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 3ak8_1_B DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.519 175.510 0.015 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 1.450 122.683 121.223 0.016 0.000 2.395 14 L HA 0.435 4.776 4.340 0.001 0.000 0.269 14 L C 0.729 177.615 176.870 0.026 0.000 1.133 14 L CA -0.384 54.463 54.840 0.012 0.000 0.812 14 L CB 0.827 42.887 42.059 0.002 0.000 1.125 14 L HN -0.067 nan 8.230 nan 0.000 0.452 15 L N 1.905 123.139 121.223 0.019 0.000 2.417 15 L HA 0.186 4.526 4.340 0.001 0.000 0.268 15 L C -0.255 176.643 176.870 0.046 0.000 1.158 15 L CA -0.369 54.497 54.840 0.042 0.000 0.819 15 L CB 0.248 42.323 42.059 0.027 0.000 1.112 15 L HN 0.423 nan 8.230 nan 0.000 0.458 16 Y N 2.029 122.326 120.300 -0.005 0.000 2.526 16 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 16 Y C 0.276 176.172 175.900 -0.007 0.000 1.156 16 Y CA 0.383 58.480 58.100 -0.006 0.000 1.419 16 Y CB 0.877 39.334 38.460 -0.005 0.000 1.250 16 Y HN 0.571 nan 8.280 nan 0.000 0.540 17 T N 5.602 119.552 114.554 -1.007 0.000 2.894 17 T HA 0.366 4.717 4.350 0.001 0.000 0.309 17 T C 0.406 174.532 174.700 -0.957 0.000 1.208 17 T CA -0.853 60.749 62.100 -0.829 0.000 1.016 17 T CB 1.301 69.965 68.868 -0.340 0.000 1.192 17 T HN 0.811 nan 8.240 nan 0.000 0.491 18 R N 1.482 121.671 120.500 -0.518 0.000 2.276 18 R HA 0.115 4.456 4.340 0.001 0.000 0.203 18 R C 0.919 177.118 176.300 -0.168 0.000 1.017 18 R CA -0.060 55.892 56.100 -0.247 0.000 1.010 18 R CB -0.069 30.195 30.300 -0.059 0.000 0.900 18 R HN 0.448 nan 8.270 nan 0.000 0.469 19 N N 2.531 121.121 118.700 -0.183 0.000 2.411 19 N HA -0.105 4.636 4.740 0.001 0.000 0.265 19 N C -0.242 175.199 175.510 -0.114 0.000 1.266 19 N CA 0.502 53.477 53.050 -0.124 0.000 0.889 19 N CB 0.815 39.230 38.487 -0.120 0.000 1.069 19 N HN 0.166 nan 8.380 nan 0.000 0.476 20 D N 2.783 123.138 120.400 -0.074 0.000 2.427 20 D HA 0.018 4.658 4.640 0.001 0.000 0.224 20 D C 0.052 176.325 176.300 -0.044 0.000 1.157 20 D CA -0.346 53.621 54.000 -0.054 0.000 0.828 20 D CB -0.329 40.451 40.800 -0.033 0.000 0.974 20 D HN 0.085 nan 8.370 nan 0.000 0.498 21 V N 1.816 121.699 119.914 -0.052 0.000 2.788 21 V HA 0.019 4.139 4.120 0.001 0.000 0.307 21 V C 1.293 177.365 176.094 -0.037 0.000 1.069 21 V CA -0.042 62.232 62.300 -0.044 0.000 1.173 21 V CB 0.573 32.365 31.823 -0.051 0.000 0.925 21 V HN 0.489 nan 8.190 nan 0.000 0.492 22 S N 3.412 119.096 115.700 -0.026 0.000 2.573 22 S HA 0.033 4.503 4.470 0.001 0.000 0.277 22 S C 1.129 175.718 174.600 -0.017 0.000 1.346 22 S CA 0.346 58.535 58.200 -0.018 0.000 1.034 22 S CB 0.727 63.919 63.200 -0.012 0.000 0.879 22 S HN 0.886 nan 8.310 nan 0.000 0.528 23 E N 1.577 121.771 120.200 -0.010 0.000 2.118 23 E HA -0.205 4.145 4.350 0.001 0.000 0.195 23 E C 1.983 178.579 176.600 -0.007 0.000 0.992 23 E CA 1.681 58.076 56.400 -0.008 0.000 0.804 23 E CB -0.370 29.332 29.700 0.002 0.000 0.741 23 E HN 0.908 nan 8.360 nan 0.000 0.458 24 S N 0.408 116.105 115.700 -0.005 0.000 2.383 24 S HA -0.143 4.327 4.470 0.001 0.000 0.227 24 S C 1.564 176.160 174.600 -0.006 0.000 1.026 24 S CA 1.259 59.457 58.200 -0.003 0.000 0.981 24 S CB -0.196 63.004 63.200 -0.001 0.000 0.818 24 S HN 0.190 nan 8.310 nan 0.000 0.472 25 D N 1.816 122.210 120.400 -0.010 0.000 2.144 25 D HA 0.018 4.659 4.640 0.001 0.000 0.200 25 D C 2.003 178.293 176.300 -0.018 0.000 0.978 25 D CA 1.065 55.057 54.000 -0.013 0.000 0.833 25 D CB -0.238 40.551 40.800 -0.019 0.000 0.961 25 D HN 0.503 nan 8.370 nan 0.000 0.470 26 K N 0.641 121.027 120.400 -0.022 0.000 2.009 26 K HA -0.131 4.189 4.320 0.001 0.000 0.210 26 K C 2.091 178.681 176.600 -0.016 0.000 1.049 26 K CA 1.135 57.406 56.287 -0.027 0.000 0.929 26 K CB 0.003 32.484 32.500 -0.032 0.000 0.714 26 K HN 0.061 nan 8.250 nan 0.000 0.440 27 K N 0.318 120.713 120.400 -0.009 0.000 2.057 27 K HA -0.114 4.207 4.320 0.001 0.000 0.207 27 K C 2.209 178.812 176.600 0.004 0.000 1.049 27 K CA 1.282 57.568 56.287 -0.002 0.000 0.931 27 K CB -0.144 32.357 32.500 0.001 0.000 0.714 27 K HN 0.147 nan 8.250 nan 0.000 0.440 28 A N 0.856 123.679 122.820 0.004 0.000 1.930 28 A HA -0.139 4.181 4.320 0.001 0.000 0.217 28 A C 2.190 179.787 177.584 0.022 0.000 1.175 28 A CA 1.935 53.979 52.037 0.013 0.000 0.627 28 A CB -0.833 18.173 19.000 0.011 0.000 0.815 28 A HN 0.246 nan 8.150 nan 0.000 0.443 29 T N -0.394 114.166 114.554 0.009 0.000 2.737 29 T HA -0.092 4.259 4.350 0.001 0.000 0.265 29 T C 1.892 176.602 174.700 0.016 0.000 1.038 29 T CA 1.416 63.520 62.100 0.007 0.000 1.144 29 T CB -0.459 68.389 68.868 -0.034 0.000 0.866 29 T HN 0.132 nan 8.240 nan 0.000 0.434 30 V N 1.604 121.520 119.914 0.003 0.000 2.282 30 V HA -0.225 3.896 4.120 0.001 0.000 0.249 30 V C 2.626 178.737 176.094 0.028 0.000 1.057 30 V CA 2.140 64.444 62.300 0.007 0.000 1.032 30 V CB -0.638 31.183 31.823 -0.002 0.000 0.645 30 V HN 0.446 nan 8.190 nan 0.000 0.447 31 E N 0.316 120.533 120.200 0.029 0.000 2.058 31 E HA -0.214 4.136 4.350 0.001 0.000 0.194 31 E C 2.061 178.694 176.600 0.053 0.000 0.997 31 E CA 1.657 58.078 56.400 0.033 0.000 0.801 31 E CB -0.433 29.282 29.700 0.025 0.000 0.746 31 E HN 0.550 nan 8.360 nan 0.000 0.450 32 L N -0.096 121.177 121.223 0.084 0.000 2.013 32 L HA -0.226 4.114 4.340 0.001 0.000 0.212 32 L C 2.613 179.614 176.870 0.219 0.000 1.073 32 L CA 1.221 56.148 54.840 0.145 0.000 0.753 32 L CB -0.505 41.708 42.059 0.257 0.000 0.890 32 L HN 0.242 nan 8.230 nan 0.000 0.432 33 L N -0.572 120.785 121.223 0.223 0.000 2.056 33 L HA -0.192 4.148 4.340 0.001 0.000 0.207 33 L C 2.365 179.294 176.870 0.097 0.000 1.078 33 L CA 1.024 55.987 54.840 0.205 0.000 0.749 33 L CB -0.528 41.571 42.059 0.066 0.000 0.901 33 L HN 0.329 nan 8.230 nan 0.000 0.433 34 N N -0.110 118.625 118.700 0.059 0.000 2.270 34 N HA -0.147 4.594 4.740 0.001 0.000 0.181 34 N C 1.901 177.431 175.510 0.034 0.000 1.016 34 N CA 0.803 53.875 53.050 0.036 0.000 0.870 34 N CB -0.111 38.392 38.487 0.026 0.000 0.979 34 N HN 0.225 nan 8.380 nan 0.000 0.431 35 R N 0.822 121.340 120.500 0.030 0.000 2.091 35 R HA -0.088 4.252 4.340 0.001 0.000 0.238 35 R C 1.840 178.152 176.300 0.020 0.000 1.136 35 R CA 1.309 57.418 56.100 0.015 0.000 0.959 35 R CB 0.152 30.449 30.300 -0.005 0.000 0.856 35 R HN 0.174 nan 8.270 nan 0.000 0.437 36 Q N -0.301 119.501 119.800 0.003 0.000 2.083 36 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 36 Q C 2.251 178.295 176.000 0.073 0.000 0.969 36 Q CA 1.248 57.059 55.803 0.013 0.000 0.838 36 Q CB -0.293 28.352 28.738 -0.155 0.000 0.900 36 Q HN 0.238 nan 8.270 nan 0.000 0.436 37 V N 1.444 121.369 119.914 0.018 0.000 2.332 37 V HA -0.269 3.852 4.120 0.001 0.000 0.248 37 V C 2.355 178.509 176.094 0.101 0.000 1.055 37 V CA 1.538 63.859 62.300 0.035 0.000 1.038 37 V CB -0.591 31.243 31.823 0.019 0.000 0.651 37 V HN 0.247 nan 8.190 nan 0.000 0.450 38 I N 0.450 121.067 120.570 0.078 0.000 2.127 38 I HA -0.344 3.827 4.170 0.001 0.000 0.241 38 I C 2.797 178.964 176.117 0.083 0.000 1.075 38 I CA 2.268 63.608 61.300 0.067 0.000 1.334 38 I CB -0.425 37.601 38.000 0.043 0.000 1.040 38 I HN 0.501 nan 8.210 nan 0.000 0.405 39 Q N -0.200 119.663 119.800 0.105 0.000 2.245 39 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 39 Q C 2.071 178.098 176.000 0.045 0.000 0.955 39 Q CA 1.229 57.067 55.803 0.058 0.000 0.870 39 Q CB -0.465 28.285 28.738 0.019 0.000 0.945 39 Q HN 0.316 nan 8.270 nan 0.000 0.461 40 F N 1.573 121.488 119.950 -0.058 0.000 2.146 40 F HA -0.045 4.482 4.527 0.001 0.000 0.298 40 F C 2.077 177.852 175.800 -0.042 0.000 1.096 40 F CA 0.826 58.793 58.000 -0.055 0.000 1.275 40 F CB -0.189 38.803 39.000 -0.013 0.000 1.008 40 F HN 0.000 nan 8.300 nan 0.000 0.480 41 I N -0.288 120.379 120.570 0.161 0.000 2.142 41 I HA -0.313 3.857 4.170 0.001 0.000 0.240 41 I C 2.266 178.396 176.117 0.022 0.000 1.078 41 I CA 1.750 63.097 61.300 0.079 0.000 1.343 41 I CB -0.470 37.571 38.000 0.068 0.000 1.046 41 I HN 0.052 nan 8.210 nan 0.000 0.405 42 D N 0.940 121.347 120.400 0.011 0.000 2.104 42 D HA -0.214 4.427 4.640 0.001 0.000 0.194 42 D C 2.026 178.285 176.300 -0.069 0.000 0.994 42 D CA 1.242 55.232 54.000 -0.016 0.000 0.830 42 D CB -0.107 40.690 40.800 -0.005 0.000 0.959 42 D HN 0.109 nan 8.370 nan 0.000 0.452 43 L N 0.358 121.502 121.223 -0.131 0.000 2.131 43 L HA -0.137 4.203 4.340 0.001 0.000 0.210 43 L C 2.352 179.111 176.870 -0.184 0.000 1.092 43 L CA 1.955 56.654 54.840 -0.235 0.000 0.759 43 L CB -0.738 41.037 42.059 -0.473 0.000 0.903 43 L HN 0.158 nan 8.230 nan 0.000 0.435 44 S N -1.511 114.120 115.700 -0.115 0.000 2.387 44 S HA -0.139 4.332 4.470 0.001 0.000 0.226 44 S C 1.993 176.525 174.600 -0.114 0.000 1.026 44 S CA 1.127 59.279 58.200 -0.080 0.000 0.972 44 S CB -0.713 62.478 63.200 -0.015 0.000 0.814 44 S HN 0.473 nan 8.310 nan 0.000 0.477 45 L N 0.450 121.619 121.223 -0.090 0.000 2.072 45 L HA 0.075 4.415 4.340 0.001 0.000 0.205 45 L C 2.607 179.372 176.870 -0.174 0.000 1.079 45 L CA 1.105 55.888 54.840 -0.094 0.000 0.752 45 L CB -0.552 41.493 42.059 -0.023 0.000 0.906 45 L HN 0.298 nan 8.230 nan 0.000 0.436 46 I N -0.399 120.062 120.570 -0.182 0.000 2.226 46 I HA -0.282 3.888 4.170 0.001 0.000 0.245 46 I C 2.514 178.394 176.117 -0.394 0.000 1.100 46 I CA 1.440 62.547 61.300 -0.323 0.000 1.374 46 I CB -0.393 37.464 38.000 -0.239 0.000 1.057 46 I HN 0.232 nan 8.210 nan 0.000 0.413 47 T N 0.588 115.002 114.554 -0.233 0.000 2.720 47 T HA -0.179 4.172 4.350 0.001 0.000 0.268 47 T C 1.994 176.471 174.700 -0.371 0.000 1.037 47 T CA 1.156 63.149 62.100 -0.179 0.000 1.144 47 T CB -0.094 68.751 68.868 -0.038 0.000 0.864 47 T HN 0.172 nan 8.240 nan 0.000 0.444 48 K N 0.886 120.978 120.400 -0.514 0.000 2.057 48 K HA -0.080 4.241 4.320 0.001 0.000 0.207 48 K C 2.445 178.403 176.600 -1.071 0.000 1.049 48 K CA 1.227 56.953 56.287 -0.936 0.000 0.931 48 K CB -0.509 31.344 32.500 -1.079 0.000 0.714 48 K HN 0.309 nan 8.250 nan 0.000 0.440 49 Q N 0.933 120.361 119.800 -0.621 0.000 2.077 49 Q HA -0.150 4.190 4.340 0.001 0.000 0.206 49 Q C 1.849 177.767 176.000 -0.137 0.000 0.989 49 Q CA 2.350 58.029 55.803 -0.208 0.000 0.853 49 Q CB -0.407 28.249 28.738 -0.136 0.000 0.907 49 Q HN 0.283 nan 8.270 nan 0.000 0.418 50 A N -0.640 122.001 122.820 -0.298 0.000 1.898 50 A HA -0.213 4.107 4.320 0.001 0.000 0.216 50 A C 2.006 179.405 177.584 -0.308 0.000 1.181 50 A CA 1.831 53.699 52.037 -0.281 0.000 0.620 50 A CB -1.145 17.769 19.000 -0.144 0.000 0.819 50 A HN 0.796 nan 8.150 nan 0.000 0.442 51 H N -2.332 116.515 119.070 -0.372 0.000 2.387 51 H HA -0.181 4.376 4.556 0.001 0.000 0.299 51 H C 1.784 177.136 175.328 0.041 0.000 1.090 51 H CA 1.902 57.779 56.048 -0.285 0.000 1.332 51 H CB -0.227 29.224 29.762 -0.518 0.000 1.386 51 H HN 0.583 nan 8.280 nan 0.000 0.516 52 W N 0.922 122.241 121.300 0.031 0.000 2.388 52 W HA -0.021 4.639 4.660 0.000 0.000 0.294 52 W C 1.033 177.590 176.519 0.063 0.000 1.212 52 W CA 0.662 58.030 57.345 0.040 0.000 1.271 52 W CB -0.504 29.017 29.460 0.102 0.000 1.126 52 W HN 0.389 nan 8.180 nan 0.000 0.535 53 N N 0.027 118.883 118.700 0.261 0.000 2.238 53 N HA 0.071 4.812 4.740 0.001 0.000 0.222 53 N C 0.354 176.000 175.510 0.227 0.000 1.133 53 N CA 0.160 53.365 53.050 0.260 0.000 0.854 53 N CB 0.146 38.802 38.487 0.282 0.000 1.041 53 N HN 0.202 nan 8.380 nan 0.000 0.510 54 M N 0.331 119.993 119.600 0.104 0.000 2.409 54 M HA 0.545 5.025 4.480 0.001 0.000 0.329 54 M C -0.252 176.220 176.300 0.288 0.000 1.180 54 M CA -0.600 54.809 55.300 0.182 0.000 1.053 54 M CB 1.843 34.471 32.600 0.047 0.000 1.586 54 M HN -0.118 nan 8.290 nan 0.000 0.461 55 R N 0.804 121.448 120.500 0.241 0.000 2.692 55 R HA 0.932 5.273 4.340 0.001 0.000 0.269 55 R C -0.618 175.739 176.300 0.095 0.000 1.030 55 R CA -0.506 55.616 56.100 0.037 0.000 0.882 55 R CB 1.260 31.484 30.300 -0.127 0.000 1.250 55 R HN 1.239 nan 8.270 nan 0.000 0.465 56 G N 0.275 109.099 108.800 0.040 0.000 2.318 56 G HA2 0.312 4.273 3.960 0.001 0.000 0.367 56 G HA3 0.312 4.273 3.960 0.001 0.000 0.367 56 G C -1.053 173.900 174.900 0.088 0.000 1.260 56 G CA -0.478 44.657 45.100 0.058 0.000 1.055 56 G HN 0.952 nan 8.290 nan 0.000 0.484 57 A N -0.245 122.615 122.820 0.066 0.000 2.511 57 A HA 0.513 4.833 4.320 0.001 0.000 0.242 57 A C 1.286 178.912 177.584 0.070 0.000 1.069 57 A CA 1.726 53.797 52.037 0.055 0.000 0.763 57 A CB -0.148 18.872 19.000 0.033 0.000 1.001 57 A HN 2.540 nan 8.150 nan 0.000 0.498 58 N N -0.067 118.668 118.700 0.059 0.000 2.829 58 N HA -0.238 4.502 4.740 0.001 0.000 0.250 58 N C 0.079 175.618 175.510 0.048 0.000 1.090 58 N CA 1.496 54.563 53.050 0.028 0.000 0.781 58 N CB -1.983 36.496 38.487 -0.013 0.000 1.124 58 N HN 0.803 nan 8.380 nan 0.000 0.559 59 F N 0.656 120.585 119.950 -0.035 0.000 2.069 59 F HA -0.071 4.456 4.527 0.001 0.000 0.298 59 F C 2.068 177.847 175.800 -0.035 0.000 1.113 59 F CA 2.011 59.987 58.000 -0.041 0.000 1.214 59 F CB -0.578 38.383 39.000 -0.065 0.000 0.978 59 F HN 0.204 nan 8.300 nan 0.000 0.474 60 I N 0.850 121.315 120.570 -0.174 0.000 2.252 60 I HA -0.104 4.067 4.170 0.001 0.000 0.245 60 I C 2.369 178.314 176.117 -0.287 0.000 1.102 60 I CA 1.749 62.839 61.300 -0.351 0.000 1.385 60 I CB -1.038 36.949 38.000 -0.022 0.000 1.064 60 I HN 0.221 nan 8.210 nan 0.000 0.414 61 A N -0.565 122.141 122.820 -0.190 0.000 1.930 61 A HA -0.090 4.231 4.320 0.001 0.000 0.217 61 A C 2.343 179.780 177.584 -0.246 0.000 1.175 61 A CA 1.807 53.733 52.037 -0.186 0.000 0.627 61 A CB -1.092 17.816 19.000 -0.154 0.000 0.815 61 A HN 0.307 nan 8.150 nan 0.000 0.443 62 V N -0.460 119.303 119.914 -0.252 0.000 2.358 62 V HA -0.268 3.852 4.120 0.001 0.000 0.246 62 V C 2.425 178.331 176.094 -0.313 0.000 1.047 62 V CA 2.418 64.555 62.300 -0.272 0.000 1.035 62 V CB -1.031 30.681 31.823 -0.185 0.000 0.658 62 V HN 0.862 nan 8.190 nan 0.000 0.452 63 H N 0.874 119.638 119.070 -0.511 0.000 2.289 63 H HA -0.235 4.321 4.556 0.001 0.000 0.294 63 H C 2.280 177.472 175.328 -0.226 0.000 1.095 63 H CA 2.575 58.320 56.048 -0.506 0.000 1.256 63 H CB -0.044 29.053 29.762 -1.108 0.000 1.359 63 H HN 0.537 nan 8.280 nan 0.000 0.487 64 E N -0.150 119.891 120.200 -0.265 0.000 2.072 64 E HA -0.198 4.152 4.350 0.001 0.000 0.191 64 E C 2.426 178.825 176.600 -0.336 0.000 0.985 64 E CA 1.045 57.298 56.400 -0.245 0.000 0.801 64 E CB -0.161 29.451 29.700 -0.146 0.000 0.750 64 E HN 0.563 nan 8.360 nan 0.000 0.452 65 M N 0.848 120.207 119.600 -0.402 0.000 2.106 65 M HA -0.215 4.266 4.480 0.001 0.000 0.259 65 M C 1.997 177.728 176.300 -0.947 0.000 1.068 65 M CA 1.568 56.511 55.300 -0.595 0.000 1.100 65 M CB -0.032 32.207 32.600 -0.602 0.000 1.351 65 M HN 0.122 nan 8.290 nan 0.000 0.404 66 L N -0.311 120.435 121.223 -0.796 0.000 2.201 66 L HA -0.202 4.138 4.340 0.001 0.000 0.212 66 L C 1.930 178.448 176.870 -0.586 0.000 1.105 66 L CA 1.043 55.432 54.840 -0.752 0.000 0.775 66 L CB -0.846 40.936 42.059 -0.462 0.000 0.913 66 L HN 0.328 nan 8.230 nan 0.000 0.440 67 D N 0.271 120.327 120.400 -0.573 0.000 2.117 67 D HA -0.133 4.507 4.640 0.001 0.000 0.197 67 D C 2.158 178.273 176.300 -0.310 0.000 0.987 67 D CA 1.382 55.070 54.000 -0.520 0.000 0.829 67 D CB -0.018 40.532 40.800 -0.416 0.000 0.961 67 D HN 0.209 nan 8.370 nan 0.000 0.460 68 G N -0.604 108.028 108.800 -0.280 0.000 2.402 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 68 G C 1.334 176.207 174.900 -0.045 0.000 1.162 68 G CA 0.301 45.322 45.100 -0.133 0.000 0.777 68 G HN 0.187 nan 8.290 nan 0.000 0.539 69 F N 1.407 121.106 119.950 -0.417 0.000 2.134 69 F HA -0.011 4.516 4.527 0.000 0.000 0.299 69 F C 2.637 178.312 175.800 -0.208 0.000 1.097 69 F CA 1.055 58.713 58.000 -0.569 0.000 1.264 69 F CB -1.005 37.675 39.000 -0.533 0.000 1.001 69 F HN 0.137 nan 8.300 nan 0.000 0.479 70 R N 0.704 121.208 120.500 0.006 0.000 2.096 70 R HA -0.162 4.179 4.340 0.001 0.000 0.240 70 R C 1.964 178.270 176.300 0.010 0.000 1.139 70 R CA 2.441 58.521 56.100 -0.033 0.000 0.952 70 R CB -1.317 28.881 30.300 -0.171 0.000 0.854 70 R HN 0.209 nan 8.270 nan 0.000 0.436 71 T N 0.317 114.867 114.554 -0.007 0.000 2.746 71 T HA -0.098 4.253 4.350 0.001 0.000 0.267 71 T C 1.825 176.564 174.700 0.065 0.000 1.039 71 T CA 1.593 63.703 62.100 0.017 0.000 1.142 71 T CB -0.564 68.303 68.868 -0.002 0.000 0.866 71 T HN 0.464 nan 8.240 nan 0.000 0.444 72 A N 1.046 123.945 122.820 0.132 0.000 1.930 72 A HA 0.073 4.393 4.320 0.001 0.000 0.217 72 A C 2.314 180.079 177.584 0.301 0.000 1.175 72 A CA 1.010 53.179 52.037 0.219 0.000 0.627 72 A CB -0.777 18.505 19.000 0.470 0.000 0.815 72 A HN 0.459 nan 8.150 nan 0.000 0.443 73 L N -0.087 121.333 121.223 0.327 0.000 2.017 73 L HA -0.180 4.160 4.340 0.001 0.000 0.208 73 L C 3.080 180.137 176.870 0.312 0.000 1.073 73 L CA 1.947 57.014 54.840 0.378 0.000 0.745 73 L CB -0.897 41.281 42.059 0.197 0.000 0.894 73 L HN 0.667 nan 8.230 nan 0.000 0.432 74 T N -4.132 110.520 114.554 0.164 0.000 2.867 74 T HA -0.157 4.193 4.350 0.001 0.000 0.268 74 T C 1.468 176.205 174.700 0.062 0.000 1.057 74 T CA 1.148 63.311 62.100 0.105 0.000 1.136 74 T CB -0.344 68.558 68.868 0.058 0.000 0.874 74 T HN 0.199 nan 8.240 nan 0.000 0.466 75 D N 1.164 121.573 120.400 0.015 0.000 2.092 75 D HA -0.141 4.499 4.640 0.001 0.000 0.193 75 D C 2.193 178.436 176.300 -0.095 0.000 0.994 75 D CA 1.460 55.411 54.000 -0.080 0.000 0.828 75 D CB -0.581 40.111 40.800 -0.181 0.000 0.963 75 D HN 0.520 nan 8.370 nan 0.000 0.450 76 H N 0.227 119.338 119.070 0.068 0.000 2.353 76 H HA -0.074 4.483 4.556 0.001 0.000 0.300 76 H C 2.375 177.626 175.328 -0.128 0.000 1.090 76 H CA 1.129 57.169 56.048 -0.013 0.000 1.327 76 H CB -0.299 29.494 29.762 0.053 0.000 1.383 76 H HN 0.220 nan 8.280 nan 0.000 0.508 77 L N -0.019 121.236 121.223 0.053 0.000 2.156 77 L HA 0.014 4.354 4.340 0.001 0.000 0.208 77 L C 1.603 178.460 176.870 -0.023 0.000 1.095 77 L CA 1.580 56.392 54.840 -0.047 0.000 0.770 77 L CB -0.361 41.745 42.059 0.080 0.000 0.914 77 L HN -0.182 nan 8.230 nan 0.000 0.439 78 D N 0.412 120.813 120.400 0.000 0.000 2.117 78 D HA -0.145 4.495 4.640 0.001 0.000 0.197 78 D C 2.136 178.419 176.300 -0.028 0.000 0.987 78 D CA 1.926 55.919 54.000 -0.011 0.000 0.829 78 D CB -0.309 40.486 40.800 -0.009 0.000 0.961 78 D HN 0.434 nan 8.370 nan 0.000 0.460 79 T N 0.585 115.118 114.554 -0.034 0.000 2.746 79 T HA -0.091 4.259 4.350 0.001 0.000 0.267 79 T C 2.122 176.785 174.700 -0.062 0.000 1.039 79 T CA 0.890 62.964 62.100 -0.044 0.000 1.142 79 T CB -0.094 68.756 68.868 -0.030 0.000 0.866 79 T HN 0.140 nan 8.240 nan 0.000 0.444 80 M N 0.746 120.303 119.600 -0.071 0.000 2.132 80 M HA 0.009 4.489 4.480 0.001 0.000 0.263 80 M C 2.824 179.090 176.300 -0.056 0.000 1.065 80 M CA 1.408 56.660 55.300 -0.081 0.000 1.122 80 M CB -0.401 32.149 32.600 -0.084 0.000 1.365 80 M HN 0.299 nan 8.290 nan 0.000 0.411 81 A N 0.412 123.208 122.820 -0.041 0.000 1.902 81 A HA -0.188 4.132 4.320 0.001 0.000 0.217 81 A C 1.895 179.460 177.584 -0.030 0.000 1.181 81 A CA 1.802 53.824 52.037 -0.025 0.000 0.623 81 A CB -0.702 18.290 19.000 -0.012 0.000 0.818 81 A HN 0.537 nan 8.150 nan 0.000 0.443 82 E N -1.001 119.177 120.200 -0.036 0.000 2.077 82 E HA -0.217 4.133 4.350 0.001 0.000 0.193 82 E C 2.270 178.839 176.600 -0.050 0.000 0.989 82 E CA 1.207 57.585 56.400 -0.038 0.000 0.800 82 E CB -0.136 29.541 29.700 -0.037 0.000 0.746 82 E HN 0.453 nan 8.360 nan 0.000 0.452 83 R N 1.273 121.733 120.500 -0.067 0.000 2.096 83 R HA -0.101 4.240 4.340 0.001 0.000 0.235 83 R C 1.973 178.230 176.300 -0.073 0.000 1.127 83 R CA 1.597 57.646 56.100 -0.085 0.000 0.968 83 R CB -0.663 29.560 30.300 -0.127 0.000 0.861 83 R HN 0.161 nan 8.270 nan 0.000 0.440 84 A N -0.393 122.393 122.820 -0.057 0.000 1.902 84 A HA -0.098 4.222 4.320 0.001 0.000 0.217 84 A C 2.279 179.842 177.584 -0.036 0.000 1.181 84 A CA 1.812 53.825 52.037 -0.040 0.000 0.623 84 A CB -0.658 18.329 19.000 -0.022 0.000 0.818 84 A HN 0.180 nan 8.150 nan 0.000 0.443 85 V N -0.254 119.640 119.914 -0.034 0.000 2.427 85 V HA -0.288 3.832 4.120 0.001 0.000 0.248 85 V C 2.537 178.607 176.094 -0.041 0.000 1.051 85 V CA 2.086 64.367 62.300 -0.030 0.000 1.048 85 V CB -0.986 30.823 31.823 -0.023 0.000 0.666 85 V HN 0.625 nan 8.190 nan 0.000 0.456 86 Q N -0.189 119.582 119.800 -0.050 0.000 2.181 86 Q HA -0.115 4.225 4.340 0.001 0.000 0.205 86 Q C 1.957 177.915 176.000 -0.071 0.000 0.980 86 Q CA 1.388 57.155 55.803 -0.060 0.000 0.862 86 Q CB -0.190 28.510 28.738 -0.063 0.000 0.905 86 Q HN 0.551 nan 8.270 nan 0.000 0.429 87 L N -1.186 119.998 121.223 -0.065 0.000 2.591 87 L HA 0.163 4.504 4.340 0.001 0.000 0.228 87 L C 1.048 177.881 176.870 -0.061 0.000 1.133 87 L CA 0.397 55.196 54.840 -0.067 0.000 0.880 87 L CB 0.126 42.149 42.059 -0.060 0.000 1.033 87 L HN 0.429 nan 8.230 nan 0.000 0.450 88 G N -0.555 108.212 108.800 -0.055 0.000 2.176 88 G HA2 -0.200 3.761 3.960 0.001 0.000 0.232 88 G HA3 -0.200 3.761 3.960 0.001 0.000 0.232 88 G C 0.509 175.396 174.900 -0.022 0.000 0.986 88 G CA -0.276 44.799 45.100 -0.042 0.000 0.643 88 G HN 0.494 nan 8.290 nan 0.000 0.522 89 G N -1.106 107.681 108.800 -0.021 0.000 2.557 89 G HA2 0.625 4.585 3.960 0.001 0.000 0.292 89 G HA3 0.625 4.585 3.960 0.001 0.000 0.292 89 G C -0.260 174.636 174.900 -0.007 0.000 1.237 89 G CA 0.021 45.114 45.100 -0.011 0.000 0.978 89 G HN 0.917 nan 8.290 nan 0.000 0.498 90 V N 0.622 120.536 119.914 -0.001 0.000 2.370 90 V HA 0.576 4.697 4.120 0.001 0.000 0.283 90 V C 0.653 176.749 176.094 0.003 0.000 1.023 90 V CA -0.749 61.552 62.300 0.002 0.000 0.857 90 V CB 0.999 32.825 31.823 0.006 0.000 0.985 90 V HN 1.004 nan 8.190 nan 0.000 0.443 91 A N 6.637 129.458 122.820 0.002 0.000 2.366 91 A HA 0.735 5.055 4.320 0.001 0.000 0.272 91 A C -0.490 177.100 177.584 0.010 0.000 1.135 91 A CA -0.220 51.820 52.037 0.004 0.000 0.804 91 A CB 0.074 19.074 19.000 -0.000 0.000 1.064 91 A HN 0.813 nan 8.150 nan 0.000 0.499 92 L N 2.709 123.940 121.223 0.014 0.000 2.298 92 L HA 0.645 4.985 4.340 0.001 0.000 0.284 92 L C 0.854 177.737 176.870 0.022 0.000 1.013 92 L CA -0.125 54.725 54.840 0.018 0.000 0.824 92 L CB 1.963 44.033 42.059 0.018 0.000 1.221 92 L HN 0.853 nan 8.230 nan 0.000 0.418 93 G N 0.649 109.463 108.800 0.023 0.000 5.253 93 G HA2 0.152 4.112 3.960 0.001 0.000 0.238 93 G HA3 0.152 4.112 3.960 0.001 0.000 0.238 93 G C 0.090 175.007 174.900 0.029 0.000 0.867 93 G CA -0.042 45.075 45.100 0.029 0.000 0.717 93 G HN 0.513 nan 8.290 nan 0.000 0.405 94 T N -3.043 111.526 114.554 0.026 0.000 2.918 94 T HA 0.403 4.753 4.350 0.001 0.000 0.283 94 T C 1.591 176.308 174.700 0.029 0.000 1.001 94 T CA 0.381 62.496 62.100 0.026 0.000 1.041 94 T CB 1.668 70.550 68.868 0.023 0.000 1.028 94 T HN -0.134 nan 8.240 nan 0.000 0.511 95 T N 1.581 116.153 114.554 0.030 0.000 2.699 95 T HA -0.170 4.180 4.350 0.001 0.000 0.268 95 T C 2.001 176.719 174.700 0.029 0.000 1.036 95 T CA 1.872 63.992 62.100 0.032 0.000 1.147 95 T CB -0.379 68.510 68.868 0.034 0.000 0.862 95 T HN 0.658 nan 8.240 nan 0.000 0.446 96 Q N 0.378 120.193 119.800 0.026 0.000 2.079 96 Q HA 0.004 4.344 4.340 0.001 0.000 0.200 96 Q C 2.531 178.545 176.000 0.023 0.000 0.974 96 Q CA 0.863 56.680 55.803 0.024 0.000 0.840 96 Q CB -0.729 28.022 28.738 0.021 0.000 0.898 96 Q HN 0.353 nan 8.270 nan 0.000 0.430 97 V N 0.487 120.415 119.914 0.023 0.000 2.295 97 V HA -0.257 3.863 4.120 0.001 0.000 0.246 97 V C 2.017 178.125 176.094 0.024 0.000 1.049 97 V CA 1.759 64.072 62.300 0.022 0.000 1.024 97 V CB -0.538 31.298 31.823 0.022 0.000 0.648 97 V HN 0.327 nan 8.190 nan 0.000 0.447 98 I N 0.507 121.094 120.570 0.028 0.000 2.179 98 I HA -0.263 3.907 4.170 0.001 0.000 0.242 98 I C 2.503 178.637 176.117 0.028 0.000 1.088 98 I CA 1.931 63.248 61.300 0.029 0.000 1.357 98 I CB -0.715 37.305 38.000 0.033 0.000 1.051 98 I HN 0.401 nan 8.210 nan 0.000 0.409 99 N N 0.417 119.135 118.700 0.029 0.000 2.104 99 N HA -0.239 4.501 4.740 0.001 0.000 0.190 99 N C 2.008 177.532 175.510 0.024 0.000 1.024 99 N CA 1.915 54.982 53.050 0.029 0.000 0.853 99 N CB 0.031 38.536 38.487 0.030 0.000 1.008 99 N HN 0.284 nan 8.380 nan 0.000 0.424 100 S N -0.073 115.640 115.700 0.022 0.000 2.387 100 S HA 0.013 4.484 4.470 0.001 0.000 0.226 100 S C 1.542 176.152 174.600 0.017 0.000 1.026 100 S CA 1.029 59.240 58.200 0.019 0.000 0.972 100 S CB 0.106 63.317 63.200 0.018 0.000 0.814 100 S HN 0.365 nan 8.310 nan 0.000 0.477 101 K N 0.233 120.644 120.400 0.019 0.000 2.380 101 K HA 0.172 4.493 4.320 0.001 0.000 0.198 101 K C 0.501 177.110 176.600 0.016 0.000 1.070 101 K CA -0.049 56.248 56.287 0.017 0.000 1.040 101 K CB 0.532 33.042 32.500 0.017 0.000 0.903 101 K HN 0.174 nan 8.250 nan 0.000 0.549 102 T N 2.673 117.239 114.554 0.019 0.000 2.934 102 T HA 0.049 4.399 4.350 0.001 0.000 0.306 102 T C -1.735 172.972 174.700 0.012 0.000 1.042 102 T CA -1.257 60.852 62.100 0.016 0.000 1.145 102 T CB 0.704 69.583 68.868 0.019 0.000 0.982 102 T HN 0.021 nan 8.240 nan 0.000 0.544 103 P HA 0.222 nan 4.420 nan 0.000 0.255 103 P C -0.082 177.220 177.300 0.004 0.000 1.248 103 P CA 0.125 63.225 63.100 0.002 0.000 0.807 103 P CB 0.167 31.863 31.700 -0.007 0.000 1.150 104 L N 0.617 121.844 121.223 0.007 0.000 2.305 104 L HA 0.311 4.651 4.340 0.001 0.000 0.281 104 L C 0.934 177.825 176.870 0.036 0.000 1.085 104 L CA -0.907 53.943 54.840 0.018 0.000 0.813 104 L CB 0.738 42.803 42.059 0.011 0.000 1.157 104 L HN -0.139 nan 8.230 nan 0.000 0.436 105 K N 2.172 122.596 120.400 0.041 0.000 2.489 105 K HA 0.005 4.326 4.320 0.001 0.000 0.278 105 K C 0.317 176.957 176.600 0.065 0.000 1.000 105 K CA -0.083 56.228 56.287 0.040 0.000 1.012 105 K CB 0.670 33.186 32.500 0.027 0.000 0.903 105 K HN 0.580 nan 8.250 nan 0.000 0.485 106 S N 3.330 119.063 115.700 0.056 0.000 2.593 106 S HA -0.126 4.344 4.470 0.001 0.000 0.300 106 S C -0.752 173.905 174.600 0.095 0.000 1.267 106 S CA -0.201 58.046 58.200 0.079 0.000 1.065 106 S CB -0.027 63.204 63.200 0.052 0.000 0.807 106 S HN 0.452 nan 8.310 nan 0.000 0.499 107 Y N 7.195 127.513 120.300 0.031 0.000 2.319 107 Y HA 0.376 4.926 4.550 0.001 0.000 0.328 107 Y C -1.775 174.144 175.900 0.031 0.000 1.133 107 Y CA -2.012 56.110 58.100 0.037 0.000 1.265 107 Y CB 0.580 39.075 38.460 0.057 0.000 1.218 107 Y HN 0.514 nan 8.280 nan 0.000 0.508 108 P HA 0.057 nan 4.420 nan 0.000 0.271 108 P C -0.059 177.197 177.300 -0.074 0.000 1.216 108 P CA 0.250 63.207 63.100 -0.238 0.000 0.771 108 P CB 1.108 32.594 31.700 -0.357 0.000 0.864 109 L N 1.604 122.832 121.223 0.008 0.000 2.585 109 L HA 0.062 4.402 4.340 0.001 0.000 0.226 109 L C 0.959 177.833 176.870 0.005 0.000 1.113 109 L CA 0.491 55.375 54.840 0.073 0.000 0.876 109 L CB -0.286 41.824 42.059 0.085 0.000 1.072 109 L HN 0.362 nan 8.230 nan 0.000 0.468 110 D N 0.423 120.787 120.400 -0.061 0.000 2.462 110 D HA 0.115 4.755 4.640 0.001 0.000 0.221 110 D C 0.479 176.679 176.300 -0.166 0.000 1.173 110 D CA -0.224 53.731 54.000 -0.074 0.000 0.831 110 D CB -0.159 40.630 40.800 -0.018 0.000 1.001 110 D HN 0.335 nan 8.370 nan 0.000 0.499 111 I N -3.070 117.324 120.570 -0.293 0.000 2.577 111 I HA 0.563 4.733 4.170 0.001 0.000 0.305 111 I C -0.029 175.804 176.117 -0.473 0.000 0.986 111 I CA -0.821 60.267 61.300 -0.353 0.000 1.189 111 I CB 1.699 39.433 38.000 -0.444 0.000 1.355 111 I HN -0.273 nan 8.210 nan 0.000 0.476 112 H N 1.538 120.633 119.070 0.042 0.000 2.916 112 H HA 0.275 4.832 4.556 0.001 0.000 0.229 112 H C -0.040 175.439 175.328 0.250 0.000 0.917 112 H CA -0.355 55.828 56.048 0.226 0.000 1.048 112 H CB 0.340 30.177 29.762 0.125 0.000 1.417 112 H HN 0.623 nan 8.280 nan 0.000 0.445 113 N N 1.312 120.150 118.700 0.229 0.000 2.412 113 N HA -0.052 4.688 4.740 0.001 0.000 0.254 113 N C 0.960 176.622 175.510 0.252 0.000 1.232 113 N CA -0.101 53.060 53.050 0.185 0.000 0.880 113 N CB 1.721 40.265 38.487 0.096 0.000 1.076 113 N HN -0.030 nan 8.380 nan 0.000 0.458 114 V N 1.919 121.971 119.914 0.230 0.000 2.278 114 V HA -0.323 3.797 4.120 0.001 0.000 0.251 114 V C 2.247 178.441 176.094 0.167 0.000 1.062 114 V CA 1.688 64.117 62.300 0.215 0.000 1.038 114 V CB -0.436 31.480 31.823 0.155 0.000 0.646 114 V HN 0.724 nan 8.190 nan 0.000 0.447 115 Q N -0.573 119.292 119.800 0.109 0.000 2.135 115 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 115 Q C 2.044 178.083 176.000 0.064 0.000 0.981 115 Q CA 1.734 57.581 55.803 0.072 0.000 0.856 115 Q CB -0.582 28.184 28.738 0.047 0.000 0.902 115 Q HN 0.669 nan 8.270 nan 0.000 0.425 116 D N -0.484 119.944 120.400 0.048 0.000 2.117 116 D HA -0.107 4.534 4.640 0.001 0.000 0.198 116 D C 1.860 178.140 176.300 -0.034 0.000 0.982 116 D CA 1.007 54.989 54.000 -0.029 0.000 0.828 116 D CB -0.268 40.473 40.800 -0.098 0.000 0.967 116 D HN 0.435 nan 8.370 nan 0.000 0.464 117 H N 0.035 119.154 119.070 0.082 0.000 2.353 117 H HA 0.047 4.603 4.556 0.001 0.000 0.300 117 H C 2.216 177.625 175.328 0.134 0.000 1.090 117 H CA 0.726 56.866 56.048 0.153 0.000 1.327 117 H CB -0.041 29.823 29.762 0.169 0.000 1.383 117 H HN 0.033 nan 8.280 nan 0.000 0.508 118 L N 0.345 121.686 121.223 0.196 0.000 2.083 118 L HA -0.205 4.136 4.340 0.001 0.000 0.209 118 L C 2.176 179.106 176.870 0.100 0.000 1.083 118 L CA 1.398 56.306 54.840 0.113 0.000 0.752 118 L CB -0.223 41.873 42.059 0.063 0.000 0.899 118 L HN 0.243 nan 8.230 nan 0.000 0.433 119 K N -0.576 119.873 120.400 0.081 0.000 2.097 119 K HA -0.139 4.182 4.320 0.001 0.000 0.205 119 K C 2.088 178.733 176.600 0.075 0.000 1.050 119 K CA 0.945 57.268 56.287 0.060 0.000 0.938 119 K CB 0.008 32.525 32.500 0.028 0.000 0.718 119 K HN 0.205 nan 8.250 nan 0.000 0.442 120 E N 0.952 121.201 120.200 0.082 0.000 2.106 120 E HA -0.126 4.224 4.350 0.001 0.000 0.192 120 E C 2.110 178.868 176.600 0.264 0.000 0.984 120 E CA 0.909 57.367 56.400 0.098 0.000 0.806 120 E CB -0.111 29.554 29.700 -0.059 0.000 0.750 120 E HN 0.295 nan 8.360 nan 0.000 0.458 121 L N 0.532 121.946 121.223 0.319 0.000 2.056 121 L HA -0.123 4.218 4.340 0.001 0.000 0.207 121 L C 2.562 179.591 176.870 0.264 0.000 1.078 121 L CA 1.036 56.068 54.840 0.321 0.000 0.749 121 L CB -0.538 41.632 42.059 0.185 0.000 0.901 121 L HN 0.049 nan 8.230 nan 0.000 0.433 122 A N 0.028 122.941 122.820 0.156 0.000 1.908 122 A HA -0.253 4.067 4.320 0.001 0.000 0.218 122 A C 1.932 179.609 177.584 0.154 0.000 1.181 122 A CA 2.092 54.209 52.037 0.132 0.000 0.627 122 A CB -0.551 18.504 19.000 0.091 0.000 0.818 122 A HN 0.361 nan 8.150 nan 0.000 0.445 123 D N -0.556 119.923 120.400 0.132 0.000 2.104 123 D HA -0.134 4.507 4.640 0.001 0.000 0.194 123 D C 2.223 178.590 176.300 0.113 0.000 0.994 123 D CA 1.377 55.438 54.000 0.102 0.000 0.830 123 D CB -0.311 40.532 40.800 0.072 0.000 0.959 123 D HN 0.475 nan 8.370 nan 0.000 0.452 124 R N -0.764 119.831 120.500 0.159 0.000 2.090 124 R HA -0.058 4.282 4.340 0.001 0.000 0.228 124 R C 2.370 178.708 176.300 0.062 0.000 1.110 124 R CA 0.556 56.724 56.100 0.114 0.000 0.973 124 R CB -0.303 30.085 30.300 0.147 0.000 0.869 124 R HN 0.235 nan 8.270 nan 0.000 0.440 125 Y N 0.631 120.934 120.300 0.004 0.000 2.207 125 Y HA -0.202 4.349 4.550 0.001 0.000 0.287 125 Y C 2.433 178.305 175.900 -0.048 0.000 1.156 125 Y CA 1.439 59.519 58.100 -0.034 0.000 1.182 125 Y CB -0.317 38.149 38.460 0.010 0.000 0.979 125 Y HN 0.126 nan 8.280 nan 0.000 0.521 126 A N -1.011 121.888 122.820 0.131 0.000 1.968 126 A HA -0.086 4.234 4.320 0.001 0.000 0.217 126 A C 2.384 179.971 177.584 0.005 0.000 1.169 126 A CA 1.471 53.544 52.037 0.060 0.000 0.638 126 A CB -1.028 18.012 19.000 0.065 0.000 0.812 126 A HN 0.242 nan 8.150 nan 0.000 0.446 127 V N -0.380 119.532 119.914 -0.004 0.000 2.295 127 V HA -0.225 3.895 4.120 0.001 0.000 0.246 127 V C 2.582 178.634 176.094 -0.071 0.000 1.049 127 V CA 2.089 64.371 62.300 -0.030 0.000 1.024 127 V CB -0.642 31.166 31.823 -0.024 0.000 0.648 127 V HN 0.380 nan 8.190 nan 0.000 0.447 128 V N 0.134 119.971 119.914 -0.128 0.000 2.307 128 V HA -0.210 3.911 4.120 0.001 0.000 0.245 128 V C 2.659 178.655 176.094 -0.163 0.000 1.045 128 V CA 1.943 64.122 62.300 -0.202 0.000 1.024 128 V CB -1.081 30.486 31.823 -0.427 0.000 0.651 128 V HN 0.550 nan 8.190 nan 0.000 0.449 129 A N 0.503 123.241 122.820 -0.138 0.000 1.873 129 A HA -0.204 4.116 4.320 0.001 0.000 0.215 129 A C 2.050 179.589 177.584 -0.075 0.000 1.186 129 A CA 1.968 53.943 52.037 -0.103 0.000 0.616 129 A CB -0.663 18.302 19.000 -0.058 0.000 0.823 129 A HN 0.574 nan 8.150 nan 0.000 0.442 130 N N -0.053 118.613 118.700 -0.056 0.000 2.244 130 N HA -0.128 4.612 4.740 0.001 0.000 0.183 130 N C 1.346 176.819 175.510 -0.061 0.000 1.016 130 N CA 1.618 54.639 53.050 -0.048 0.000 0.866 130 N CB -0.385 38.084 38.487 -0.030 0.000 0.980 130 N HN 0.680 nan 8.380 nan 0.000 0.430 131 D N -0.002 120.355 120.400 -0.072 0.000 2.137 131 D HA -0.034 4.606 4.640 0.001 0.000 0.202 131 D C 1.850 178.073 176.300 -0.130 0.000 0.970 131 D CA 0.274 54.222 54.000 -0.086 0.000 0.837 131 D CB 0.072 40.825 40.800 -0.078 0.000 0.981 131 D HN -0.081 nan 8.370 nan 0.000 0.475 132 V N 0.326 120.166 119.914 -0.124 0.000 2.515 132 V HA -0.143 3.978 4.120 0.001 0.000 0.250 132 V C 2.388 178.383 176.094 -0.165 0.000 1.058 132 V CA 1.699 63.885 62.300 -0.189 0.000 1.064 132 V CB -0.417 31.384 31.823 -0.038 0.000 0.675 132 V HN 0.171 nan 8.190 nan 0.000 0.461 133 R N -0.292 120.147 120.500 -0.100 0.000 2.081 133 R HA -0.168 4.172 4.340 0.001 0.000 0.235 133 R C 2.391 178.653 176.300 -0.064 0.000 1.131 133 R CA 1.895 57.953 56.100 -0.070 0.000 0.960 133 R CB -0.160 30.105 30.300 -0.059 0.000 0.856 133 R HN 0.489 nan 8.270 nan 0.000 0.436 134 K N -0.402 119.952 120.400 -0.077 0.000 2.097 134 K HA -0.036 4.284 4.320 0.001 0.000 0.205 134 K C 2.000 178.556 176.600 -0.073 0.000 1.050 134 K CA 1.101 57.351 56.287 -0.062 0.000 0.938 134 K CB -0.043 32.422 32.500 -0.058 0.000 0.718 134 K HN 0.172 nan 8.250 nan 0.000 0.442 135 A N 1.579 124.304 122.820 -0.158 0.000 1.972 135 A HA -0.159 4.161 4.320 0.001 0.000 0.219 135 A C 2.052 179.655 177.584 0.032 0.000 1.169 135 A CA 1.215 53.124 52.037 -0.214 0.000 0.635 135 A CB -0.668 17.918 19.000 -0.689 0.000 0.810 135 A HN 0.189 nan 8.150 nan 0.000 0.446 136 I N -0.214 120.402 120.570 0.078 0.000 2.145 136 I HA -0.284 3.886 4.170 0.001 0.000 0.244 136 I C 2.552 178.741 176.117 0.120 0.000 1.075 136 I CA 1.489 62.904 61.300 0.190 0.000 1.332 136 I CB -0.589 37.467 38.000 0.093 0.000 1.033 136 I HN 0.393 nan 8.210 nan 0.000 0.410 137 G N -0.351 108.483 108.800 0.057 0.000 2.650 137 G HA2 -0.106 3.854 3.960 0.001 0.000 0.214 137 G HA3 -0.106 3.854 3.960 0.001 0.000 0.214 137 G C 1.440 176.364 174.900 0.039 0.000 1.136 137 G CA 0.159 45.280 45.100 0.035 0.000 0.789 137 G HN 0.422 nan 8.290 nan 0.000 0.536 138 E N 0.066 120.300 120.200 0.056 0.000 2.318 138 E HA 0.234 4.584 4.350 0.001 0.000 0.193 138 E C 1.376 178.025 176.600 0.082 0.000 0.998 138 E CA -0.003 56.429 56.400 0.055 0.000 0.859 138 E CB 0.271 29.995 29.700 0.039 0.000 0.812 138 E HN 0.303 nan 8.360 nan 0.000 0.492 139 A N 2.168 125.065 122.820 0.129 0.000 2.437 139 A HA 0.046 4.367 4.320 0.001 0.000 0.303 139 A C 1.112 178.715 177.584 0.032 0.000 1.324 139 A CA -0.261 51.836 52.037 0.100 0.000 0.983 139 A CB -0.067 19.002 19.000 0.116 0.000 1.142 139 A HN 0.199 nan 8.150 nan 0.000 0.541 140 K N 1.996 122.405 120.400 0.015 0.000 2.147 140 K HA -0.141 4.179 4.320 0.001 0.000 0.205 140 K C 0.117 176.703 176.600 -0.023 0.000 1.049 140 K CA 1.251 57.536 56.287 -0.003 0.000 0.936 140 K CB -0.239 32.259 32.500 -0.003 0.000 0.722 140 K HN 0.541 nan 8.250 nan 0.000 0.446 141 D N 1.626 122.003 120.400 -0.039 0.000 2.346 141 D HA 0.003 4.644 4.640 0.001 0.000 0.260 141 D C 0.163 176.414 176.300 -0.080 0.000 1.252 141 D CA 0.001 53.963 54.000 -0.064 0.000 0.895 141 D CB 1.129 41.878 40.800 -0.085 0.000 1.097 141 D HN 0.145 nan 8.370 nan 0.000 0.489 142 E N 2.095 122.257 120.200 -0.065 0.000 2.118 142 E HA -0.174 4.176 4.350 0.001 0.000 0.195 142 E C 1.146 177.692 176.600 -0.090 0.000 0.992 142 E CA 1.168 57.530 56.400 -0.064 0.000 0.804 142 E CB 0.124 29.796 29.700 -0.047 0.000 0.741 142 E HN 0.545 nan 8.360 nan 0.000 0.458 143 D N -0.242 120.097 120.400 -0.101 0.000 2.117 143 D HA -0.123 4.517 4.640 0.001 0.000 0.197 143 D C 1.896 178.082 176.300 -0.190 0.000 0.987 143 D CA 1.490 55.418 54.000 -0.121 0.000 0.829 143 D CB -0.506 40.229 40.800 -0.109 0.000 0.961 143 D HN 0.144 nan 8.370 nan 0.000 0.460 144 T N 0.598 115.002 114.554 -0.250 0.000 2.777 144 T HA -0.072 4.278 4.350 0.001 0.000 0.266 144 T C 2.016 176.376 174.700 -0.566 0.000 1.040 144 T CA 1.376 63.193 62.100 -0.471 0.000 1.141 144 T CB -0.275 68.313 68.868 -0.468 0.000 0.868 144 T HN 0.192 nan 8.240 nan 0.000 0.444 145 A N 1.535 124.193 122.820 -0.271 0.000 1.940 145 A HA -0.172 4.149 4.320 0.001 0.000 0.219 145 A C 2.070 179.609 177.584 -0.075 0.000 1.176 145 A CA 2.139 54.117 52.037 -0.099 0.000 0.631 145 A CB -0.806 18.180 19.000 -0.024 0.000 0.814 145 A HN 0.535 nan 8.150 nan 0.000 0.446 146 D N -0.263 120.074 120.400 -0.105 0.000 2.097 146 D HA -0.118 4.522 4.640 0.001 0.000 0.197 146 D C 1.734 177.992 176.300 -0.071 0.000 0.984 146 D CA 1.377 55.336 54.000 -0.068 0.000 0.826 146 D CB -0.222 40.538 40.800 -0.067 0.000 0.973 146 D HN 0.471 nan 8.370 nan 0.000 0.460 147 I N -0.203 120.277 120.570 -0.150 0.000 2.118 147 I HA -0.298 3.873 4.170 0.001 0.000 0.241 147 I C 1.866 177.965 176.117 -0.030 0.000 1.070 147 I CA 0.845 62.065 61.300 -0.135 0.000 1.327 147 I CB -0.356 37.484 38.000 -0.266 0.000 1.034 147 I HN 0.065 nan 8.210 nan 0.000 0.405 148 F N 0.894 120.790 119.950 -0.090 0.000 2.216 148 F HA -0.173 4.354 4.527 0.001 0.000 0.300 148 F C 2.742 178.482 175.800 -0.101 0.000 1.085 148 F CA 1.284 59.219 58.000 -0.107 0.000 1.326 148 F CB -1.883 37.068 39.000 -0.081 0.000 1.027 148 F HN 0.061 nan 8.300 nan 0.000 0.497 149 T N 0.007 114.622 114.554 0.102 0.000 2.746 149 T HA -0.157 4.193 4.350 0.001 0.000 0.267 149 T C 2.336 177.022 174.700 -0.023 0.000 1.039 149 T CA 1.421 63.534 62.100 0.022 0.000 1.142 149 T CB -0.622 68.251 68.868 0.008 0.000 0.866 149 T HN 0.275 nan 8.240 nan 0.000 0.444 150 A N 1.348 124.161 122.820 -0.012 0.000 1.930 150 A HA 0.246 4.566 4.320 0.001 0.000 0.217 150 A C 2.638 180.120 177.584 -0.170 0.000 1.175 150 A CA 1.666 53.702 52.037 -0.003 0.000 0.627 150 A CB -1.034 18.027 19.000 0.101 0.000 0.815 150 A HN 0.497 nan 8.150 nan 0.000 0.443 151 A N -0.741 121.893 122.820 -0.310 0.000 1.902 151 A HA -0.103 4.217 4.320 0.001 0.000 0.217 151 A C 2.491 179.885 177.584 -0.318 0.000 1.181 151 A CA 2.150 53.798 52.037 -0.649 0.000 0.623 151 A CB -0.983 17.830 19.000 -0.310 0.000 0.818 151 A HN 0.568 nan 8.150 nan 0.000 0.443 152 S N -0.729 114.880 115.700 -0.152 0.000 2.368 152 S HA -0.188 4.282 4.470 0.001 0.000 0.225 152 S C 2.196 176.686 174.600 -0.183 0.000 1.030 152 S CA 1.496 59.620 58.200 -0.127 0.000 0.999 152 S CB -0.346 62.812 63.200 -0.071 0.000 0.844 152 S HN 0.596 nan 8.310 nan 0.000 0.459 153 R N 0.446 120.841 120.500 -0.175 0.000 2.081 153 R HA -0.063 4.277 4.340 0.001 0.000 0.235 153 R C 2.011 178.130 176.300 -0.302 0.000 1.131 153 R CA 1.698 57.689 56.100 -0.182 0.000 0.960 153 R CB -0.378 29.850 30.300 -0.120 0.000 0.856 153 R HN 0.419 nan 8.270 nan 0.000 0.436 154 D N 0.278 120.439 120.400 -0.398 0.000 2.097 154 D HA -0.120 4.521 4.640 0.001 0.000 0.197 154 D C 1.896 177.519 176.300 -1.129 0.000 0.984 154 D CA 0.787 54.315 54.000 -0.786 0.000 0.826 154 D CB -0.039 40.402 40.800 -0.598 0.000 0.973 154 D HN 0.036 nan 8.370 nan 0.000 0.460 155 L N 1.093 121.936 121.223 -0.633 0.000 2.046 155 L HA -0.174 4.166 4.340 0.001 0.000 0.208 155 L C 1.721 178.432 176.870 -0.266 0.000 1.077 155 L CA 1.632 56.228 54.840 -0.407 0.000 0.747 155 L CB -0.867 41.041 42.059 -0.250 0.000 0.896 155 L HN 0.012 nan 8.230 nan 0.000 0.432 156 D N -0.495 119.763 120.400 -0.237 0.000 2.144 156 D HA -0.186 4.454 4.640 0.001 0.000 0.200 156 D C 2.169 178.417 176.300 -0.086 0.000 0.978 156 D CA 0.937 54.863 54.000 -0.123 0.000 0.833 156 D CB 0.064 40.794 40.800 -0.116 0.000 0.961 156 D HN 0.239 nan 8.370 nan 0.000 0.470 157 K N -0.173 120.096 120.400 -0.219 0.000 2.026 157 K HA -0.138 4.183 4.320 0.001 0.000 0.208 157 K C 1.883 178.376 176.600 -0.178 0.000 1.048 157 K CA 0.961 57.163 56.287 -0.143 0.000 0.929 157 K CB -0.112 32.208 32.500 -0.300 0.000 0.713 157 K HN -0.021 nan 8.250 nan 0.000 0.439 158 F N 1.235 120.937 119.950 -0.413 0.000 2.146 158 F HA -0.134 4.393 4.527 0.000 0.000 0.298 158 F C 2.175 177.807 175.800 -0.279 0.000 1.096 158 F CA 0.432 58.021 58.000 -0.685 0.000 1.275 158 F CB -1.231 37.084 39.000 -1.142 0.000 1.008 158 F HN 0.076 nan 8.300 nan 0.000 0.480 159 L N -0.313 120.957 121.223 0.079 0.000 2.012 159 L HA -0.222 4.119 4.340 0.001 0.000 0.210 159 L C 2.289 179.271 176.870 0.186 0.000 1.073 159 L CA 1.795 56.707 54.840 0.119 0.000 0.748 159 L CB -1.213 40.925 42.059 0.132 0.000 0.891 159 L HN 0.323 nan 8.230 nan 0.000 0.431 160 W N -0.367 120.956 121.300 0.039 0.000 2.335 160 W HA -0.262 4.398 4.660 0.000 0.000 0.311 160 W C 2.190 178.873 176.519 0.274 0.000 1.213 160 W CA 1.595 59.005 57.345 0.108 0.000 1.274 160 W CB -0.707 28.786 29.460 0.055 0.000 1.148 160 W HN 0.170 nan 8.180 nan 0.000 0.498 161 F N 0.583 120.405 119.950 -0.214 0.000 2.171 161 F HA -0.162 4.365 4.527 0.000 0.000 0.300 161 F C 2.324 178.036 175.800 -0.148 0.000 1.090 161 F CA 1.288 59.097 58.000 -0.318 0.000 1.293 161 F CB -1.382 37.628 39.000 0.018 0.000 1.013 161 F HN -0.085 nan 8.300 nan 0.000 0.486 162 I N -0.405 120.259 120.570 0.156 0.000 2.286 162 I HA -0.237 3.933 4.170 0.001 0.000 0.245 162 I C 2.228 178.360 176.117 0.026 0.000 1.104 162 I CA 1.210 62.540 61.300 0.050 0.000 1.397 162 I CB -0.401 37.588 38.000 -0.018 0.000 1.072 162 I HN 0.089 nan 8.210 nan 0.000 0.417 163 E N 0.256 120.491 120.200 0.059 0.000 2.150 163 E HA -0.143 4.207 4.350 0.001 0.000 0.193 163 E C 2.205 178.832 176.600 0.045 0.000 0.985 163 E CA 1.152 57.594 56.400 0.070 0.000 0.814 163 E CB 0.028 29.802 29.700 0.125 0.000 0.752 163 E HN 0.338 nan 8.360 nan 0.000 0.466 164 S N 0.890 116.586 115.700 -0.006 0.000 2.481 164 S HA -0.006 4.464 4.470 0.001 0.000 0.231 164 S C 1.358 175.915 174.600 -0.071 0.000 0.996 164 S CA 0.337 58.508 58.200 -0.048 0.000 0.942 164 S CB 0.003 63.080 63.200 -0.204 0.000 0.768 164 S HN 0.258 nan 8.310 nan 0.000 0.520 165 N N 0.920 119.575 118.700 -0.075 0.000 2.412 165 N HA 0.185 4.925 4.740 0.001 0.000 0.184 165 N C 0.020 175.514 175.510 -0.026 0.000 1.101 165 N CA 0.213 53.220 53.050 -0.070 0.000 0.881 165 N CB 0.237 38.668 38.487 -0.093 0.000 0.969 165 N HN 0.403 nan 8.380 nan 0.000 0.459 166 I N 1.974 122.542 120.570 -0.003 0.000 2.471 166 I HA 0.011 4.182 4.170 0.001 0.000 0.286 166 I C 0.959 177.085 176.117 0.015 0.000 1.079 166 I CA -0.055 61.254 61.300 0.015 0.000 1.398 166 I CB 0.713 38.730 38.000 0.029 0.000 1.403 166 I HN -0.096 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440