1.355 113.105 114.554 -0.155 0.000 3.023 144 T HA -0.061 4.232 4.350 -0.094 0.000 0.266 144 T C 0.632 175.290 174.700 -0.070 0.000 1.093 144 T CA 0.534 62.577 62.100 -0.095 0.000 1.129 144 T CB -0.485 68.323 68.868 -0.100 0.000 0.899 144 T HN 0.223 nan 8.240 nan 0.000 0.491 145 D N 2.202 122.552 120.400 -0.083 0.000 2.325 145 D HA 0.139 4.723 4.640 -0.094 0.000 0.251 145 D C 1.273 177.556 176.300 -0.029 0.000 1.196 145 D CA -0.478 53.490 54.000 -0.053 0.000 0.866 145 D CB 1.359 42.124 40.800 -0.058 0.000 1.101 145 D HN 0.518 nan 8.370 nan 0.000 0.476 146 K N 2.510 122.898 120.400 -0.021 0.000 2.360 146 K HA -0.124 4.139 4.320 -0.094 0.000 0.201 146 K C 0.729 177.321 176.600 -0.014 0.000 1.046 146 K CA 1.038 57.318 56.287 -0.011 0.000 0.945 146 K CB -0.096 32.399 32.500 -0.010 0.000 0.750 146 K HN 0.298 nan 8.250 nan 0.000 0.464 147 N N 0.944 119.632 118.700 -0.020 0.000 2.494 147 N HA -0.056 4.628 4.740 -0.094 0.000 0.182 147 N C -0.009 175.477 175.510 -0.040 0.000 1.076 147 N CA -0.176 52.859 53.050 -0.025 0.000 0.908 147 N CB 0.292 38.767 38.487 -0.021 0.000 0.967 147 N HN 0.129 nan 8.380 nan 0.000 0.449 148 S N -0.402 115.274 115.700 -0.039 0.000 2.558 148 S HA 0.066 4.480 4.470 -0.094 0.000 0.288 148 S C 1.495 175.992 174.600 -0.170 0.000 1.318 148 S CA -0.369 57.782 58.200 -0.081 0.000 1.056 148 S CB 0.843 64.048 63.200 0.008 0.000 0.853 148 S HN 0.391 nan 8.310 nan 0.000 0.505 149 G N 3.096 111.646 108.800 -0.417 0.000 2.679 149 G HA2 0.075 3.979 3.960 -0.094 0.000 0.212 149 G HA3 0.075 3.979 3.960 -0.094 0.000 0.212 149 G C -0.354 174.333 174.900 -0.355 0.000 1.137 149 G CA 0.461 45.293 45.100 -0.446 0.000 0.787 149 G HN 0.680 nan 8.290 nan 0.000 0.534 150 Y N -0.096 120.305 120.300 0.168 0.000 2.377 150 Y HA 0.394 4.886 4.550 -0.097 0.000 0.339 150 Y C 1.593 177.593 175.900 0.167 0.000 1.011 150 Y CA -1.053 57.174 58.100 0.212 0.000 1.093 150 Y CB 1.411 40.058 38.460 0.312 0.000 1.201 150 Y HN 0.042 nan 8.280 nan 0.000 0.455 151 T N -1.231 113.512 114.554 0.315 0.000 2.904 151 T HA 0.058 4.352 4.350 -0.094 0.000 0.267 151 T C 0.181 174.996 174.700 0.192 0.000 1.059 151 T CA 0.969 63.191 62.100 0.202 0.000 1.137 151 T CB -0.070 68.889 68.868 0.152 0.000 0.879 151 T HN 0.719 nan 8.240 nan 0.000 0.467 152 K N -0.472 120.082 120.400 0.257 0.000 2.625 152 K HA 0.468 4.732 4.320 -0.094 0.000 0.284 152 K C -2.204 174.509 176.600 0.188 0.000 0.984 152 K CA -1.078 55.307 56.287 0.164 0.000 0.865 152 K CB 1.272 33.776 32.500 0.008 0.000 1.468 152 K HN 0.104 nan 8.250 nan 0.000 0.407 153 Q N 0.912 120.739 119.800 0.045 0.000 2.377 153 Q HA 0.572 4.855 4.340 -0.094 0.000 0.271 153 Q C -1.260 174.704 176.000 -0.060 0.000 1.077 153 Q CA -1.294 54.449 55.803 -0.100 0.000 0.820 153 Q CB 2.987 31.491 28.738 -0.390 0.000 1.347 153 Q HN 0.400 nan 8.270 nan 0.000 0.444 154 V N 2.061 121.987 119.914 0.020 0.000 2.384 154 V HA 0.448 4.512 4.120 -0.094 0.000 0.287 154 V C -0.599 175.522 176.094 0.044 0.000 1.020 154 V CA -0.763 61.525 62.300 -0.020 0.000 0.850 154 V CB 1.587 33.422 31.823 0.020 0.000 0.987 154 V HN 0.514 nan 8.190 nan 0.000 0.436 155 V N 3.714 123.572 119.914 -0.092 0.000 2.417 155 V HA 0.401 4.465 4.120 -0.094 0.000 0.291 155 V C -0.509 175.552 176.094 -0.055 0.000 1.024 155 V CA -0.644 61.663 62.300 0.013 0.000 0.861 155 V CB 1.964 33.733 31.823 -0.090 0.000 0.985 155 V HN 0.829 nan 8.190 nan 0.000 0.436 156 W N 5.803 127.001 121.300 -0.171 0.000 2.342 156 W HA 0.460 5.069 4.660 -0.085 0.000 0.310 156 W C -0.589 175.850 176.519 -0.133 0.000 1.128 156 W CA -0.572 56.660 57.345 -0.188 0.000 1.322 156 W CB 1.385 30.609 29.460 -0.393 0.000 1.251 156 W HN 0.287 nan 8.180 nan 0.000 0.439 157 L N 6.102 127.349 121.223 0.039 0.000 2.349 157 L HA 0.194 4.478 4.340 -0.094 0.000 0.278 157 L C 0.277 177.093 176.870 -0.090 0.000 0.996 157 L CA -0.282 54.544 54.840 -0.023 0.000 0.825 157 L CB 1.374 43.421 42.059 -0.020 0.000 1.243 157 L HN 0.485 nan 8.230 nan 0.000 0.412 158 D N 4.370 124.687 120.400 -0.137 0.000 2.414 158 D HA 0.003 4.587 4.640 -0.094 0.000 0.242 158 D C 0.298 176.370 176.300 -0.381 0.000 1.129 158 D CA -0.279 53.590 54.000 -0.218 0.000 0.885 158 D CB 1.608 42.300 40.800 -0.181 0.000 1.198 158 D HN 0.505 nan 8.370 nan 0.000 0.437 159 K N 1.695 121.790 120.400 -0.510 0.000 2.288 159 K HA -0.056 4.208 4.320 -0.094 0.000 0.201 159 K C 1.792 178.208 176.600 -0.307 0.000 1.048 159 K CA 0.911 56.818 56.287 -0.634 0.000 0.956 159 K CB 0.045 32.118 32.500 -0.712 0.000 0.746 159 K HN 0.579 nan 8.250 nan 0.000 0.461 160 A N 0.600 123.225 122.820 -0.326 0.000 1.898 160 A HA -0.095 4.169 4.320 -0.094 0.000 0.214 160 A C 1.164 178.482 177.584 -0.444 0.000 1.183 160 A CA 1.150 52.920 52.037 -0.444 0.000 0.622 160 A CB -0.273 18.301 19.000 -0.711 0.000 0.824 160 A HN 0.343 nan 8.150 nan 0.000 0.444 161 H N -4.878 114.173 119.070 -0.032 0.000 3.058 161 H HA 0.270 4.769 4.556 -0.094 0.000 0.266 161 H C -0.741 174.653 175.328 0.109 0.000 1.135 161 H CA -0.297 55.728 56.048 -0.038 0.000 1.174 161 H CB 0.413 29.855 29.762 -0.533 0.000 1.581 161 H HN 0.346 nan 8.280 nan 0.000 0.553 162 Y N 0.872 121.137 120.300 -0.058 0.000 3.305 162 Y HA -0.292 4.202 4.550 -0.093 0.000 0.212 162 Y C -0.136 175.701 175.900 -0.105 0.000 1.248 162 Y CA -0.195 57.892 58.100 -0.022 0.000 1.359 162 Y CB -2.148 36.329 38.460 0.029 0.000 1.407 162 Y HN 0.278 nan 8.280 nan 0.000 0.572 163 R N 1.040 121.453 120.500 -0.145 0.000 2.428 163 R HA 0.431 4.714 4.340 -0.094 0.000 0.294 163 R C -2.413 173.742 176.300 -0.240 0.000 1.000 163 R CA -1.937 53.992 56.100 -0.286 0.000 0.960 163 R CB 0.694 30.541 30.300 -0.753 0.000 1.076 163 R HN -0.088 nan 8.270 nan 0.000 0.475 164 P HA 0.007 nan 4.420 nan 0.000 0.271 164 P C 0.003 177.189 177.300 -0.190 0.000 1.220 164 P CA 0.230 63.132 63.100 -0.329 0.000 0.768 164 P CB 0.767 32.079 31.700 -0.647 0.000 0.848 165 L N 1.889 123.173 121.223 0.102 0.000 2.425 165 L HA 0.240 4.524 4.340 -0.094 0.000 0.215 165 L C 1.200 178.329 176.870 0.431 0.000 1.065 165 L CA 0.737 55.783 54.840 0.343 0.000 0.842 165 L CB -0.053 42.247 42.059 0.401 0.000 1.033 165 L HN 0.421 nan 8.230 nan 0.000 0.474 166 K N 0.272 120.823 120.400 0.251 0.000 2.557 166 K HA 0.523 4.787 4.320 -0.094 0.000 0.261 166 K C -1.897 174.826 176.600 0.206 0.000 0.932 166 K CA -0.483 55.886 56.287 0.137 0.000 0.829 166 K CB 2.902 35.147 32.500 -0.424 0.000 1.358 166 K HN -0.255 nan 8.250 nan 0.000 0.430 167 V N 3.023 123.063 119.914 0.210 0.000 2.525 167 V HA 0.335 4.399 4.120 -0.094 0.000 0.299 167 V C -0.909 175.203 176.094 0.030 0.000 1.034 167 V CA -0.770 61.586 62.300 0.093 0.000 0.863 167 V CB 1.601 33.404 31.823 -0.033 0.000 0.999 167 V HN 0.812 nan 8.190 nan 0.000 0.423 168 E N 4.131 124.371 120.200 0.067 0.000 2.197 168 E HA 0.568 4.862 4.350 -0.094 0.000 0.281 168 E C -1.449 175.120 176.600 -0.051 0.000 0.995 168 E CA -0.330 56.126 56.400 0.093 0.000 0.808 168 E CB 1.848 31.678 29.700 0.217 0.000 1.093 168 E HN 0.533 nan 8.360 nan 0.000 0.394 169 F N 2.012 121.881 119.950 -0.135 0.000 2.458 169 F HA 0.375 4.849 4.527 -0.088 0.000 0.336 169 F C -0.410 175.277 175.800 -0.189 0.000 1.114 169 F CA -0.860 57.031 58.000 -0.181 0.000 0.987 169 F CB 0.981 39.705 39.000 -0.460 0.000 1.130 169 F HN 0.394 nan 8.300 nan 0.000 0.458 170 Y N 1.342 121.775 120.300 0.222 0.000 2.409 170 Y HA 0.295 4.838 4.550 -0.012 0.000 0.339 170 Y C 0.122 176.205 175.900 0.304 0.000 1.033 170 Y CA -1.199 57.033 58.100 0.220 0.000 1.094 170 Y CB 1.232 39.779 38.460 0.144 0.000 1.210 170 Y HN 0.591 nan 8.280 nan 0.000 0.456 171 D N 0.548 121.155 120.400 0.345 0.000 2.447 171 D HA 0.176 4.760 4.640 -0.094 0.000 0.265 171 D C 0.725 177.156 176.300 0.219 0.000 1.250 171 D CA -0.495 53.672 54.000 0.277 0.000 1.046 171 D CB 0.601 41.505 40.800 0.173 0.000 1.095 171 D HN 0.474 nan 8.370 nan 0.000 0.555 172 R N -1.124 119.459 120.500 0.139 0.000 2.193 172 R HA -0.008 4.276 4.340 -0.094 0.000 0.229 172 R C 1.340 177.696 176.300 0.093 0.000 1.110 172 R CA 0.785 56.945 56.100 0.101 0.000 0.988 172 R CB 0.040 30.373 30.300 0.056 0.000 0.871 172 R HN 0.320 nan 8.270 nan 0.000 0.458 173 K N -0.855 119.604 120.400 0.099 0.000 2.404 173 K HA 0.137 4.401 4.320 -0.094 0.000 0.194 173 K C 1.036 177.700 176.600 0.107 0.000 1.023 173 K CA 0.832 57.171 56.287 0.086 0.000 1.094 173 K CB 1.090 33.634 32.500 0.073 0.000 0.841 173 K HN 0.368 nan 8.250 nan 0.000 0.523 174 G N 1.054 109.947 108.800 0.154 0.000 2.175 174 G HA2 -0.263 3.640 3.960 -0.094 0.000 0.244 174 G HA3 -0.263 3.640 3.960 -0.094 0.000 0.244 174 G C 0.229 175.303 174.900 0.290 0.000 0.982 174 G CA 0.137 45.349 45.100 0.186 0.000 0.641 174 G HN 0.511 nan 8.290 nan 0.000 0.527 175 A N 0.087 123.053 122.820 0.243 0.000 2.310 175 A HA 0.780 5.044 4.320 -0.094 0.000 0.299 175 A C 0.426 178.099 177.584 0.148 0.000 1.147 175 A CA -0.274 51.888 52.037 0.207 0.000 0.818 175 A CB 0.963 20.032 19.000 0.116 0.000 1.096 175 A HN 1.539 nan 8.150 nan 0.000 0.495 176 L N 2.358 123.573 121.223 -0.014 0.000 2.584 176 L HA 0.092 4.376 4.340 -0.094 0.000 0.272 176 L C 0.745 177.547 176.870 -0.114 0.000 1.195 176 L CA 0.486 55.077 54.840 -0.415 0.000 0.920 176 L CB 0.300 42.144 42.059 -0.359 0.000 1.173 176 L HN 0.793 nan 8.230 nan 0.000 0.489 177 L N 5.166 126.337 121.223 -0.087 0.000 2.347 177 L HA 0.382 4.665 4.340 -0.094 0.000 0.196 177 L C 0.223 177.102 176.870 0.015 0.000 1.072 177 L CA 0.947 55.804 54.840 0.028 0.000 0.817 177 L CB -0.163 41.946 42.059 0.083 0.000 1.029 177 L HN 0.806 nan 8.230 nan 0.000 0.478 178 K N -1.839 118.566 120.400 0.008 0.000 2.575 178 K HA 0.544 4.808 4.320 -0.094 0.000 0.279 178 K C -1.433 175.176 176.600 0.016 0.000 0.969 178 K CA -0.667 55.492 56.287 -0.213 0.000 0.868 178 K CB 1.342 33.630 32.500 -0.353 0.000 1.457 178 K HN -0.173 nan 8.250 nan 0.000 0.426 179 T N 1.691 116.195 114.554 -0.084 0.000 2.841 179 T HA 0.402 4.696 4.350 -0.094 0.000 0.283 179 T C -1.481 173.227 174.700 0.013 0.000 1.000 179 T CA -0.744 61.427 62.100 0.118 0.000 0.977 179 T CB 1.131 70.113 68.868 0.190 0.000 0.979 179 T HN 0.484 nan 8.240 nan 0.000 0.446 180 L N 4.369 125.681 121.223 0.148 0.000 2.287 180 L HA 0.659 4.943 4.340 -0.094 0.000 0.287 180 L C 0.262 177.124 176.870 -0.012 0.000 1.022 180 L CA -0.113 54.733 54.840 0.010 0.000 0.814 180 L CB 0.953 43.100 42.059 0.147 0.000 1.217 180 L HN 0.826 nan 8.230 nan 0.000 0.420 181 T N 1.393 115.886 114.554 -0.102 0.000 2.925 181 T HA 0.695 4.989 4.350 -0.094 0.000 0.285 181 T C -0.424 174.179 174.700 -0.162 0.000 1.021 181 T CA -0.444 61.663 62.100 0.011 0.000 1.042 181 T CB 0.945 69.857 68.868 0.074 0.000 1.037 181 T HN 0.275 nan 8.240 nan 0.000 0.481 182 F N 0.890 120.900 119.950 0.101 0.000 2.507 182 F HA 0.760 5.228 4.527 -0.097 0.000 0.325 182 F C 0.437 176.236 175.800 -0.001 0.000 1.116 182 F CA -0.709 57.299 58.000 0.013 0.000 0.930 182 F CB 2.102 41.134 39.000 0.053 0.000 1.146 182 F HN 1.065 nan 8.300 nan 0.000 0.447 183 A N 1.918 124.769 122.820 0.052 0.000 2.583 183 A HA 0.608 4.871 4.320 -0.094 0.000 0.289 183 A C -0.377 177.215 177.584 0.014 0.000 1.151 183 A CA -1.003 51.075 52.037 0.068 0.000 0.695 183 A CB 0.965 20.008 19.000 0.070 0.000 1.290 183 A HN 0.762 nan 8.150 nan 0.000 0.419 184 N N -0.785 117.972 118.700 0.096 0.000 2.725 184 N HA -0.172 4.512 4.740 -0.094 0.000 0.251 184 N C -1.017 174.618 175.510 0.208 0.000 1.031 184 N CA 0.989 54.117 53.050 0.131 0.000 0.720 184 N CB -1.215 37.339 38.487 0.111 0.000 0.930 184 N HN 0.570 nan 8.380 nan 0.000 0.543 185 Y N 0.844 121.300 120.300 0.260 0.000 2.610 185 Y HA 0.089 4.581 4.550 -0.095 0.000 0.332 185 Y C 1.305 177.479 175.900 0.457 0.000 1.201 185 Y CA 0.762 59.092 58.100 0.384 0.000 1.465 185 Y CB 0.682 39.290 38.460 0.247 0.000 1.283 185 Y HN -0.037 nan 8.280 nan 0.000 0.563 186 K N 2.576 123.421 120.400 0.741 0.000 2.469 186 K HA 0.315 4.579 4.320 -0.094 0.000 0.254 186 K C -1.248 175.384 176.600 0.054 0.000 0.939 186 K CA -1.060 55.418 56.287 0.319 0.000 0.812 186 K CB 2.423 34.982 32.500 0.099 0.000 1.301 186 K HN 0.536 nan 8.250 nan 0.000 0.433 187 Q N 2.158 121.579 119.800 -0.632 0.000 2.293 187 Q HA 0.342 4.626 4.340 -0.094 0.000 0.261 187 Q C -1.552 173.951 176.000 -0.828 0.000 0.960 187 Q CA -0.646 54.550 55.803 -1.012 0.000 0.882 187 Q CB 0.967 28.699 28.738 -1.676 0.000 1.275 187 Q HN 0.501 nan 8.270 nan 0.000 0.445 188 Y N 2.893 122.929 120.300 -0.439 0.000 2.393 188 Y HA 0.301 4.795 4.550 -0.094 0.000 0.341 188 Y C 0.320 176.007 175.900 -0.354 0.000 0.988 188 Y CA -0.833 57.034 58.100 -0.389 0.000 1.078 188 Y CB 1.505 39.544 38.460 -0.701 0.000 1.203 188 Y HN 0.683 nan 8.280 nan 0.000 0.453 189 L N 3.512 124.659 121.223 -0.125 0.000 3.737 189 L HA -0.412 3.872 4.340 -0.094 0.000 0.418 189 L C -0.106 176.639 176.870 -0.207 0.000 1.216 189 L CA 0.825 55.611 54.840 -0.091 0.000 0.915 189 L CB -1.209 40.887 42.059 0.063 0.000 1.834 189 L HN 0.852 nan 8.230 nan 0.000 0.943 190 D N -1.821 118.413 120.400 -0.276 0.000 3.070 190 D HA -0.255 4.329 4.640 -0.094 0.000 0.220 190 D C 1.354 177.424 176.300 -0.383 0.000 1.176 190 D CA 2.039 55.860 54.000 -0.298 0.000 0.924 190 D CB -0.237 40.452 40.800 -0.186 0.000 1.124 190 D HN 0.812 nan 8.370 nan 0.000 0.411 191 K N -1.302 118.769 120.400 -0.548 0.000 2.606 191 K HA 0.022 4.286 4.320 -0.094 0.000 0.199 191 K C -0.225 175.916 176.600 -0.764 0.000 1.403 191 K CA -0.121 55.738 56.287 -0.714 0.000 1.011 191 K CB 0.686 32.580 32.500 -1.010 0.000 1.623 191 K HN -0.046 nan 8.250 nan 0.000 0.512 192 Y N 0.424 120.571 120.300 -0.256 0.000 2.383 192 Y HA 0.268 4.762 4.550 -0.095 0.000 0.344 192 Y C -0.782 175.049 175.900 -0.114 0.000 0.986 192 Y CA -0.716 57.311 58.100 -0.122 0.000 1.175 192 Y CB 0.312 38.682 38.460 -0.149 0.000 1.152 192 Y HN 0.058 nan 8.280 nan 0.000 0.511 193 W N 4.860 126.297 121.300 0.229 0.000 2.338 193 W HA 0.604 5.210 4.660 -0.091 0.000 0.307 193 W C -0.053 176.729 176.519 0.439 0.000 1.167 193 W CA -0.619 56.888 57.345 0.270 0.000 1.208 193 W CB 0.910 30.397 29.460 0.045 0.000 1.228 193 W HN 0.188 nan 8.180 nan 0.000 0.499 194 R N 2.544 123.537 120.500 0.823 0.000 2.575 194 R HA 0.587 4.870 4.340 -0.094 0.000 0.293 194 R C -0.760 175.800 176.300 0.433 0.000 0.983 194 R CA -1.150 55.281 56.100 0.551 0.000 0.887 194 R CB 1.624 32.112 30.300 0.313 0.000 1.184 194 R HN 0.540 nan 8.270 nan 0.000 0.445 195 A N 2.236 125.070 122.820 0.024 0.000 2.302 195 A HA 0.271 4.535 4.320 -0.094 0.000 0.295 195 A C 0.147 177.707 177.584 -0.040 0.000 1.235 195 A CA -0.297 51.569 52.037 -0.285 0.000 0.876 195 A CB -0.034 18.688 19.000 -0.463 0.000 1.133 195 A HN 0.750 nan 8.150 nan 0.000 0.533 196 H N 1.372 120.440 119.070 -0.003 0.000 2.547 196 H HA 0.080 4.579 4.556 -0.094 0.000 0.272 196 H C 0.679 176.006 175.328 -0.002 0.000 0.989 196 H CA 1.765 57.831 56.048 0.030 0.000 1.214 196 H CB 0.345 30.154 29.762 0.077 0.000 1.389 196 H HN 0.594 nan 8.280 nan 0.000 0.577 202 N N 1.983 120.431 118.700 -0.420 0.000 2.408 202 N HA 0.102 4.786 4.740 -0.094 0.000 0.257 202 N C 0.932 176.228 175.510 -0.356 0.000 1.064 202 N CA -0.062 52.755 53.050 -0.387 0.000 0.952 202 N CB 0.576 38.924 38.487 -0.230 0.000 1.093 202 N HN 0.607 nan 8.380 nan 0.000 0.490 203 H N 2.544 121.566 119.070 -0.080 0.000 2.462 203 H HA -0.009 4.491 4.556 -0.093 0.000 0.292 203 H C 0.808 176.108 175.328 -0.046 0.000 1.049 203 H CA 0.976 56.987 56.048 -0.062 0.000 1.334 203 H CB 0.603 30.325 29.762 -0.066 0.000 1.404 203 H HN 0.684 nan 8.280 nan 0.000 0.544 204 Q N -0.538 119.284 119.800 0.037 0.000 2.269 204 Q HA -0.022 4.262 4.340 -0.094 0.000 0.201 204 Q C 1.767 177.764 176.000 -0.005 0.000 0.946 204 Q CA 1.038 56.854 55.803 0.021 0.000 0.877 204 Q CB 0.402 29.148 28.738 0.014 0.000 0.963 204 Q HN 0.166 nan 8.270 nan 0.000 0.472 205 T N -0.637 113.897 114.554 -0.034 0.000 3.015 205 T HA 0.104 4.398 4.350 -0.094 0.000 0.250 205 T C 0.841 175.518 174.700 -0.039 0.000 1.057 205 T CA 0.361 62.436 62.100 -0.041 0.000 1.066 205 T CB 0.172 69.007 68.868 -0.056 0.000 0.959 205 T HN 0.282 nan 8.240 nan 0.000 0.488 206 G N 2.816 111.592 108.800 -0.041 0.000 3.064 206 G HA2 0.318 4.222 3.960 -0.094 0.000 0.286 206 G HA3 0.318 4.222 3.960 -0.094 0.000 0.286 206 G C -0.123 174.731 174.900 -0.076 0.000 0.834 206 G CA -0.404 44.658 45.100 -0.064 0.000 1.856 206 G HN 0.383 nan 8.290 nan 0.000 0.559 207 K N 0.570 120.917 120.400 -0.088 0.000 2.180 207 K HA 0.464 4.727 4.320 -0.094 0.000 0.251 207 K C 0.406 176.934 176.600 -0.120 0.000 1.014 207 K CA -0.058 56.176 56.287 -0.089 0.000 0.913 207 K CB 0.891 33.341 32.500 -0.083 0.000 1.008 207 K HN 0.526 nan 8.250 nan 0.000 0.490 208 S N -0.386 115.255 115.700 -0.099 0.000 2.588 208 S HA 0.513 4.927 4.470 -0.094 0.000 0.275 208 S C -0.940 173.621 174.600 -0.066 0.000 1.130 208 S CA -0.909 57.223 58.200 -0.114 0.000 0.855 208 S CB 2.015 65.157 63.200 -0.096 0.000 1.116 208 S HN 0.424 nan 8.310 nan 0.000 0.472 209 T N 1.707 116.229 114.554 -0.052 0.000 2.937 209 T HA 0.482 4.776 4.350 -0.094 0.000 0.297 209 T C -1.206 173.582 174.700 0.146 0.000 0.991 209 T CA -0.590 61.555 62.100 0.076 0.000 0.990 209 T CB 1.339 70.329 68.868 0.203 0.000 0.991 209 T HN 0.702 nan 8.240 nan 0.000 0.440 210 E N 2.296 122.567 120.200 0.118 0.000 2.214 210 E HA 0.587 4.881 4.350 -0.094 0.000 0.274 210 E C -0.770 175.887 176.600 0.094 0.000 0.977 210 E CA -0.817 55.644 56.400 0.101 0.000 0.827 210 E CB 1.742 31.468 29.700 0.044 0.000 1.130 210 E HN 0.411 nan 8.360 nan 0.000 0.394 211 L N 3.168 124.421 121.223 0.049 0.000 2.342 211 L HA 0.426 4.710 4.340 -0.094 0.000 0.276 211 L C -0.735 176.112 176.870 -0.039 0.000 0.997 211 L CA -0.895 53.919 54.840 -0.042 0.000 0.838 211 L CB 0.862 42.816 42.059 -0.175 0.000 1.224 211 L HN 0.389 nan 8.230 nan 0.000 0.416 212 N N 1.484 120.170 118.700 -0.024 0.000 2.362 212 N HA 0.479 5.162 4.740 -0.094 0.000 0.298 212 N C -0.652 174.846 175.510 -0.020 0.000 1.048 212 N CA -0.470 52.579 53.050 -0.002 0.000 0.858 212 N CB 2.444 40.946 38.487 0.026 0.000 1.218 212 N HN 0.357 nan 8.380 nan 0.000 0.488 213 T N 0.070 114.614 114.554 -0.017 0.000 2.779 213 T HA 0.248 4.542 4.350 -0.094 0.000 0.280 213 T C 1.251 176.041 174.700 0.151 0.000 0.987 213 T CA -0.585 61.484 62.100 -0.051 0.000 0.966 213 T CB 0.947 69.620 68.868 -0.326 0.000 0.933 213 T HN 0.525 nan 8.240 nan 0.000 0.442 214 S N 1.621 117.388 115.700 0.112 0.000 2.492 214 S HA 0.216 4.630 4.470 -0.094 0.000 0.218 214 S C 0.196 174.903 174.600 0.178 0.000 1.016 214 S CA -0.131 58.160 58.200 0.150 0.000 0.916 214 S CB 0.104 63.351 63.200 0.078 0.000 0.791 214 S HN 0.695 nan 8.310 nan 0.000 0.513 215 D N -0.584 119.903 120.400 0.144 0.000 2.837 215 D HA 0.605 5.189 4.640 -0.094 0.000 0.220 215 D C -2.140 174.207 176.300 0.079 0.000 1.236 215 D CA -0.438 53.650 54.000 0.147 0.000 0.838 215 D CB 1.882 42.731 40.800 0.082 0.000 1.647 215 D HN 0.099 nan 8.370 nan 0.000 0.486 216 L N 2.946 124.237 121.223 0.114 0.000 2.476 216 L HA 0.570 4.854 4.340 -0.094 0.000 0.269 216 L C -1.303 175.557 176.870 -0.016 0.000 0.965 216 L CA -0.324 54.464 54.840 -0.088 0.000 0.845 216 L CB 1.543 43.457 42.059 -0.241 0.000 1.259 216 L HN 0.498 nan 8.230 nan 0.000 0.403 217 R N 4.407 124.844 120.500 -0.105 0.000 2.514 217 R HA 0.629 4.913 4.340 -0.094 0.000 0.301 217 R C -1.327 174.888 176.300 -0.141 0.000 0.962 217 R CA -0.555 55.554 56.100 0.015 0.000 0.882 217 R CB 1.810 32.125 30.300 0.025 0.000 1.143 217 R HN 0.373 nan 8.270 nan 0.000 0.452 218 F N 0.918 120.878 119.950 0.016 0.000 2.492 218 F HA 0.211 4.682 4.527 -0.095 0.000 0.327 218 F C 0.449 176.295 175.800 0.077 0.000 1.079 218 F CA -0.362 57.667 58.000 0.048 0.000 0.967 218 F CB 1.793 40.840 39.000 0.079 0.000 1.169 218 F HN 0.515 nan 8.300 nan 0.000 0.472 219 Q N 0.277 120.221 119.800 0.240 0.000 2.459 219 Q HA -0.186 4.098 4.340 -0.094 0.000 0.322 219 Q C 0.779 176.843 176.000 0.105 0.000 1.427 219 Q CA 0.666 56.568 55.803 0.163 0.000 0.861 219 Q CB -1.519 27.325 28.738 0.177 0.000 1.137 219 Q HN 0.891 nan 8.270 nan 0.000 0.394 220 T N -4.292 110.308 114.554 0.076 0.000 3.129 220 T HA 0.375 4.668 4.350 -0.094 0.000 0.251 220 T C 1.349 176.074 174.700 0.042 0.000 1.117 220 T CA 0.705 62.836 62.100 0.052 0.000 1.034 220 T CB 0.773 69.657 68.868 0.027 0.000 0.968 220 T HN 1.059 nan 8.240 nan 0.000 0.526 221 G N 1.015 109.843 108.800 0.047 0.000 2.179 221 G HA2 -0.177 3.727 3.960 -0.094 0.000 0.220 221 G HA3 -0.177 3.727 3.960 -0.094 0.000 0.220 221 G C -0.049 174.875 174.900 0.040 0.000 0.990 221 G CA -0.166 44.955 45.100 0.035 0.000 0.646 221 G HN 0.601 nan 8.290 nan 0.000 0.517 222 L N 1.003 122.264 121.223 0.063 0.000 2.506 222 L HA 0.451 4.735 4.340 -0.094 0.000 0.281 222 L C 1.009 177.944 176.870 0.109 0.000 1.228 222 L CA 0.834 55.737 54.840 0.105 0.000 0.850 222 L CB 0.419 42.604 42.059 0.210 0.000 1.110 222 L HN 0.656 nan 8.230 nan 0.000 0.496 223 E N 0.105 120.383 120.200 0.130 0.000 2.433 223 E HA 0.244 4.538 4.350 -0.094 0.000 0.273 223 E C 0.024 176.729 176.600 0.174 0.000 0.950 223 E CA -0.831 55.629 56.400 0.100 0.000 0.796 223 E CB 1.196 30.921 29.700 0.041 0.000 1.330 223 E HN 0.415 nan 8.360 nan 0.000 0.455 224 E N 0.403 120.655 120.200 0.086 0.000 2.114 224 E HA -0.240 4.054 4.350 -0.094 0.000 0.199 224 E C 1.168 177.843 176.600 0.125 0.000 1.008 224 E CA 2.248 58.694 56.400 0.076 0.000 0.810 224 E CB -0.080 29.614 29.700 -0.010 0.000 0.739 224 E HN 0.490 nan 8.360 nan 0.000 0.456 225 N N 0.744 119.485 118.700 0.068 0.000 2.459 225 N HA -0.099 4.585 4.740 -0.094 0.000 0.181 225 N C 0.557 176.067 175.510 -0.000 0.000 1.046 225 N CA 0.936 54.002 53.050 0.027 0.000 0.904 225 N CB -0.065 38.421 38.487 -0.002 0.000 0.964 225 N HN 0.265 nan 8.380 nan 0.000 0.444 226 D N -0.507 119.894 120.400 0.002 0.000 2.348 226 D HA -0.035 4.549 4.640 -0.094 0.000 0.216 226 D C 0.400 176.446 176.300 -0.424 0.000 0.970 226 D CA 0.576 54.455 54.000 -0.203 0.000 0.889 226 D CB -0.042 40.596 40.800 -0.270 0.000 0.912 226 D HN 0.339 nan 8.370 nan 0.000 0.524 227 F N 0.084 120.014 119.950 -0.033 0.000 2.683 227 F HA 0.126 4.597 4.527 -0.093 0.000 0.306 227 F C 0.968 176.811 175.800 0.072 0.000 1.102 227 F CA -0.790 57.222 58.000 0.021 0.000 1.244 227 F CB 0.086 39.090 39.000 0.006 0.000 1.029 227 F HN -0.270 nan 8.300 nan 0.000 0.545 228 N N 2.626 121.379 118.700 0.088 0.000 2.458 228 N HA -0.071 4.613 4.740 -0.094 0.000 0.258 228 N C 1.338 176.749 175.510 -0.165 0.000 1.219 228 N CA 0.305 53.353 53.050 -0.004 0.000 0.902 228 N CB 0.895 39.355 38.487 -0.045 0.000 1.076 228 N HN 0.428 nan 8.380 nan 0.000 0.455 229 K N 2.740 122.920 120.400 -0.366 0.000 2.281 229 K HA -0.121 4.143 4.320 -0.094 0.000 0.203 229 K C 0.594 176.938 176.600 -0.427 0.000 1.046 229 K CA 1.193 57.075 56.287 -0.676 0.000 0.938 229 K CB 0.026 31.718 32.500 -1.347 0.000 0.737 229 K HN 0.379 nan 8.250 nan 0.000 0.458 230 N N 1.298 119.829 118.700 -0.280 0.000 2.512 230 N HA -0.081 4.603 4.740 -0.094 0.000 0.183 230 N C 1.730 177.117 175.510 -0.205 0.000 1.073 230 N CA 1.151 54.075 53.050 -0.209 0.000 0.911 230 N CB 0.173 38.575 38.487 -0.143 0.000 0.964 230 N HN 0.377 nan 8.380 nan 0.000 0.447 231 V N -1.704 118.082 119.914 -0.215 0.000 2.970 231 V HA -0.022 4.042 4.120 -0.094 0.000 0.260 231 V C 1.956 177.890 176.094 -0.267 0.000 1.100 231 V CA 0.874 63.047 62.300 -0.211 0.000 1.122 231 V CB -0.790 30.910 31.823 -0.204 0.000 0.721 231 V HN 0.096 nan 8.190 nan 0.000 0.483 232 L N 0.060 121.087 121.223 -0.326 0.000 2.042 232 L HA -0.146 4.138 4.340 -0.094 0.000 0.210 232 L C 2.628 179.016 176.870 -0.804 0.000 1.076 232 L CA 2.000 56.563 54.840 -0.462 0.000 0.749 232 L CB -0.579 41.253 42.059 -0.379 0.000 0.893 232 L HN 0.290 nan 8.230 nan 0.000 0.432 233 K N 0.068 120.078 120.400 -0.649 0.000 2.569 233 K HA 0.092 4.356 4.320 -0.094 0.000 0.193 233 K C -0.154 176.285 176.600 -0.268 0.000 1.026 233 K CA -0.002 55.968 56.287 -0.528 0.000 1.093 233 K CB 0.119 32.469 32.500 -0.250 0.000 0.849 233 K HN 0.258 nan 8.250 nan 0.000 0.509 234 R N 0.000 120.350 120.500 -0.250 0.000 2.786 234 R HA 0.000 4.284 4.340 -0.094 0.000 0.208 234 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 234 R CB 0.000 30.249 30.300 -0.084 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535