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 2bkg_1_B DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN AEDTYGDTPL HLAARVGHLE DATA SEQUENCE IVEVLLKNGA DVNALDFSGS TPLHLAAKRG HLEIVEVLLK YGADVNADDT DATA SEQUENCE IGSTPLHLAA DTGHLEIVEV LLKYGADVNA QDKFGKTAFD ISIDNGNEDL DATA SEQUENCE AEILQ 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.603 174.600 0.006 0.000 1.055 12 S CA 0.000 58.205 58.200 0.008 0.000 1.107 12 S CB 0.000 63.205 63.200 0.008 0.000 0.593 13 D N 0.783 121.186 120.400 0.005 0.000 2.092 13 D HA -0.029 4.611 4.640 -0.000 0.000 0.193 13 D C 1.866 178.168 176.300 0.003 0.000 0.994 13 D CA 2.033 56.035 54.000 0.003 0.000 0.828 13 D CB -0.205 40.597 40.800 0.003 0.000 0.963 13 D HN 0.440 nan 8.370 nan 0.000 0.450 14 L N -0.207 121.018 121.223 0.003 0.000 2.072 14 L HA 0.030 4.369 4.340 -0.000 0.000 0.205 14 L C 2.622 179.494 176.870 0.004 0.000 1.079 14 L CA 1.162 56.003 54.840 0.003 0.000 0.752 14 L CB -1.122 40.938 42.059 0.002 0.000 0.906 14 L HN 0.172 nan 8.230 nan 0.000 0.436 15 G N 0.658 109.462 108.800 0.006 0.000 2.599 15 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.219 15 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.219 15 G C 1.659 176.563 174.900 0.008 0.000 1.193 15 G CA 1.374 46.478 45.100 0.008 0.000 0.778 15 G HN 0.320 nan 8.290 nan 0.000 0.589 16 K N 0.482 120.886 120.400 0.007 0.000 2.103 16 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 16 K C 2.498 179.103 176.600 0.008 0.000 1.048 16 K CA 1.468 57.760 56.287 0.008 0.000 0.930 16 K CB -0.164 32.340 32.500 0.007 0.000 0.716 16 K HN 0.257 nan 8.250 nan 0.000 0.444 17 K N 0.362 120.765 120.400 0.005 0.000 2.097 17 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 17 K C 2.113 178.713 176.600 0.001 0.000 1.050 17 K CA 0.873 57.161 56.287 0.002 0.000 0.938 17 K CB -0.134 32.366 32.500 -0.000 0.000 0.718 17 K HN 0.130 nan 8.250 nan 0.000 0.442 18 L N 1.575 122.799 121.223 0.001 0.000 2.056 18 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 18 L C 1.922 178.795 176.870 0.004 0.000 1.078 18 L CA 1.389 56.228 54.840 -0.001 0.000 0.749 18 L CB -0.355 41.704 42.059 -0.000 0.000 0.901 18 L HN 0.067 nan 8.230 nan 0.000 0.433 19 L N -0.557 120.672 121.223 0.010 0.000 1.989 19 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 19 L C 2.536 179.418 176.870 0.020 0.000 1.071 19 L CA 1.844 56.695 54.840 0.018 0.000 0.749 19 L CB -0.639 41.433 42.059 0.022 0.000 0.890 19 L HN 0.327 nan 8.230 nan 0.000 0.431 20 E N -0.138 120.072 120.200 0.015 0.000 2.106 20 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 20 E C 2.300 178.904 176.600 0.006 0.000 0.984 20 E CA 1.021 57.430 56.400 0.015 0.000 0.806 20 E CB -0.218 29.489 29.700 0.012 0.000 0.750 20 E HN 0.507 nan 8.360 nan 0.000 0.458 21 A N 1.660 124.477 122.820 -0.005 0.000 1.902 21 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 21 A C 2.411 179.975 177.584 -0.033 0.000 1.181 21 A CA 1.721 53.744 52.037 -0.023 0.000 0.623 21 A CB -0.647 18.337 19.000 -0.026 0.000 0.818 21 A HN 0.292 nan 8.150 nan 0.000 0.443 22 A N -0.579 122.236 122.820 -0.009 0.000 1.902 22 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 22 A C 2.275 179.897 177.584 0.064 0.000 1.181 22 A CA 1.623 53.664 52.037 0.007 0.000 0.623 22 A CB -0.510 18.500 19.000 0.016 0.000 0.818 22 A HN 0.514 nan 8.150 nan 0.000 0.443 23 R N -0.486 120.054 120.500 0.067 0.000 2.081 23 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 23 R C 2.054 178.452 176.300 0.164 0.000 1.131 23 R CA 1.358 57.526 56.100 0.114 0.000 0.960 23 R CB -0.300 30.039 30.300 0.066 0.000 0.856 23 R HN 0.458 nan 8.270 nan 0.000 0.436 24 A N -0.540 122.304 122.820 0.041 0.000 2.208 24 A HA 0.171 4.491 4.320 -0.000 0.000 0.209 24 A C 1.241 178.671 177.584 -0.257 0.000 1.161 24 A CA 0.837 52.868 52.037 -0.011 0.000 0.782 24 A CB -0.068 18.916 19.000 -0.026 0.000 0.816 24 A HN 0.561 nan 8.150 nan 0.000 0.477 25 G N -0.865 107.625 108.800 -0.517 0.000 2.147 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 25 G C -0.023 174.651 174.900 -0.378 0.000 1.005 25 G CA 0.289 44.834 45.100 -0.925 0.000 0.713 25 G HN 0.633 nan 8.290 nan 0.000 0.515 26 Q N 0.902 120.574 119.800 -0.214 0.000 2.553 26 Q HA 0.292 4.632 4.340 -0.000 0.000 0.221 26 Q C 1.381 177.324 176.000 -0.095 0.000 1.219 26 Q CA 0.094 55.822 55.803 -0.125 0.000 0.955 26 Q CB 0.482 29.170 28.738 -0.083 0.000 1.399 26 Q HN 0.609 nan 8.270 nan 0.000 0.551 27 D N 1.098 121.441 120.400 -0.094 0.000 2.144 27 D HA -0.225 4.414 4.640 -0.000 0.000 0.200 27 D C 0.812 177.084 176.300 -0.047 0.000 0.978 27 D CA 1.045 55.004 54.000 -0.068 0.000 0.833 27 D CB 0.136 40.899 40.800 -0.061 0.000 0.961 27 D HN 0.348 nan 8.370 nan 0.000 0.470 28 D N 0.290 120.664 120.400 -0.043 0.000 2.097 28 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 28 D C 1.893 178.176 176.300 -0.029 0.000 0.989 28 D CA 1.314 55.295 54.000 -0.031 0.000 0.827 28 D CB -0.031 40.752 40.800 -0.028 0.000 0.966 28 D HN 0.117 nan 8.370 nan 0.000 0.456 29 E N -0.283 119.897 120.200 -0.033 0.000 2.077 29 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 29 E C 2.061 178.646 176.600 -0.025 0.000 0.989 29 E CA 0.684 57.067 56.400 -0.028 0.000 0.800 29 E CB -0.341 29.341 29.700 -0.030 0.000 0.746 29 E HN 0.117 nan 8.360 nan 0.000 0.452 30 V N 0.712 120.607 119.914 -0.032 0.000 2.332 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 30 V C 2.486 178.567 176.094 -0.022 0.000 1.055 30 V CA 2.298 64.582 62.300 -0.027 0.000 1.038 30 V CB -0.448 31.354 31.823 -0.034 0.000 0.651 30 V HN 0.253 nan 8.190 nan 0.000 0.450 31 R N -0.747 119.740 120.500 -0.022 0.000 2.073 31 R HA -0.096 4.243 4.340 -0.000 0.000 0.234 31 R C 2.257 178.549 176.300 -0.013 0.000 1.134 31 R CA 1.721 57.810 56.100 -0.017 0.000 0.952 31 R CB -0.385 29.905 30.300 -0.017 0.000 0.850 31 R HN 0.433 nan 8.270 nan 0.000 0.433 32 I N 0.745 121.307 120.570 -0.014 0.000 2.142 32 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 32 I C 2.200 178.311 176.117 -0.009 0.000 1.078 32 I CA 1.329 62.623 61.300 -0.011 0.000 1.343 32 I CB -0.180 37.813 38.000 -0.011 0.000 1.046 32 I HN 0.144 nan 8.210 nan 0.000 0.405 33 L N -0.568 120.649 121.223 -0.010 0.000 2.079 33 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 33 L C 2.568 179.434 176.870 -0.006 0.000 1.081 33 L CA 1.530 56.365 54.840 -0.007 0.000 0.752 33 L CB -0.392 41.662 42.059 -0.008 0.000 0.896 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 M N -1.299 118.297 119.600 -0.007 0.000 2.236 34 M HA -0.111 4.369 4.480 -0.000 0.000 0.266 34 M C 2.478 178.776 176.300 -0.003 0.000 1.070 34 M CA 1.467 56.764 55.300 -0.005 0.000 1.137 34 M CB -0.309 32.287 32.600 -0.007 0.000 1.378 34 M HN 0.299 nan 8.290 nan 0.000 0.426 35 A N 0.772 123.590 122.820 -0.004 0.000 1.933 35 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 35 A C 1.535 179.118 177.584 -0.002 0.000 1.175 35 A CA 1.726 53.762 52.037 -0.003 0.000 0.628 35 A CB -1.092 17.905 19.000 -0.003 0.000 0.814 35 A HN 0.620 nan 8.150 nan 0.000 0.444 36 N N -0.833 117.866 118.700 -0.002 0.000 2.501 36 N HA 0.245 4.985 4.740 -0.000 0.000 0.195 36 N C 0.845 176.355 175.510 -0.000 0.000 1.213 36 N CA 0.349 53.398 53.050 -0.001 0.000 0.864 36 N CB 0.050 38.536 38.487 -0.002 0.000 0.999 36 N HN 0.650 nan 8.380 nan 0.000 0.454 37 G N 0.061 108.861 108.800 0.000 0.000 2.159 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.227 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.227 37 G C 0.196 175.098 174.900 0.002 0.000 0.986 37 G CA -0.100 45.001 45.100 0.002 0.000 0.651 37 G HN 0.470 nan 8.290 nan 0.000 0.523 38 A N 0.336 123.157 122.820 0.001 0.000 2.520 38 A HA 0.476 4.795 4.320 -0.000 0.000 0.245 38 A C 0.464 178.050 177.584 0.003 0.000 1.072 38 A CA 0.729 52.767 52.037 0.002 0.000 0.761 38 A CB 0.317 19.317 19.000 0.000 0.000 1.004 38 A HN 0.562 nan 8.150 nan 0.000 0.499 39 D N 2.490 122.893 120.400 0.006 0.000 2.358 39 D HA 0.061 4.700 4.640 -0.000 0.000 0.258 39 D C 0.999 177.303 176.300 0.007 0.000 1.223 39 D CA 0.127 54.132 54.000 0.008 0.000 0.886 39 D CB 1.177 41.985 40.800 0.012 0.000 1.120 39 D HN 0.188 nan 8.370 nan 0.000 0.482 40 V N 4.570 124.486 119.914 0.004 0.000 2.720 40 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 40 V C 0.844 176.939 176.094 0.002 0.000 1.082 40 V CA 1.353 63.651 62.300 -0.002 0.000 1.101 40 V CB -0.351 31.467 31.823 -0.008 0.000 0.693 40 V HN 0.552 nan 8.190 nan 0.000 0.479 41 N N 1.068 119.774 118.700 0.010 0.000 2.376 41 N HA 0.307 5.046 4.740 -0.000 0.000 0.249 41 N C 0.231 175.757 175.510 0.027 0.000 1.140 41 N CA 0.557 53.618 53.050 0.019 0.000 0.870 41 N CB 0.657 39.157 38.487 0.023 0.000 1.124 41 N HN 0.497 nan 8.380 nan 0.000 0.505 42 A N 0.791 123.624 122.820 0.021 0.000 2.466 42 A HA 0.130 4.450 4.320 -0.000 0.000 0.238 42 A C 0.435 178.032 177.584 0.021 0.000 1.074 42 A CA 0.265 52.315 52.037 0.021 0.000 0.774 42 A CB 0.649 19.658 19.000 0.015 0.000 1.015 42 A HN 0.268 nan 8.150 nan 0.000 0.498 43 E N 0.248 120.456 120.200 0.014 0.000 2.212 43 E HA 0.340 4.690 4.350 -0.000 0.000 0.268 43 E C -0.889 175.695 176.600 -0.027 0.000 0.902 43 E CA -0.788 55.603 56.400 -0.016 0.000 0.779 43 E CB 1.461 31.146 29.700 -0.024 0.000 1.172 43 E HN 0.829 nan 8.360 nan 0.000 0.409 44 D N 0.153 120.522 120.400 -0.051 0.000 2.440 44 D HA -0.038 4.602 4.640 -0.000 0.000 0.269 44 D C 1.128 177.369 176.300 -0.098 0.000 1.249 44 D CA -0.242 53.736 54.000 -0.037 0.000 1.055 44 D CB -0.051 40.767 40.800 0.030 0.000 1.104 44 D HN 0.410 nan 8.370 nan 0.000 0.561 45 T N -3.991 110.470 114.554 -0.154 0.000 3.072 45 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 45 T C 1.112 175.605 174.700 -0.346 0.000 1.127 45 T CA 0.663 62.610 62.100 -0.255 0.000 1.107 45 T CB -0.712 67.916 68.868 -0.399 0.000 0.910 45 T HN 0.450 nan 8.240 nan 0.000 0.513 46 Y N 1.068 121.274 120.300 -0.157 0.000 2.485 46 Y HA 0.482 5.032 4.550 -0.000 0.000 0.260 46 Y C 1.950 177.307 175.900 -0.905 0.000 1.173 46 Y CA -0.373 57.566 58.100 -0.269 0.000 1.252 46 Y CB 0.145 38.497 38.460 -0.180 0.000 1.123 46 Y HN 0.346 nan 8.280 nan 0.000 0.524 47 G N 0.147 108.261 108.800 -1.143 0.000 2.148 47 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 47 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 47 G C -0.364 174.165 174.900 -0.618 0.000 0.981 47 G CA 0.055 44.301 45.100 -1.424 0.000 0.670 47 G HN 0.321 nan 8.290 nan 0.000 0.528 48 D N 1.486 121.635 120.400 -0.420 0.000 2.264 48 D HA 0.450 5.090 4.640 -0.000 0.000 0.250 48 D C 1.218 177.503 176.300 -0.026 0.000 1.113 48 D CA 0.834 54.630 54.000 -0.340 0.000 0.871 48 D CB 1.348 41.995 40.800 -0.255 0.000 1.167 48 D HN 0.423 nan 8.370 nan 0.000 0.447 49 T N -0.632 114.074 114.554 0.254 0.000 2.847 49 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 49 T C -1.869 172.902 174.700 0.118 0.000 0.984 49 T CA -1.629 60.571 62.100 0.168 0.000 0.988 49 T CB 1.571 70.533 68.868 0.156 0.000 1.040 49 T HN -0.041 nan 8.240 nan 0.000 0.528 50 P HA -0.062 nan 4.420 nan 0.000 0.218 50 P C 1.603 178.913 177.300 0.018 0.000 1.148 50 P CA 0.338 63.457 63.100 0.031 0.000 0.822 50 P CB -0.057 31.649 31.700 0.010 0.000 0.784 51 L N -1.160 120.053 121.223 -0.018 0.000 2.056 51 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 51 L C 2.153 178.985 176.870 -0.063 0.000 1.078 51 L CA 1.997 56.791 54.840 -0.077 0.000 0.749 51 L CB -1.415 40.554 42.059 -0.149 0.000 0.901 51 L HN 0.017 nan 8.230 nan 0.000 0.433 52 H N -0.848 118.208 119.070 -0.024 0.000 2.290 52 H HA -0.163 4.392 4.556 -0.000 0.000 0.298 52 H C 2.199 177.517 175.328 -0.017 0.000 1.087 52 H CA 2.344 58.381 56.048 -0.018 0.000 1.291 52 H CB -0.262 29.485 29.762 -0.025 0.000 1.369 52 H HN 0.277 nan 8.280 nan 0.000 0.492 53 L N -0.217 121.080 121.223 0.123 0.000 2.046 53 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 53 L C 2.773 179.666 176.870 0.040 0.000 1.077 53 L CA 0.916 55.795 54.840 0.064 0.000 0.747 53 L CB -0.630 41.461 42.059 0.054 0.000 0.896 53 L HN 0.359 nan 8.230 nan 0.000 0.432 54 A N 0.182 123.023 122.820 0.036 0.000 1.898 54 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 54 A C 2.544 180.099 177.584 -0.049 0.000 1.181 54 A CA 1.610 53.660 52.037 0.023 0.000 0.620 54 A CB -0.582 18.436 19.000 0.030 0.000 0.819 54 A HN 0.390 nan 8.150 nan 0.000 0.442 55 A N -0.307 122.498 122.820 -0.025 0.000 1.930 55 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 55 A C 2.227 179.842 177.584 0.053 0.000 1.175 55 A CA 1.715 53.744 52.037 -0.014 0.000 0.627 55 A CB -0.449 18.543 19.000 -0.013 0.000 0.815 55 A HN 0.562 nan 8.150 nan 0.000 0.443 56 R N 0.012 120.547 120.500 0.058 0.000 2.066 56 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 56 R C 1.947 178.308 176.300 0.101 0.000 1.131 56 R CA 2.075 58.231 56.100 0.093 0.000 0.955 56 R CB -0.392 29.938 30.300 0.051 0.000 0.851 56 R HN 0.457 nan 8.270 nan 0.000 0.432 57 V N -3.144 116.731 119.914 -0.065 0.000 2.871 57 V HA 0.321 4.440 4.120 -0.000 0.000 0.256 57 V C 1.246 177.008 176.094 -0.553 0.000 1.082 57 V CA 0.965 63.145 62.300 -0.200 0.000 1.105 57 V CB 0.059 31.734 31.823 -0.247 0.000 0.713 57 V HN 0.555 nan 8.190 nan 0.000 0.473 58 G N -0.134 108.220 108.800 -0.743 0.000 2.154 58 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.186 58 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.186 58 G C -0.182 174.362 174.900 -0.593 0.000 1.000 58 G CA 0.077 44.506 45.100 -1.118 0.000 0.664 58 G HN 0.746 nan 8.290 nan 0.000 0.513 59 H N 0.487 119.420 119.070 -0.228 0.000 3.014 59 H HA 0.412 4.968 4.556 -0.000 0.000 0.266 59 H C 1.612 176.870 175.328 -0.117 0.000 1.455 59 H CA -0.471 55.493 56.048 -0.140 0.000 1.402 59 H CB 1.098 30.801 29.762 -0.097 0.000 1.626 59 H HN 0.173 nan 8.280 nan 0.000 0.520 60 L N 2.294 123.508 121.223 -0.014 0.000 2.079 60 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 60 L C 2.167 179.025 176.870 -0.020 0.000 1.081 60 L CA 1.808 56.630 54.840 -0.030 0.000 0.752 60 L CB -0.220 41.821 42.059 -0.029 0.000 0.896 60 L HN 0.604 nan 8.230 nan 0.000 0.433 61 E N -0.656 119.542 120.200 -0.004 0.000 2.077 61 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 61 E C 2.125 178.707 176.600 -0.029 0.000 0.989 61 E CA 1.567 57.956 56.400 -0.018 0.000 0.800 61 E CB -0.010 29.677 29.700 -0.021 0.000 0.746 61 E HN 0.507 nan 8.360 nan 0.000 0.452 62 I N 0.529 121.088 120.570 -0.019 0.000 2.252 62 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 62 I C 2.433 178.521 176.117 -0.049 0.000 1.102 62 I CA 0.724 62.007 61.300 -0.030 0.000 1.385 62 I CB -1.117 36.879 38.000 -0.006 0.000 1.064 62 I HN 0.102 nan 8.210 nan 0.000 0.414 63 V N 1.245 121.127 119.914 -0.053 0.000 2.324 63 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 63 V C 2.514 178.514 176.094 -0.157 0.000 1.060 63 V CA 1.883 64.121 62.300 -0.103 0.000 1.042 63 V CB -0.679 31.083 31.823 -0.103 0.000 0.650 63 V HN 0.451 nan 8.190 nan 0.000 0.450 64 E N -0.491 119.634 120.200 -0.124 0.000 2.072 64 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 64 E C 2.279 178.810 176.600 -0.116 0.000 0.985 64 E CA 1.291 57.606 56.400 -0.140 0.000 0.801 64 E CB -0.176 29.489 29.700 -0.058 0.000 0.750 64 E HN 0.457 nan 8.360 nan 0.000 0.452 65 V N 1.658 121.527 119.914 -0.075 0.000 2.343 65 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 65 V C 2.302 178.357 176.094 -0.065 0.000 1.051 65 V CA 1.524 63.793 62.300 -0.052 0.000 1.036 65 V CB -0.400 31.398 31.823 -0.041 0.000 0.654 65 V HN 0.248 nan 8.190 nan 0.000 0.451 66 L N -0.997 120.173 121.223 -0.087 0.000 2.027 66 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 66 L C 2.402 179.203 176.870 -0.115 0.000 1.074 66 L CA 1.417 56.205 54.840 -0.086 0.000 0.745 66 L CB -0.562 41.446 42.059 -0.085 0.000 0.898 66 L HN 0.269 nan 8.230 nan 0.000 0.433 67 L N -0.204 120.892 121.223 -0.212 0.000 2.079 67 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 67 L C 2.593 179.394 176.870 -0.114 0.000 1.081 67 L CA 1.410 56.065 54.840 -0.310 0.000 0.752 67 L CB -0.442 41.097 42.059 -0.866 0.000 0.896 67 L HN 0.237 nan 8.230 nan 0.000 0.433 68 K N -0.332 120.032 120.400 -0.060 0.000 2.211 68 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 68 K C 1.077 177.697 176.600 0.033 0.000 1.050 68 K CA 0.743 57.062 56.287 0.052 0.000 0.945 68 K CB -0.051 32.476 32.500 0.046 0.000 0.732 68 K HN 0.357 nan 8.250 nan 0.000 0.451 69 N N 0.037 118.736 118.700 -0.000 0.000 2.279 69 N HA 0.031 4.771 4.740 -0.000 0.000 0.226 69 N C 0.237 175.749 175.510 0.002 0.000 1.126 69 N CA 0.518 53.569 53.050 0.002 0.000 0.846 69 N CB 1.400 39.882 38.487 -0.008 0.000 1.050 69 N HN 0.318 nan 8.380 nan 0.000 0.502 70 G N 0.650 109.455 108.800 0.009 0.000 2.132 70 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.234 70 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.234 70 G C 0.284 175.182 174.900 -0.003 0.000 0.989 70 G CA 0.015 45.123 45.100 0.014 0.000 0.676 70 G HN 0.518 nan 8.290 nan 0.000 0.522 71 A N 0.123 122.926 122.820 -0.029 0.000 2.540 71 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 71 A C 0.607 178.167 177.584 -0.040 0.000 1.061 71 A CA 0.796 52.806 52.037 -0.045 0.000 0.758 71 A CB 0.299 19.250 19.000 -0.081 0.000 0.991 71 A HN 0.588 nan 8.150 nan 0.000 0.502 72 D N 2.681 123.061 120.400 -0.032 0.000 2.342 72 D HA 0.074 4.714 4.640 -0.000 0.000 0.260 72 D C 1.033 177.296 176.300 -0.062 0.000 1.278 72 D CA 0.122 54.106 54.000 -0.026 0.000 0.910 72 D CB 0.929 41.726 40.800 -0.006 0.000 1.079 72 D HN 0.179 nan 8.370 nan 0.000 0.496 73 V N 4.571 124.456 119.914 -0.049 0.000 2.688 73 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 73 V C 0.924 176.969 176.094 -0.082 0.000 1.084 73 V CA 1.417 63.674 62.300 -0.073 0.000 1.103 73 V CB -0.279 31.531 31.823 -0.021 0.000 0.688 73 V HN 0.538 nan 8.190 nan 0.000 0.480 74 N N 0.439 119.112 118.700 -0.045 0.000 2.328 74 N HA 0.318 5.057 4.740 -0.000 0.000 0.247 74 N C 0.161 175.677 175.510 0.010 0.000 1.165 74 N CA 0.531 53.568 53.050 -0.021 0.000 0.873 74 N CB 0.743 39.233 38.487 0.005 0.000 1.125 74 N HN 0.446 nan 8.380 nan 0.000 0.513 75 A N 0.797 123.600 122.820 -0.028 0.000 2.531 75 A HA 0.261 4.581 4.320 -0.000 0.000 0.236 75 A C 0.238 177.952 177.584 0.216 0.000 1.062 75 A CA 0.254 52.329 52.037 0.064 0.000 0.760 75 A CB 0.226 19.249 19.000 0.038 0.000 0.995 75 A HN 0.313 nan 8.150 nan 0.000 0.501 76 L N 2.942 124.308 121.223 0.239 0.000 2.305 76 L HA 0.307 4.646 4.340 -0.000 0.000 0.284 76 L C -0.141 176.816 176.870 0.145 0.000 1.013 76 L CA -0.961 54.016 54.840 0.227 0.000 0.819 76 L CB 1.498 43.654 42.059 0.162 0.000 1.227 76 L HN 0.958 nan 8.230 nan 0.000 0.417 77 D N 1.587 121.963 120.400 -0.039 0.000 2.414 77 D HA 0.033 4.673 4.640 -0.000 0.000 0.251 77 D C 0.694 176.996 176.300 0.003 0.000 1.252 77 D CA -0.255 53.579 54.000 -0.276 0.000 0.999 77 D CB 0.546 41.022 40.800 -0.541 0.000 1.093 77 D HN 0.226 nan 8.370 nan 0.000 0.515 78 F N -0.868 119.066 119.950 -0.025 0.000 2.771 78 F HA 0.055 4.582 4.527 -0.001 0.000 0.299 78 F C 2.226 178.023 175.800 -0.004 0.000 1.177 78 F CA 0.413 58.413 58.000 -0.000 0.000 1.450 78 F CB -1.204 37.806 39.000 0.017 0.000 1.114 78 F HN 0.392 nan 8.300 nan 0.000 0.587 79 S N -1.136 114.630 115.700 0.111 0.000 2.575 79 S HA 0.400 4.870 4.470 -0.000 0.000 0.215 79 S C 1.733 176.332 174.600 -0.001 0.000 0.966 79 S CA 0.344 58.568 58.200 0.040 0.000 0.911 79 S CB -0.211 62.982 63.200 -0.011 0.000 0.780 79 S HN 0.512 nan 8.310 nan 0.000 0.514 80 G N 0.617 109.435 108.800 0.031 0.000 2.159 80 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 80 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 80 G C 0.036 174.933 174.900 -0.005 0.000 0.977 80 G CA 0.107 45.221 45.100 0.022 0.000 0.652 80 G HN 0.658 nan 8.290 nan 0.000 0.531 81 S N 0.965 116.653 115.700 -0.019 0.000 2.537 81 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 81 S C 0.677 175.485 174.600 0.348 0.000 1.272 81 S CA 0.223 58.449 58.200 0.042 0.000 1.050 81 S CB 1.602 64.788 63.200 -0.024 0.000 0.961 81 S HN 1.035 nan 8.310 nan 0.000 0.496 82 T N 0.486 115.379 114.554 0.564 0.000 2.927 82 T HA 0.398 4.748 4.350 -0.000 0.000 0.281 82 T C -2.248 172.574 174.700 0.204 0.000 0.998 82 T CA -2.098 60.196 62.100 0.324 0.000 1.019 82 T CB 0.723 69.669 68.868 0.131 0.000 1.061 82 T HN 0.134 nan 8.240 nan 0.000 0.518 83 P HA -0.068 nan 4.420 nan 0.000 0.216 83 P C 1.647 178.939 177.300 -0.012 0.000 1.150 83 P CA 0.362 63.406 63.100 -0.093 0.000 0.843 83 P CB -0.053 31.501 31.700 -0.244 0.000 0.787 84 L N -1.090 120.102 121.223 -0.052 0.000 2.046 84 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 84 L C 2.187 179.041 176.870 -0.025 0.000 1.077 84 L CA 2.007 56.802 54.840 -0.075 0.000 0.747 84 L CB -1.364 40.607 42.059 -0.146 0.000 0.896 84 L HN 0.040 nan 8.230 nan 0.000 0.432 85 H N -0.975 118.111 119.070 0.028 0.000 2.319 85 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 85 H C 2.154 177.501 175.328 0.033 0.000 1.097 85 H CA 2.254 58.326 56.048 0.040 0.000 1.285 85 H CB -0.191 29.604 29.762 0.054 0.000 1.368 85 H HN 0.325 nan 8.280 nan 0.000 0.495 86 L N -0.412 120.917 121.223 0.176 0.000 2.109 86 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 86 L C 2.787 179.695 176.870 0.064 0.000 1.086 86 L CA 0.709 55.615 54.840 0.109 0.000 0.760 86 L CB -0.415 41.716 42.059 0.120 0.000 0.910 86 L HN 0.323 nan 8.230 nan 0.000 0.437 87 A N 0.244 123.099 122.820 0.058 0.000 1.898 87 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 87 A C 2.552 180.102 177.584 -0.056 0.000 1.181 87 A CA 1.535 53.599 52.037 0.044 0.000 0.620 87 A CB -0.607 18.415 19.000 0.036 0.000 0.819 87 A HN 0.361 nan 8.150 nan 0.000 0.442 88 A N -0.103 122.703 122.820 -0.024 0.000 1.877 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 88 A C 2.144 179.718 177.584 -0.016 0.000 1.186 88 A CA 1.964 53.986 52.037 -0.026 0.000 0.620 88 A CB -0.486 18.528 19.000 0.023 0.000 0.822 88 A HN 0.521 nan 8.150 nan 0.000 0.443 89 K N -0.597 119.818 120.400 0.025 0.000 2.097 89 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 89 K C 1.637 178.231 176.600 -0.008 0.000 1.049 89 K CA 1.205 57.521 56.287 0.049 0.000 0.933 89 K CB -0.071 32.461 32.500 0.052 0.000 0.717 89 K HN 0.339 nan 8.250 nan 0.000 0.442 90 R N -0.798 119.596 120.500 -0.178 0.000 2.317 90 R HA 0.072 4.411 4.340 -0.000 0.000 0.208 90 R C 0.702 176.525 176.300 -0.794 0.000 0.914 90 R CA 0.717 56.587 56.100 -0.384 0.000 1.060 90 R CB 0.667 30.711 30.300 -0.427 0.000 1.015 90 R HN 0.453 nan 8.270 nan 0.000 0.498 91 G N 1.752 110.014 108.800 -0.897 0.000 2.160 91 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.244 91 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.244 91 G C -0.437 174.092 174.900 -0.620 0.000 1.022 91 G CA 0.058 44.400 45.100 -1.264 0.000 0.741 91 G HN 0.586 nan 8.290 nan 0.000 0.508 92 H N -0.332 118.592 119.070 -0.244 0.000 2.882 92 H HA 0.397 4.952 4.556 -0.000 0.000 0.258 92 H C 1.598 176.858 175.328 -0.113 0.000 1.579 92 H CA -0.549 55.412 56.048 -0.146 0.000 1.340 92 H CB 0.962 30.654 29.762 -0.116 0.000 1.645 92 H HN 0.200 nan 8.280 nan 0.000 0.541 93 L N 2.125 123.343 121.223 -0.009 0.000 2.012 93 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 93 L C 1.595 178.469 176.870 0.008 0.000 1.073 93 L CA 1.916 56.749 54.840 -0.011 0.000 0.748 93 L CB -0.024 42.035 42.059 -0.001 0.000 0.891 93 L HN 0.461 nan 8.230 nan 0.000 0.431 94 E N -0.374 119.836 120.200 0.017 0.000 2.150 94 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 94 E C 2.196 178.797 176.600 0.002 0.000 0.985 94 E CA 1.418 57.826 56.400 0.013 0.000 0.814 94 E CB -0.260 29.447 29.700 0.012 0.000 0.752 94 E HN 0.563 nan 8.360 nan 0.000 0.466 95 I N -0.111 120.459 120.570 0.001 0.000 2.233 95 I HA -0.229 3.940 4.170 -0.000 0.000 0.243 95 I C 2.011 178.109 176.117 -0.031 0.000 1.093 95 I CA 0.556 61.844 61.300 -0.019 0.000 1.380 95 I CB -0.217 37.776 38.000 -0.012 0.000 1.067 95 I HN -0.003 nan 8.210 nan 0.000 0.413 96 V N 1.127 121.026 119.914 -0.025 0.000 2.278 96 V HA -0.352 3.767 4.120 -0.000 0.000 0.251 96 V C 2.395 178.439 176.094 -0.083 0.000 1.062 96 V CA 2.201 64.468 62.300 -0.055 0.000 1.038 96 V CB -0.728 31.068 31.823 -0.045 0.000 0.646 96 V HN 0.473 nan 8.190 nan 0.000 0.447 97 E N -0.700 119.474 120.200 -0.042 0.000 2.077 97 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 97 E C 2.244 178.825 176.600 -0.031 0.000 0.989 97 E CA 1.531 57.912 56.400 -0.031 0.000 0.800 97 E CB -0.317 29.399 29.700 0.027 0.000 0.746 97 E HN 0.459 nan 8.360 nan 0.000 0.452 98 V N 1.021 120.936 119.914 0.001 0.000 2.548 98 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 98 V C 1.985 178.119 176.094 0.068 0.000 1.055 98 V CA 1.129 63.469 62.300 0.067 0.000 1.065 98 V CB -0.117 31.736 31.823 0.049 0.000 0.681 98 V HN 0.217 nan 8.190 nan 0.000 0.462 99 L N -0.822 120.377 121.223 -0.040 0.000 2.056 99 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 99 L C 2.400 179.221 176.870 -0.080 0.000 1.078 99 L CA 1.575 56.378 54.840 -0.063 0.000 0.749 99 L CB -0.457 41.542 42.059 -0.100 0.000 0.901 99 L HN 0.294 nan 8.230 nan 0.000 0.433 100 L N -0.224 120.868 121.223 -0.219 0.000 2.046 100 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 100 L C 2.703 179.393 176.870 -0.300 0.000 1.077 100 L CA 1.327 55.878 54.840 -0.481 0.000 0.747 100 L CB -0.504 40.892 42.059 -1.104 0.000 0.896 100 L HN 0.261 nan 8.230 nan 0.000 0.432 101 K N -0.194 120.142 120.400 -0.106 0.000 2.097 101 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 101 K C 1.445 178.064 176.600 0.032 0.000 1.049 101 K CA 1.492 57.808 56.287 0.048 0.000 0.933 101 K CB -0.052 32.501 32.500 0.088 0.000 0.717 101 K HN 0.255 nan 8.250 nan 0.000 0.442 102 Y N -0.111 120.161 120.300 -0.046 0.000 2.495 102 Y HA 0.138 4.688 4.550 -0.000 0.000 0.293 102 Y C 0.988 176.867 175.900 -0.035 0.000 1.186 102 Y CA 0.380 58.461 58.100 -0.032 0.000 1.266 102 Y CB 0.817 39.254 38.460 -0.039 0.000 1.101 102 Y HN 0.351 nan 8.280 nan 0.000 0.517 103 G N -0.056 108.787 108.800 0.071 0.000 2.132 103 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 103 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 103 G C 0.293 175.200 174.900 0.012 0.000 1.000 103 G CA -0.173 44.951 45.100 0.040 0.000 0.693 103 G HN 0.607 nan 8.290 nan 0.000 0.515 104 A N 0.030 122.835 122.820 -0.026 0.000 2.531 104 A HA 0.438 4.758 4.320 -0.000 0.000 0.236 104 A C 0.626 178.179 177.584 -0.052 0.000 1.062 104 A CA 0.792 52.795 52.037 -0.057 0.000 0.760 104 A CB 0.314 19.254 19.000 -0.101 0.000 0.995 104 A HN 0.698 nan 8.150 nan 0.000 0.501 105 D N 2.455 122.830 120.400 -0.042 0.000 2.344 105 D HA 0.095 4.735 4.640 -0.000 0.000 0.253 105 D C 0.886 177.153 176.300 -0.055 0.000 1.255 105 D CA 0.117 54.102 54.000 -0.027 0.000 0.894 105 D CB 0.959 41.754 40.800 -0.009 0.000 1.067 105 D HN 0.161 nan 8.370 nan 0.000 0.492 106 V N 4.520 124.418 119.914 -0.026 0.000 2.759 106 V HA -0.102 4.018 4.120 -0.000 0.000 0.256 106 V C 0.956 177.037 176.094 -0.022 0.000 1.080 106 V CA 1.297 63.579 62.300 -0.029 0.000 1.101 106 V CB -0.302 31.541 31.823 0.035 0.000 0.698 106 V HN 0.526 nan 8.190 nan 0.000 0.477 107 N N 0.554 119.254 118.700 0.001 0.000 2.234 107 N HA 0.306 5.046 4.740 -0.000 0.000 0.227 107 N C 0.307 175.841 175.510 0.040 0.000 1.151 107 N CA 0.570 53.639 53.050 0.031 0.000 0.865 107 N CB 0.647 39.162 38.487 0.047 0.000 1.066 107 N HN 0.459 nan 8.380 nan 0.000 0.515 108 A N 1.627 124.444 122.820 -0.004 0.000 2.540 108 A HA 0.108 4.428 4.320 -0.000 0.000 0.239 108 A C 0.301 177.994 177.584 0.182 0.000 1.061 108 A CA 0.114 52.183 52.037 0.054 0.000 0.758 108 A CB 0.120 19.121 19.000 0.001 0.000 0.991 108 A HN 0.295 nan 8.150 nan 0.000 0.502 109 D N 2.069 122.590 120.400 0.202 0.000 2.362 109 D HA 0.428 5.067 4.640 -0.000 0.000 0.247 109 D C -0.689 175.682 176.300 0.120 0.000 1.050 109 D CA -0.523 53.595 54.000 0.196 0.000 0.839 109 D CB 1.479 42.330 40.800 0.085 0.000 1.283 109 D HN 0.517 nan 8.370 nan 0.000 0.477 110 D N 0.199 120.586 120.400 -0.021 0.000 2.469 110 D HA 0.049 4.689 4.640 -0.000 0.000 0.278 110 D C 1.362 177.615 176.300 -0.078 0.000 1.231 110 D CA -0.069 53.847 54.000 -0.141 0.000 1.075 110 D CB -0.356 40.215 40.800 -0.382 0.000 1.121 110 D HN 0.384 nan 8.370 nan 0.000 0.571 111 T N -2.592 111.919 114.554 -0.072 0.000 3.035 111 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 111 T C 1.686 176.346 174.700 -0.066 0.000 1.109 111 T CA 0.424 62.496 62.100 -0.046 0.000 1.119 111 T CB -0.363 68.492 68.868 -0.021 0.000 0.900 111 T HN 0.318 nan 8.240 nan 0.000 0.503 112 I N 0.918 121.442 120.570 -0.076 0.000 3.875 112 I HA 0.406 4.576 4.170 -0.000 0.000 0.329 112 I C 1.609 177.636 176.117 -0.151 0.000 1.295 112 I CA 0.476 61.717 61.300 -0.099 0.000 1.129 112 I CB -0.114 37.886 38.000 0.000 0.000 1.008 112 I HN 0.496 nan 8.210 nan 0.000 0.413 113 G N 0.142 108.864 108.800 -0.130 0.000 2.143 113 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.249 113 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.249 113 G C 0.447 175.219 174.900 -0.213 0.000 0.981 113 G CA 0.322 45.340 45.100 -0.137 0.000 0.665 113 G HN 0.361 nan 8.290 nan 0.000 0.528 114 S N 1.071 116.650 115.700 -0.202 0.000 2.548 114 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 114 S C 0.822 175.463 174.600 0.070 0.000 1.315 114 S CA 0.396 58.448 58.200 -0.247 0.000 1.050 114 S CB 1.353 64.490 63.200 -0.105 0.000 0.918 114 S HN 1.091 nan 8.310 nan 0.000 0.497 115 T N 0.654 115.365 114.554 0.262 0.000 2.912 115 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 115 T C -2.255 172.656 174.700 0.351 0.000 0.989 115 T CA -2.170 60.160 62.100 0.383 0.000 0.995 115 T CB 0.807 69.891 68.868 0.360 0.000 1.077 115 T HN 0.132 nan 8.240 nan 0.000 0.531 116 P HA -0.066 nan 4.420 nan 0.000 0.216 116 P C 1.653 179.024 177.300 0.118 0.000 1.150 116 P CA 0.411 63.569 63.100 0.096 0.000 0.843 116 P CB -0.053 31.607 31.700 -0.067 0.000 0.787 117 L N -1.167 120.118 121.223 0.102 0.000 2.017 117 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 117 L C 2.211 179.108 176.870 0.045 0.000 1.073 117 L CA 2.065 56.935 54.840 0.051 0.000 0.745 117 L CB -1.312 40.746 42.059 -0.001 0.000 0.894 117 L HN 0.020 nan 8.230 nan 0.000 0.432 118 H N -0.838 118.281 119.070 0.083 0.000 2.289 118 H HA -0.200 4.355 4.556 -0.001 0.000 0.296 118 H C 2.162 177.534 175.328 0.074 0.000 1.091 118 H CA 2.421 58.516 56.048 0.079 0.000 1.274 118 H CB -0.414 29.401 29.762 0.088 0.000 1.364 118 H HN 0.293 nan 8.280 nan 0.000 0.490 119 L N -0.410 120.953 121.223 0.233 0.000 2.056 119 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 119 L C 2.729 179.677 176.870 0.130 0.000 1.078 119 L CA 0.895 55.831 54.840 0.161 0.000 0.749 119 L CB -0.555 41.601 42.059 0.163 0.000 0.901 119 L HN 0.345 nan 8.230 nan 0.000 0.433 120 A N 0.067 122.963 122.820 0.127 0.000 1.969 120 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 120 A C 2.535 180.170 177.584 0.085 0.000 1.169 120 A CA 1.476 53.598 52.037 0.141 0.000 0.635 120 A CB -0.513 18.555 19.000 0.113 0.000 0.810 120 A HN 0.382 nan 8.150 nan 0.000 0.445 121 A N -0.135 122.718 122.820 0.055 0.000 1.873 121 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 121 A C 1.921 179.501 177.584 -0.007 0.000 1.186 121 A CA 1.925 53.971 52.037 0.015 0.000 0.616 121 A CB -0.616 18.387 19.000 0.005 0.000 0.823 121 A HN 0.424 nan 8.150 nan 0.000 0.442 122 D N -0.295 120.118 120.400 0.020 0.000 2.149 122 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 122 D C 1.947 178.220 176.300 -0.044 0.000 0.990 122 D CA 1.990 55.992 54.000 0.002 0.000 0.839 122 D CB -0.146 40.675 40.800 0.037 0.000 0.948 122 D HN 0.527 nan 8.370 nan 0.000 0.460 123 T N -3.636 110.882 114.554 -0.059 0.000 3.144 123 T HA 0.369 4.719 4.350 -0.000 0.000 0.249 123 T C 1.450 175.882 174.700 -0.447 0.000 1.089 123 T CA 0.506 62.497 62.100 -0.182 0.000 0.989 123 T CB 0.346 69.183 68.868 -0.051 0.000 0.992 123 T HN 0.176 nan 8.240 nan 0.000 0.540 124 G N 1.662 110.297 108.800 -0.275 0.000 2.153 124 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.252 124 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.252 124 G C -0.203 174.534 174.900 -0.273 0.000 0.994 124 G CA 0.027 44.977 45.100 -0.249 0.000 0.698 124 G HN 0.771 nan 8.290 nan 0.000 0.521 125 H N -0.327 118.736 119.070 -0.012 0.000 3.118 125 H HA 0.421 4.976 4.556 -0.000 0.000 0.266 125 H C 1.658 176.985 175.328 -0.001 0.000 1.465 125 H CA -0.047 55.994 56.048 -0.012 0.000 1.460 125 H CB 0.780 30.528 29.762 -0.024 0.000 1.661 125 H HN 0.266 nan 8.280 nan 0.000 0.516 126 L N 2.104 123.375 121.223 0.081 0.000 2.046 126 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 126 L C 1.582 178.491 176.870 0.064 0.000 1.077 126 L CA 1.791 56.664 54.840 0.056 0.000 0.747 126 L CB 0.141 42.221 42.059 0.034 0.000 0.896 126 L HN 0.452 nan 8.230 nan 0.000 0.432 127 E N -0.014 120.228 120.200 0.070 0.000 2.106 127 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 127 E C 2.155 178.789 176.600 0.057 0.000 0.984 127 E CA 1.617 58.051 56.400 0.056 0.000 0.806 127 E CB -0.259 29.471 29.700 0.049 0.000 0.750 127 E HN 0.559 nan 8.360 nan 0.000 0.458 128 I N -0.000 120.609 120.570 0.066 0.000 2.252 128 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 128 I C 2.034 178.186 176.117 0.058 0.000 1.102 128 I CA 0.584 61.914 61.300 0.050 0.000 1.385 128 I CB -0.105 37.914 38.000 0.033 0.000 1.064 128 I HN 0.010 nan 8.210 nan 0.000 0.414 129 V N 0.880 120.834 119.914 0.068 0.000 2.282 129 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 129 V C 2.343 178.470 176.094 0.055 0.000 1.057 129 V CA 2.086 64.420 62.300 0.057 0.000 1.032 129 V CB -0.602 31.252 31.823 0.051 0.000 0.645 129 V HN 0.451 nan 8.190 nan 0.000 0.447 130 E N -0.529 119.704 120.200 0.054 0.000 2.077 130 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 130 E C 2.226 178.865 176.600 0.066 0.000 0.989 130 E CA 1.496 57.927 56.400 0.051 0.000 0.800 130 E CB -0.219 29.508 29.700 0.044 0.000 0.746 130 E HN 0.442 nan 8.360 nan 0.000 0.452 131 V N 1.301 121.264 119.914 0.082 0.000 2.295 131 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 131 V C 2.274 178.476 176.094 0.180 0.000 1.049 131 V CA 1.484 63.863 62.300 0.132 0.000 1.024 131 V CB -0.401 31.487 31.823 0.108 0.000 0.648 131 V HN 0.266 nan 8.190 nan 0.000 0.447 132 L N -0.863 120.428 121.223 0.112 0.000 2.042 132 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 132 L C 2.405 179.344 176.870 0.115 0.000 1.076 132 L CA 1.552 56.455 54.840 0.105 0.000 0.749 132 L CB -0.545 41.547 42.059 0.055 0.000 0.893 132 L HN 0.296 nan 8.230 nan 0.000 0.432 133 L N -0.448 120.823 121.223 0.080 0.000 2.046 133 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 133 L C 2.533 179.431 176.870 0.046 0.000 1.077 133 L CA 1.385 56.257 54.840 0.053 0.000 0.747 133 L CB -0.362 41.718 42.059 0.035 0.000 0.896 133 L HN 0.188 nan 8.230 nan 0.000 0.432 134 K N -1.100 119.330 120.400 0.050 0.000 2.283 134 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 134 K C 1.338 177.875 176.600 -0.106 0.000 1.048 134 K CA 1.097 57.371 56.287 -0.021 0.000 0.948 134 K CB 0.006 32.490 32.500 -0.027 0.000 0.742 134 K HN 0.216 nan 8.250 nan 0.000 0.458 135 Y N -0.392 119.910 120.300 0.002 0.000 2.461 135 Y HA 0.133 4.683 4.550 -0.000 0.000 0.277 135 Y C 1.103 177.004 175.900 0.000 0.000 1.182 135 Y CA 0.338 58.439 58.100 0.001 0.000 1.276 135 Y CB 1.141 39.602 38.460 0.002 0.000 1.087 135 Y HN 0.188 nan 8.280 nan 0.000 0.519 136 G N -0.269 108.588 108.800 0.095 0.000 2.138 136 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.193 136 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.193 136 G C 0.214 175.150 174.900 0.060 0.000 0.998 136 G CA -0.269 44.866 45.100 0.059 0.000 0.668 136 G HN 0.548 nan 8.290 nan 0.000 0.516 137 A N 0.205 123.065 122.820 0.068 0.000 2.540 137 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 137 A C 0.497 178.102 177.584 0.035 0.000 1.061 137 A CA 0.780 52.847 52.037 0.051 0.000 0.758 137 A CB 0.341 19.370 19.000 0.048 0.000 0.991 137 A HN 0.545 nan 8.150 nan 0.000 0.502 138 D N 2.687 123.109 120.400 0.037 0.000 2.352 138 D HA 0.125 4.765 4.640 -0.000 0.000 0.245 138 D C 0.860 177.170 176.300 0.017 0.000 1.224 138 D CA 0.002 54.020 54.000 0.030 0.000 0.879 138 D CB 1.034 41.861 40.800 0.045 0.000 1.057 138 D HN 0.149 nan 8.370 nan 0.000 0.491 139 V N 4.621 124.537 119.914 0.004 0.000 2.913 139 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 139 V C 1.128 177.219 176.094 -0.004 0.000 1.098 139 V CA 1.267 63.561 62.300 -0.010 0.000 1.121 139 V CB -0.315 31.498 31.823 -0.015 0.000 0.714 139 V HN 0.534 nan 8.190 nan 0.000 0.487 140 N N 0.570 119.278 118.700 0.012 0.000 2.270 140 N HA 0.228 4.967 4.740 -0.000 0.000 0.198 140 N C 0.492 176.039 175.510 0.061 0.000 1.117 140 N CA 0.612 53.679 53.050 0.028 0.000 0.845 140 N CB 0.462 38.959 38.487 0.017 0.000 0.980 140 N HN 0.468 nan 8.380 nan 0.000 0.486 141 A N 0.940 123.810 122.820 0.082 0.000 2.477 141 A HA 0.205 4.525 4.320 -0.000 0.000 0.246 141 A C 0.264 177.990 177.584 0.237 0.000 1.078 141 A CA 0.103 52.230 52.037 0.150 0.000 0.770 141 A CB 0.444 19.564 19.000 0.200 0.000 1.011 141 A HN 0.189 nan 8.150 nan 0.000 0.494 142 Q N 0.802 120.719 119.800 0.195 0.000 2.309 142 Q HA 0.375 4.715 4.340 -0.000 0.000 0.264 142 Q C -0.769 175.284 176.000 0.088 0.000 1.008 142 Q CA -0.934 54.987 55.803 0.197 0.000 0.853 142 Q CB 1.851 30.654 28.738 0.108 0.000 1.314 142 Q HN 0.896 nan 8.270 nan 0.000 0.448 143 D N 0.673 121.080 120.400 0.012 0.000 2.393 143 D HA -0.043 4.597 4.640 -0.000 0.000 0.246 143 D C 0.665 176.886 176.300 -0.133 0.000 1.275 143 D CA -0.360 53.544 54.000 -0.160 0.000 0.979 143 D CB 0.690 41.366 40.800 -0.206 0.000 1.101 143 D HN 0.531 nan 8.370 nan 0.000 0.505 144 K N -0.920 119.311 120.400 -0.281 0.000 2.360 144 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 144 K C 0.959 177.232 176.600 -0.546 0.000 1.046 144 K CA 1.158 57.186 56.287 -0.432 0.000 0.945 144 K CB -0.483 31.677 32.500 -0.567 0.000 0.750 144 K HN 0.315 nan 8.250 nan 0.000 0.464 145 F N 0.433 120.378 119.950 -0.008 0.000 2.765 145 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 145 F C 1.443 177.255 175.800 0.020 0.000 1.111 145 F CA 0.047 58.049 58.000 0.005 0.000 1.359 145 F CB 0.634 39.635 39.000 0.001 0.000 1.097 145 F HN 0.290 nan 8.300 nan 0.000 0.577 146 G N -0.007 108.862 108.800 0.115 0.000 2.157 146 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.239 146 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.239 146 G C 0.333 175.314 174.900 0.136 0.000 0.982 146 G CA -0.521 44.640 45.100 0.103 0.000 0.650 146 G HN 0.147 nan 8.290 nan 0.000 0.527 147 K N 1.877 122.382 120.400 0.175 0.000 2.276 147 K HA 0.459 4.779 4.320 -0.000 0.000 0.283 147 K C 1.044 177.809 176.600 0.275 0.000 1.044 147 K CA 0.472 56.876 56.287 0.195 0.000 0.944 147 K CB 1.245 33.864 32.500 0.198 0.000 1.012 147 K HN 0.518 nan 8.250 nan 0.000 0.472 148 T N -1.710 112.965 114.554 0.203 0.000 2.862 148 T HA 0.354 4.703 4.350 -0.000 0.000 0.276 148 T C 1.442 176.143 174.700 0.001 0.000 0.974 148 T CA -0.307 61.872 62.100 0.133 0.000 0.966 148 T CB 1.339 70.278 68.868 0.119 0.000 1.072 148 T HN 0.442 nan 8.240 nan 0.000 0.538 149 A N 0.267 122.947 122.820 -0.233 0.000 1.933 149 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 149 A C 1.915 179.507 177.584 0.014 0.000 1.175 149 A CA 1.385 53.324 52.037 -0.163 0.000 0.628 149 A CB -1.258 17.619 19.000 -0.204 0.000 0.814 149 A HN 0.858 nan 8.150 nan 0.000 0.444 150 F N 1.519 121.430 119.950 -0.064 0.000 2.075 150 F HA -0.200 4.327 4.527 0.000 0.000 0.297 150 F C 1.819 177.614 175.800 -0.009 0.000 1.113 150 F CA 2.120 60.102 58.000 -0.029 0.000 1.218 150 F CB -0.333 38.655 39.000 -0.021 0.000 0.984 150 F HN 0.252 nan 8.300 nan 0.000 0.472 151 D N 0.852 121.232 120.400 -0.034 0.000 2.149 151 D HA -0.250 4.389 4.640 -0.000 0.000 0.194 151 D C 2.462 178.677 176.300 -0.142 0.000 1.001 151 D CA 2.099 56.032 54.000 -0.112 0.000 0.849 151 D CB -0.603 40.225 40.800 0.046 0.000 0.939 151 D HN 0.394 nan 8.370 nan 0.000 0.449 152 I N 1.260 121.791 120.570 -0.064 0.000 2.163 152 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 152 I C 2.611 178.661 176.117 -0.111 0.000 1.085 152 I CA 1.456 62.726 61.300 -0.050 0.000 1.347 152 I CB -0.337 37.672 38.000 0.015 0.000 1.044 152 I HN 0.031 nan 8.210 nan 0.000 0.408 153 S N 1.117 116.720 115.700 -0.161 0.000 2.368 153 S HA -0.146 4.323 4.470 -0.000 0.000 0.225 153 S C 2.049 176.516 174.600 -0.221 0.000 1.030 153 S CA 0.823 58.922 58.200 -0.169 0.000 0.999 153 S CB -0.562 62.544 63.200 -0.156 0.000 0.844 153 S HN 0.252 nan 8.310 nan 0.000 0.459 154 I N 3.223 123.575 120.570 -0.363 0.000 2.142 154 I HA -0.157 4.012 4.170 -0.000 0.000 0.240 154 I C 2.198 178.210 176.117 -0.174 0.000 1.078 154 I CA 1.579 62.690 61.300 -0.314 0.000 1.343 154 I CB -1.655 36.085 38.000 -0.435 0.000 1.046 154 I HN 0.251 nan 8.210 nan 0.000 0.405 155 D N 1.075 121.387 120.400 -0.147 0.000 2.172 155 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 155 D C 1.693 177.946 176.300 -0.077 0.000 0.999 155 D CA 1.202 55.148 54.000 -0.090 0.000 0.856 155 D CB -0.347 40.413 40.800 -0.067 0.000 0.934 155 D HN 0.338 nan 8.370 nan 0.000 0.453 156 N N -0.619 118.030 118.700 -0.085 0.000 2.412 156 N HA 0.097 4.836 4.740 -0.000 0.000 0.184 156 N C 1.132 176.601 175.510 -0.068 0.000 1.101 156 N CA 0.893 53.901 53.050 -0.070 0.000 0.881 156 N CB 0.657 39.103 38.487 -0.068 0.000 0.969 156 N HN 0.213 nan 8.380 nan 0.000 0.459 157 G N 1.176 109.929 108.800 -0.079 0.000 2.198 157 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 157 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 157 G C -0.160 174.704 174.900 -0.061 0.000 1.042 157 G CA -0.125 44.935 45.100 -0.067 0.000 0.791 157 G HN 0.369 nan 8.290 nan 0.000 0.502 158 N N 0.985 119.641 118.700 -0.073 0.000 2.500 158 N HA 0.218 4.958 4.740 -0.000 0.000 0.236 158 N C 1.661 177.142 175.510 -0.049 0.000 1.022 158 N CA 0.116 53.131 53.050 -0.057 0.000 0.935 158 N CB 0.685 39.136 38.487 -0.061 0.000 1.147 158 N HN 0.539 nan 8.380 nan 0.000 0.512 159 E N 2.764 122.946 120.200 -0.030 0.000 2.072 159 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 159 E C 0.106 176.712 176.600 0.010 0.000 0.982 159 E CA 1.035 57.428 56.400 -0.012 0.000 0.803 159 E CB -0.108 29.587 29.700 -0.008 0.000 0.755 159 E HN 0.482 nan 8.360 nan 0.000 0.453 160 D N 1.220 121.624 120.400 0.006 0.000 2.178 160 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 160 D C 2.291 178.607 176.300 0.026 0.000 0.974 160 D CA 0.593 54.602 54.000 0.016 0.000 0.841 160 D CB -0.048 40.757 40.800 0.008 0.000 0.953 160 D HN 0.178 nan 8.370 nan 0.000 0.478 161 L N 0.815 122.048 121.223 0.016 0.000 2.044 161 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 161 L C 2.582 179.495 176.870 0.072 0.000 1.075 161 L CA 0.928 55.784 54.840 0.028 0.000 0.747 161 L CB -0.325 41.733 42.059 -0.002 0.000 0.903 161 L HN -0.042 nan 8.230 nan 0.000 0.435 162 A N -0.267 122.588 122.820 0.059 0.000 1.927 162 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 162 A C 2.132 179.893 177.584 0.294 0.000 1.185 162 A CA 2.243 54.376 52.037 0.160 0.000 0.639 162 A CB -0.662 18.348 19.000 0.017 0.000 0.820 162 A HN 0.530 nan 8.150 nan 0.000 0.451 163 E N -0.239 120.052 120.200 0.152 0.000 2.085 163 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 163 E C 1.703 178.350 176.600 0.078 0.000 0.994 163 E CA 1.682 58.145 56.400 0.105 0.000 0.801 163 E CB -0.255 29.482 29.700 0.061 0.000 0.743 163 E HN 0.851 nan 8.360 nan 0.000 0.453 164 I N -2.430 118.186 120.570 0.076 0.000 3.883 164 I HA 0.099 4.269 4.170 -0.000 0.000 0.326 164 I C 1.399 177.548 176.117 0.054 0.000 1.283 164 I CA 0.213 61.543 61.300 0.049 0.000 1.161 164 I CB 0.302 38.326 38.000 0.039 0.000 1.012 164 I HN -0.027 nan 8.210 nan 0.000 0.421 165 L N 1.010 122.300 121.223 0.112 0.000 2.607 165 L HA 0.444 4.784 4.340 -0.000 0.000 0.228 165 L C 0.962 177.830 176.870 -0.002 0.000 1.123 165 L CA 0.569 55.482 54.840 0.122 0.000 0.890 165 L CB -0.136 42.071 42.059 0.247 0.000 1.103 165 L HN 0.629 nan 8.230 nan 0.000 0.468 166 Q N 0.000 119.720 119.800 -0.133 0.000 2.315 166 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 166 Q CA 0.000 nan 55.803 nan 0.000 1.022 166 Q CB 0.000 nan 28.738 nan 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481