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 1l8i_1_C DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS 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 0.000 175.516 175.510 0.010 0.000 1.280 13 N CA 0.000 53.055 53.050 0.008 0.000 0.885 13 N CB 0.000 38.493 38.487 0.010 0.000 1.341 14 L N 0.881 122.113 121.223 0.015 0.000 2.331 14 L HA 0.579 4.920 4.340 0.001 0.000 0.275 14 L C -0.723 176.168 176.870 0.034 0.000 1.022 14 L CA -1.132 53.720 54.840 0.019 0.000 0.812 14 L CB 1.299 43.370 42.059 0.019 0.000 1.257 14 L HN 0.376 nan 8.230 nan 0.000 0.435 15 L N 1.176 122.418 121.223 0.032 0.000 2.358 15 L HA 0.363 4.704 4.340 0.001 0.000 0.268 15 L C -0.331 176.589 176.870 0.083 0.000 1.032 15 L CA -0.399 54.474 54.840 0.055 0.000 0.805 15 L CB 1.149 43.227 42.059 0.032 0.000 1.253 15 L HN 0.466 nan 8.230 nan 0.000 0.452 16 Y N 0.466 120.763 120.300 -0.004 0.000 2.319 16 Y HA 0.360 4.910 4.550 0.001 0.000 0.328 16 Y C 0.130 176.027 175.900 -0.004 0.000 1.133 16 Y CA 0.465 58.563 58.100 -0.004 0.000 1.265 16 Y CB 1.054 39.512 38.460 -0.003 0.000 1.218 16 Y HN 0.615 nan 8.280 nan 0.000 0.508 17 T N 6.032 119.966 114.554 -1.033 0.000 3.159 17 T HA 0.250 4.600 4.350 0.001 0.000 0.343 17 T C 0.077 174.298 174.700 -0.798 0.000 1.364 17 T CA -0.798 60.817 62.100 -0.809 0.000 1.102 17 T CB 0.948 69.618 68.868 -0.330 0.000 1.263 17 T HN 0.858 nan 8.240 nan 0.000 0.477 18 R N 2.169 122.321 120.500 -0.581 0.000 2.377 18 R HA 0.027 4.368 4.340 0.001 0.000 0.207 18 R C 0.915 177.124 176.300 -0.152 0.000 1.075 18 R CA 0.098 56.042 56.100 -0.261 0.000 1.035 18 R CB -0.100 30.131 30.300 -0.114 0.000 0.857 18 R HN 0.404 nan 8.270 nan 0.000 0.475 19 N N 2.863 121.459 118.700 -0.173 0.000 2.427 19 N HA -0.079 4.662 4.740 0.001 0.000 0.269 19 N C -0.712 174.752 175.510 -0.076 0.000 1.235 19 N CA 0.224 53.212 53.050 -0.103 0.000 0.934 19 N CB 0.678 39.104 38.487 -0.102 0.000 1.121 19 N HN 0.129 nan 8.380 nan 0.000 0.480 20 D N 3.173 123.546 120.400 -0.045 0.000 2.845 20 D HA 0.055 4.695 4.640 0.001 0.000 0.235 20 D C -0.382 175.907 176.300 -0.019 0.000 1.158 20 D CA -0.339 53.648 54.000 -0.023 0.000 0.990 20 D CB -0.203 40.592 40.800 -0.009 0.000 1.094 20 D HN -0.038 nan 8.370 nan 0.000 0.486 21 V N 1.498 121.398 119.914 -0.024 0.000 2.394 21 V HA 0.216 4.336 4.120 0.001 0.000 0.282 21 V C 0.638 176.725 176.094 -0.011 0.000 1.031 21 V CA -1.035 61.253 62.300 -0.019 0.000 0.881 21 V CB 1.333 33.141 31.823 -0.024 0.000 0.982 21 V HN 0.564 nan 8.190 nan 0.000 0.451 22 S N 2.322 118.018 115.700 -0.007 0.000 2.784 22 S HA -0.081 4.390 4.470 0.001 0.000 0.322 22 S C 0.738 175.337 174.600 -0.002 0.000 1.234 22 S CA -0.096 58.103 58.200 -0.002 0.000 1.064 22 S CB -0.040 63.159 63.200 -0.002 0.000 0.787 22 S HN 0.789 nan 8.310 nan 0.000 0.506 23 D N 2.908 123.310 120.400 0.004 0.000 2.239 23 D HA -0.185 4.456 4.640 0.001 0.000 0.202 23 D C 2.102 178.402 176.300 0.001 0.000 0.993 23 D CA 1.812 55.815 54.000 0.005 0.000 0.874 23 D CB -0.304 40.503 40.800 0.012 0.000 0.922 23 D HN 0.786 nan 8.370 nan 0.000 0.464 24 S N 0.217 115.917 115.700 0.000 0.000 2.355 24 S HA -0.181 4.289 4.470 0.001 0.000 0.222 24 S C 1.994 176.591 174.600 -0.005 0.000 1.031 24 S CA 0.954 59.153 58.200 -0.002 0.000 0.993 24 S CB -0.295 62.904 63.200 -0.002 0.000 0.859 24 S HN 0.042 nan 8.310 nan 0.000 0.453 25 E N 1.585 121.781 120.200 -0.007 0.000 2.268 25 E HA 0.021 4.371 4.350 0.001 0.000 0.195 25 E C 1.914 178.506 176.600 -0.013 0.000 0.995 25 E CA 1.066 57.459 56.400 -0.011 0.000 0.836 25 E CB -0.171 29.522 29.700 -0.012 0.000 0.763 25 E HN 0.657 nan 8.360 nan 0.000 0.491 26 K N 0.081 120.474 120.400 -0.012 0.000 1.980 26 K HA -0.053 4.268 4.320 0.001 0.000 0.208 26 K C 2.156 178.748 176.600 -0.013 0.000 1.043 26 K CA 1.283 57.561 56.287 -0.016 0.000 0.938 26 K CB -0.130 32.362 32.500 -0.014 0.000 0.724 26 K HN -0.032 nan 8.250 nan 0.000 0.438 27 K N 0.733 121.128 120.400 -0.009 0.000 2.074 27 K HA -0.187 4.133 4.320 0.001 0.000 0.209 27 K C 2.212 178.806 176.600 -0.009 0.000 1.048 27 K CA 1.478 57.761 56.287 -0.007 0.000 0.926 27 K CB -0.219 32.279 32.500 -0.003 0.000 0.713 27 K HN 0.177 nan 8.250 nan 0.000 0.444 28 A N 0.819 123.633 122.820 -0.009 0.000 1.858 28 A HA -0.165 4.156 4.320 0.001 0.000 0.216 28 A C 2.283 179.859 177.584 -0.014 0.000 1.190 28 A CA 2.113 54.144 52.037 -0.010 0.000 0.617 28 A CB -0.980 18.014 19.000 -0.010 0.000 0.827 28 A HN 0.258 nan 8.150 nan 0.000 0.443 29 T N -0.278 114.266 114.554 -0.018 0.000 2.737 29 T HA -0.105 4.245 4.350 0.001 0.000 0.265 29 T C 1.872 176.556 174.700 -0.026 0.000 1.038 29 T CA 1.525 63.611 62.100 -0.024 0.000 1.144 29 T CB -0.457 68.395 68.868 -0.026 0.000 0.866 29 T HN 0.132 nan 8.240 nan 0.000 0.434 30 V N 1.689 121.589 119.914 -0.023 0.000 2.469 30 V HA -0.151 3.970 4.120 0.001 0.000 0.251 30 V C 2.658 178.740 176.094 -0.020 0.000 1.064 30 V CA 1.591 63.877 62.300 -0.022 0.000 1.066 30 V CB -0.489 31.323 31.823 -0.017 0.000 0.667 30 V HN 0.448 nan 8.190 nan 0.000 0.461 31 E N -0.051 120.140 120.200 -0.015 0.000 2.076 31 E HA -0.148 4.202 4.350 0.001 0.000 0.190 31 E C 2.134 178.726 176.600 -0.014 0.000 0.979 31 E CA 0.910 57.303 56.400 -0.012 0.000 0.807 31 E CB -0.129 29.566 29.700 -0.008 0.000 0.761 31 E HN 0.464 nan 8.360 nan 0.000 0.454 32 L N 1.115 122.327 121.223 -0.018 0.000 2.046 32 L HA -0.145 4.196 4.340 0.001 0.000 0.208 32 L C 2.303 179.154 176.870 -0.032 0.000 1.077 32 L CA 1.483 56.310 54.840 -0.021 0.000 0.747 32 L CB -0.731 41.314 42.059 -0.024 0.000 0.896 32 L HN 0.117 nan 8.230 nan 0.000 0.432 33 L N -0.625 120.573 121.223 -0.042 0.000 1.988 33 L HA -0.204 4.136 4.340 0.001 0.000 0.207 33 L C 2.399 179.236 176.870 -0.054 0.000 1.071 33 L CA 1.384 56.186 54.840 -0.063 0.000 0.744 33 L CB -0.874 41.146 42.059 -0.065 0.000 0.893 33 L HN 0.334 nan 8.230 nan 0.000 0.433 34 N N 0.144 118.823 118.700 -0.035 0.000 2.184 34 N HA -0.242 4.498 4.740 0.001 0.000 0.190 34 N C 1.904 177.409 175.510 -0.008 0.000 1.011 34 N CA 1.282 54.319 53.050 -0.021 0.000 0.867 34 N CB -0.241 38.239 38.487 -0.012 0.000 0.993 34 N HN 0.273 nan 8.380 nan 0.000 0.433 35 R N 0.689 121.186 120.500 -0.006 0.000 2.073 35 R HA -0.072 4.268 4.340 0.001 0.000 0.234 35 R C 1.975 178.295 176.300 0.032 0.000 1.134 35 R CA 1.196 57.303 56.100 0.011 0.000 0.952 35 R CB 0.109 30.413 30.300 0.008 0.000 0.850 35 R HN 0.218 nan 8.270 nan 0.000 0.433 36 Q N -0.128 119.680 119.800 0.014 0.000 2.079 36 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 36 Q C 2.263 178.306 176.000 0.072 0.000 0.974 36 Q CA 1.281 57.115 55.803 0.050 0.000 0.840 36 Q CB -0.319 28.351 28.738 -0.113 0.000 0.898 36 Q HN 0.235 nan 8.270 nan 0.000 0.430 37 V N 1.650 121.546 119.914 -0.030 0.000 2.282 37 V HA -0.289 3.832 4.120 0.001 0.000 0.249 37 V C 2.376 178.519 176.094 0.081 0.000 1.057 37 V CA 1.733 64.029 62.300 -0.006 0.000 1.032 37 V CB -0.642 31.166 31.823 -0.025 0.000 0.645 37 V HN 0.269 nan 8.190 nan 0.000 0.447 38 I N -0.596 120.013 120.570 0.065 0.000 2.142 38 I HA -0.337 3.833 4.170 0.001 0.000 0.240 38 I C 2.675 178.844 176.117 0.087 0.000 1.078 38 I CA 2.087 63.425 61.300 0.063 0.000 1.343 38 I CB -0.504 37.521 38.000 0.042 0.000 1.046 38 I HN 0.364 nan 8.210 nan 0.000 0.405 39 Q N 0.496 120.364 119.800 0.115 0.000 2.112 39 Q HA -0.240 4.100 4.340 0.001 0.000 0.206 39 Q C 2.225 178.270 176.000 0.075 0.000 0.987 39 Q CA 2.082 57.942 55.803 0.094 0.000 0.858 39 Q CB -0.054 28.762 28.738 0.129 0.000 0.905 39 Q HN 0.349 nan 8.270 nan 0.000 0.420 40 F N 0.210 120.126 119.950 -0.057 0.000 2.098 40 F HA -0.109 4.419 4.527 0.000 0.000 0.294 40 F C 2.118 177.889 175.800 -0.049 0.000 1.107 40 F CA 0.869 58.832 58.000 -0.062 0.000 1.234 40 F CB -0.401 38.579 39.000 -0.032 0.000 1.002 40 F HN 0.067 nan 8.300 nan 0.000 0.472 41 I N -0.001 120.670 120.570 0.168 0.000 2.194 41 I HA -0.351 3.819 4.170 0.001 0.000 0.246 41 I C 2.174 178.307 176.117 0.027 0.000 1.093 41 I CA 1.962 63.311 61.300 0.082 0.000 1.355 41 I CB -0.463 37.575 38.000 0.064 0.000 1.046 41 I HN 0.127 nan 8.210 nan 0.000 0.413 42 D N 0.853 121.262 120.400 0.014 0.000 2.117 42 D HA -0.156 4.484 4.640 0.001 0.000 0.198 42 D C 2.277 178.536 176.300 -0.069 0.000 0.982 42 D CA 0.905 54.897 54.000 -0.014 0.000 0.828 42 D CB -0.052 40.747 40.800 -0.002 0.000 0.967 42 D HN 0.202 nan 8.370 nan 0.000 0.464 43 L N 0.366 121.508 121.223 -0.136 0.000 2.079 43 L HA -0.205 4.135 4.340 0.001 0.000 0.210 43 L C 2.291 179.040 176.870 -0.202 0.000 1.081 43 L CA 1.842 56.528 54.840 -0.258 0.000 0.752 43 L CB -0.522 41.235 42.059 -0.505 0.000 0.896 43 L HN 0.216 nan 8.230 nan 0.000 0.433 44 S N -0.356 115.269 115.700 -0.126 0.000 2.368 44 S HA -0.190 4.280 4.470 0.001 0.000 0.224 44 S C 1.948 176.478 174.600 -0.116 0.000 1.029 44 S CA 0.900 59.048 58.200 -0.086 0.000 0.988 44 S CB -0.770 62.414 63.200 -0.026 0.000 0.838 44 S HN 0.434 nan 8.310 nan 0.000 0.462 45 L N 0.935 122.107 121.223 -0.086 0.000 2.042 45 L HA -0.069 4.271 4.340 0.001 0.000 0.210 45 L C 2.666 179.452 176.870 -0.141 0.000 1.076 45 L CA 1.474 56.265 54.840 -0.082 0.000 0.749 45 L CB -0.698 41.352 42.059 -0.015 0.000 0.893 45 L HN 0.317 nan 8.230 nan 0.000 0.432 46 I N -0.698 119.782 120.570 -0.149 0.000 2.286 46 I HA -0.268 3.903 4.170 0.001 0.000 0.248 46 I C 2.500 178.416 176.117 -0.335 0.000 1.115 46 I CA 1.421 62.564 61.300 -0.261 0.000 1.392 46 I CB -0.556 37.323 38.000 -0.202 0.000 1.065 46 I HN 0.267 nan 8.210 nan 0.000 0.418 47 T N 0.555 114.989 114.554 -0.200 0.000 2.720 47 T HA -0.173 4.178 4.350 0.001 0.000 0.268 47 T C 2.009 176.524 174.700 -0.309 0.000 1.037 47 T CA 1.144 63.155 62.100 -0.148 0.000 1.144 47 T CB -0.108 68.741 68.868 -0.031 0.000 0.864 47 T HN 0.143 nan 8.240 nan 0.000 0.444 48 K N 0.854 120.985 120.400 -0.449 0.000 2.097 48 K HA 0.013 4.333 4.320 0.001 0.000 0.205 48 K C 2.526 178.682 176.600 -0.740 0.000 1.050 48 K CA 0.816 56.604 56.287 -0.831 0.000 0.938 48 K CB -0.349 31.480 32.500 -1.118 0.000 0.718 48 K HN 0.280 nan 8.250 nan 0.000 0.442 49 Q N 0.378 119.954 119.800 -0.374 0.000 2.014 49 Q HA -0.133 4.207 4.340 0.001 0.000 0.207 49 Q C 2.058 178.018 176.000 -0.067 0.000 0.993 49 Q CA 1.978 57.748 55.803 -0.056 0.000 0.850 49 Q CB -0.392 28.271 28.738 -0.125 0.000 0.916 49 Q HN 0.278 nan 8.270 nan 0.000 0.417 50 A N 0.034 122.683 122.820 -0.285 0.000 1.865 50 A HA -0.270 4.050 4.320 0.001 0.000 0.217 50 A C 1.951 179.350 177.584 -0.308 0.000 1.191 50 A CA 2.182 53.988 52.037 -0.384 0.000 0.623 50 A CB -1.195 17.680 19.000 -0.208 0.000 0.826 50 A HN 0.640 nan 8.150 nan 0.000 0.444 51 H N -1.530 117.361 119.070 -0.298 0.000 2.267 51 H HA -0.262 4.294 4.556 0.000 0.000 0.291 51 H C 1.887 177.283 175.328 0.113 0.000 1.094 51 H CA 2.778 58.687 56.048 -0.231 0.000 1.227 51 H CB -0.372 29.079 29.762 -0.519 0.000 1.351 51 H HN 0.617 nan 8.280 nan 0.000 0.483 52 W N 0.796 122.062 121.300 -0.056 0.000 2.354 52 W HA -0.058 4.602 4.660 -0.000 0.000 0.315 52 W C 1.667 178.201 176.519 0.025 0.000 1.206 52 W CA 1.035 58.364 57.345 -0.026 0.000 1.290 52 W CB -0.917 28.582 29.460 0.063 0.000 1.152 52 W HN 0.362 nan 8.180 nan 0.000 0.489 53 N N 0.539 119.410 118.700 0.286 0.000 2.362 53 N HA 0.024 4.764 4.740 0.001 0.000 0.204 53 N C 0.484 176.149 175.510 0.257 0.000 1.166 53 N CA 0.378 53.580 53.050 0.252 0.000 0.831 53 N CB -0.257 38.400 38.487 0.284 0.000 1.008 53 N HN 0.258 nan 8.380 nan 0.000 0.472 54 M N -0.528 119.160 119.600 0.147 0.000 2.444 54 M HA 0.536 5.017 4.480 0.001 0.000 0.319 54 M C -0.341 176.056 176.300 0.161 0.000 1.183 54 M CA -0.374 55.074 55.300 0.246 0.000 1.032 54 M CB 1.602 34.320 32.600 0.197 0.000 1.569 54 M HN -0.251 nan 8.290 nan 0.000 0.468 55 R N -0.049 120.543 120.500 0.153 0.000 2.692 55 R HA 0.840 5.181 4.340 0.001 0.000 0.269 55 R C -0.789 175.544 176.300 0.056 0.000 1.030 55 R CA -0.244 55.812 56.100 -0.073 0.000 0.882 55 R CB 2.309 32.543 30.300 -0.110 0.000 1.250 55 R HN 1.199 nan 8.270 nan 0.000 0.465 56 G N 0.288 109.094 108.800 0.009 0.000 2.373 56 G HA2 0.250 4.210 3.960 0.001 0.000 0.634 56 G HA3 0.250 4.210 3.960 0.001 0.000 0.634 56 G C -1.083 173.876 174.900 0.099 0.000 1.267 56 G CA -0.596 44.538 45.100 0.056 0.000 1.008 56 G HN 0.777 nan 8.290 nan 0.000 0.497 57 A N -0.318 122.545 122.820 0.073 0.000 2.561 57 A HA 0.503 4.823 4.320 0.001 0.000 0.234 57 A C 1.407 179.041 177.584 0.083 0.000 1.055 57 A CA 1.691 53.767 52.037 0.066 0.000 0.756 57 A CB -0.398 18.626 19.000 0.040 0.000 0.986 57 A HN 2.368 nan 8.150 nan 0.000 0.505 58 N N 0.201 118.940 118.700 0.064 0.000 2.741 58 N HA -0.246 4.494 4.740 0.001 0.000 0.251 58 N C 0.526 176.062 175.510 0.044 0.000 1.112 58 N CA 0.845 53.911 53.050 0.027 0.000 0.750 58 N CB -1.129 37.355 38.487 -0.005 0.000 1.119 58 N HN 0.794 nan 8.380 nan 0.000 0.561 59 F N 1.023 120.962 119.950 -0.019 0.000 2.000 59 F HA -0.250 4.277 4.527 0.000 0.000 0.296 59 F C 2.248 178.041 175.800 -0.012 0.000 1.159 59 F CA 2.050 60.040 58.000 -0.017 0.000 1.183 59 F CB -0.572 38.404 39.000 -0.040 0.000 0.959 59 F HN 0.176 nan 8.300 nan 0.000 0.490 60 I N 1.400 121.604 120.570 -0.610 0.000 2.091 60 I HA -0.350 3.821 4.170 0.001 0.000 0.240 60 I C 2.495 178.384 176.117 -0.380 0.000 1.046 60 I CA 1.915 62.824 61.300 -0.651 0.000 1.306 60 I CB -1.363 36.519 38.000 -0.197 0.000 1.018 60 I HN 0.377 nan 8.210 nan 0.000 0.404 61 A N -0.522 122.158 122.820 -0.234 0.000 1.892 61 A HA -0.213 4.108 4.320 0.001 0.000 0.218 61 A C 2.387 179.829 177.584 -0.238 0.000 1.188 61 A CA 2.689 54.606 52.037 -0.200 0.000 0.631 61 A CB -1.404 17.500 19.000 -0.161 0.000 0.822 61 A HN 0.380 nan 8.150 nan 0.000 0.447 62 V N -0.105 119.673 119.914 -0.227 0.000 2.307 62 V HA -0.282 3.838 4.120 0.001 0.000 0.245 62 V C 2.503 178.457 176.094 -0.234 0.000 1.045 62 V CA 2.132 64.304 62.300 -0.213 0.000 1.024 62 V CB -1.120 30.631 31.823 -0.119 0.000 0.651 62 V HN 0.816 nan 8.190 nan 0.000 0.449 63 H N 0.811 119.633 119.070 -0.414 0.000 2.289 63 H HA -0.232 4.324 4.556 0.000 0.000 0.294 63 H C 2.332 177.555 175.328 -0.175 0.000 1.095 63 H CA 2.504 58.329 56.048 -0.372 0.000 1.256 63 H CB 0.094 29.322 29.762 -0.891 0.000 1.359 63 H HN 0.566 nan 8.280 nan 0.000 0.487 64 E N 0.203 120.269 120.200 -0.223 0.000 2.072 64 E HA -0.172 4.179 4.350 0.001 0.000 0.191 64 E C 2.553 178.935 176.600 -0.363 0.000 0.985 64 E CA 0.884 57.136 56.400 -0.247 0.000 0.801 64 E CB -0.137 29.469 29.700 -0.157 0.000 0.750 64 E HN 0.490 nan 8.360 nan 0.000 0.452 65 M N 0.893 120.252 119.600 -0.402 0.000 2.106 65 M HA -0.206 4.274 4.480 0.001 0.000 0.259 65 M C 1.795 177.512 176.300 -0.971 0.000 1.068 65 M CA 1.335 56.275 55.300 -0.602 0.000 1.100 65 M CB 0.055 32.329 32.600 -0.543 0.000 1.351 65 M HN 0.104 nan 8.290 nan 0.000 0.404 66 L N 0.489 121.271 121.223 -0.735 0.000 2.079 66 L HA -0.244 4.096 4.340 0.001 0.000 0.210 66 L C 2.161 178.657 176.870 -0.622 0.000 1.081 66 L CA 1.824 56.258 54.840 -0.676 0.000 0.752 66 L CB -1.945 39.909 42.059 -0.341 0.000 0.896 66 L HN 0.384 nan 8.230 nan 0.000 0.433 67 D N -0.194 119.831 120.400 -0.626 0.000 2.123 67 D HA -0.150 4.491 4.640 0.001 0.000 0.196 67 D C 2.104 178.168 176.300 -0.394 0.000 0.992 67 D CA 1.454 55.119 54.000 -0.559 0.000 0.833 67 D CB -0.030 40.471 40.800 -0.499 0.000 0.954 67 D HN 0.353 nan 8.370 nan 0.000 0.455 68 G N 0.335 108.872 108.800 -0.438 0.000 2.513 68 G HA2 -0.292 3.669 3.960 0.001 0.000 0.219 68 G HA3 -0.292 3.669 3.960 0.001 0.000 0.219 68 G C 1.453 176.233 174.900 -0.201 0.000 1.160 68 G CA 0.699 45.610 45.100 -0.314 0.000 0.767 68 G HN 0.183 nan 8.290 nan 0.000 0.571 69 F N 0.771 120.462 119.950 -0.432 0.000 2.102 69 F HA 0.036 4.564 4.527 0.001 0.000 0.298 69 F C 2.651 178.363 175.800 -0.146 0.000 1.105 69 F CA 0.946 58.613 58.000 -0.556 0.000 1.239 69 F CB -1.152 37.501 39.000 -0.578 0.000 0.991 69 F HN 0.070 nan 8.300 nan 0.000 0.474 70 R N 0.081 120.596 120.500 0.025 0.000 2.113 70 R HA -0.197 4.144 4.340 0.001 0.000 0.244 70 R C 2.131 178.448 176.300 0.028 0.000 1.142 70 R CA 2.296 58.388 56.100 -0.012 0.000 0.953 70 R CB -0.628 29.573 30.300 -0.165 0.000 0.860 70 R HN 0.249 nan 8.270 nan 0.000 0.438 71 T N 0.418 114.969 114.554 -0.004 0.000 2.652 71 T HA -0.167 4.183 4.350 0.001 0.000 0.267 71 T C 1.779 176.531 174.700 0.085 0.000 1.039 71 T CA 1.600 63.711 62.100 0.018 0.000 1.153 71 T CB -0.348 68.513 68.868 -0.011 0.000 0.863 71 T HN 0.498 nan 8.240 nan 0.000 0.428 72 A N 1.045 123.973 122.820 0.179 0.000 1.902 72 A HA -0.019 4.301 4.320 0.001 0.000 0.217 72 A C 2.212 179.992 177.584 0.328 0.000 1.181 72 A CA 1.171 53.365 52.037 0.261 0.000 0.623 72 A CB -0.816 18.532 19.000 0.580 0.000 0.818 72 A HN 0.335 nan 8.150 nan 0.000 0.443 73 L N -0.020 121.444 121.223 0.403 0.000 2.012 73 L HA -0.177 4.164 4.340 0.001 0.000 0.210 73 L C 2.427 179.487 176.870 0.316 0.000 1.073 73 L CA 1.729 56.820 54.840 0.419 0.000 0.748 73 L CB -0.735 41.478 42.059 0.258 0.000 0.891 73 L HN 0.438 nan 8.230 nan 0.000 0.431 74 I N -1.917 118.756 120.570 0.171 0.000 2.286 74 I HA -0.375 3.795 4.170 0.001 0.000 0.248 74 I C 2.779 178.934 176.117 0.062 0.000 1.115 74 I CA 1.107 62.468 61.300 0.102 0.000 1.392 74 I CB -0.515 37.516 38.000 0.050 0.000 1.065 74 I HN 0.446 nan 8.210 nan 0.000 0.418 75 C N 0.977 120.291 119.300 0.024 0.000 2.442 75 C HA -0.215 4.245 4.460 0.001 0.000 0.279 75 C C 2.952 177.894 174.990 -0.080 0.000 1.237 75 C CA 1.221 60.198 59.018 -0.068 0.000 1.722 75 C CB -1.165 26.481 27.740 -0.156 0.000 2.056 75 C HN 0.470 nan 8.230 nan 0.000 0.469 76 H N 0.370 119.461 119.070 0.034 0.000 2.290 76 H HA -0.142 4.415 4.556 0.001 0.000 0.298 76 H C 2.322 177.555 175.328 -0.157 0.000 1.087 76 H CA 2.051 58.067 56.048 -0.054 0.000 1.291 76 H CB -1.163 28.595 29.762 -0.008 0.000 1.369 76 H HN 0.584 nan 8.280 nan 0.000 0.492 77 L N 0.544 121.784 121.223 0.029 0.000 1.976 77 L HA -0.302 4.038 4.340 0.001 0.000 0.223 77 L C 2.672 179.505 176.870 -0.061 0.000 1.081 77 L CA 2.140 56.941 54.840 -0.065 0.000 0.784 77 L CB -0.604 41.511 42.059 0.094 0.000 0.896 77 L HN 0.268 nan 8.230 nan 0.000 0.438 78 A N -1.159 121.649 122.820 -0.019 0.000 1.940 78 A HA -0.230 4.090 4.320 0.001 0.000 0.219 78 A C 2.187 179.746 177.584 -0.040 0.000 1.176 78 A CA 2.400 54.422 52.037 -0.025 0.000 0.631 78 A CB -1.185 17.807 19.000 -0.014 0.000 0.814 78 A HN 0.631 nan 8.150 nan 0.000 0.446 79 T N 0.200 114.727 114.554 -0.045 0.000 2.720 79 T HA -0.188 4.162 4.350 0.001 0.000 0.268 79 T C 1.935 176.599 174.700 -0.061 0.000 1.037 79 T CA 1.885 63.958 62.100 -0.046 0.000 1.144 79 T CB -0.335 68.513 68.868 -0.034 0.000 0.864 79 T HN 0.496 nan 8.240 nan 0.000 0.444 80 M N 0.872 120.416 119.600 -0.094 0.000 2.099 80 M HA -0.005 4.476 4.480 0.001 0.000 0.262 80 M C 2.906 179.155 176.300 -0.085 0.000 1.067 80 M CA 1.541 56.771 55.300 -0.116 0.000 1.124 80 M CB -0.535 31.943 32.600 -0.203 0.000 1.353 80 M HN 0.298 nan 8.290 nan 0.000 0.410 81 A N 0.495 123.270 122.820 -0.074 0.000 1.908 81 A HA -0.199 4.122 4.320 0.001 0.000 0.218 81 A C 1.939 179.498 177.584 -0.040 0.000 1.181 81 A CA 1.873 53.880 52.037 -0.050 0.000 0.627 81 A CB -0.768 18.211 19.000 -0.035 0.000 0.818 81 A HN 0.546 nan 8.150 nan 0.000 0.445 82 E N -1.060 119.116 120.200 -0.040 0.000 2.077 82 E HA -0.242 4.108 4.350 0.001 0.000 0.193 82 E C 2.302 178.880 176.600 -0.037 0.000 0.989 82 E CA 1.324 57.703 56.400 -0.034 0.000 0.800 82 E CB -0.145 29.536 29.700 -0.032 0.000 0.746 82 E HN 0.467 nan 8.360 nan 0.000 0.452 83 R N 1.182 121.656 120.500 -0.043 0.000 2.096 83 R HA -0.103 4.237 4.340 0.001 0.000 0.235 83 R C 1.963 178.239 176.300 -0.041 0.000 1.127 83 R CA 1.643 57.717 56.100 -0.043 0.000 0.968 83 R CB -0.681 29.590 30.300 -0.048 0.000 0.861 83 R HN 0.153 nan 8.270 nan 0.000 0.440 84 A N -0.339 122.456 122.820 -0.042 0.000 1.877 84 A HA -0.098 4.223 4.320 0.001 0.000 0.216 84 A C 2.318 179.883 177.584 -0.031 0.000 1.186 84 A CA 1.815 53.830 52.037 -0.036 0.000 0.620 84 A CB -0.785 18.194 19.000 -0.035 0.000 0.822 84 A HN 0.177 nan 8.150 nan 0.000 0.443 85 V N 0.022 119.918 119.914 -0.030 0.000 2.490 85 V HA -0.308 3.813 4.120 0.001 0.000 0.250 85 V C 2.576 178.650 176.094 -0.033 0.000 1.061 85 V CA 2.183 64.467 62.300 -0.027 0.000 1.064 85 V CB -0.955 30.854 31.823 -0.023 0.000 0.670 85 V HN 0.640 nan 8.190 nan 0.000 0.461 86 Q N -0.336 119.442 119.800 -0.037 0.000 2.170 86 Q HA -0.078 4.262 4.340 0.001 0.000 0.203 86 Q C 1.904 177.873 176.000 -0.052 0.000 0.976 86 Q CA 1.214 56.990 55.803 -0.045 0.000 0.858 86 Q CB -0.148 28.564 28.738 -0.043 0.000 0.907 86 Q HN 0.539 nan 8.270 nan 0.000 0.433 87 L N -0.646 120.550 121.223 -0.045 0.000 2.645 87 L HA 0.144 4.484 4.340 0.001 0.000 0.235 87 L C 0.987 177.832 176.870 -0.040 0.000 1.150 87 L CA 0.385 55.198 54.840 -0.044 0.000 0.911 87 L CB -0.139 41.899 42.059 -0.036 0.000 1.077 87 L HN 0.442 nan 8.230 nan 0.000 0.438 88 G N -0.508 108.267 108.800 -0.040 0.000 2.175 88 G HA2 -0.223 3.738 3.960 0.001 0.000 0.244 88 G HA3 -0.223 3.738 3.960 0.001 0.000 0.244 88 G C 0.576 175.468 174.900 -0.014 0.000 0.982 88 G CA -0.148 44.935 45.100 -0.029 0.000 0.641 88 G HN 0.511 nan 8.290 nan 0.000 0.527 89 G N -1.236 107.554 108.800 -0.017 0.000 2.508 89 G HA2 0.601 4.562 3.960 0.001 0.000 0.278 89 G HA3 0.601 4.562 3.960 0.001 0.000 0.278 89 G C -0.401 174.494 174.900 -0.009 0.000 1.389 89 G CA 0.156 45.249 45.100 -0.012 0.000 1.050 89 G HN 1.019 nan 8.290 nan 0.000 0.522 90 V N 0.576 120.485 119.914 -0.007 0.000 2.447 90 V HA 0.560 4.681 4.120 0.001 0.000 0.292 90 V C 0.504 176.594 176.094 -0.007 0.000 1.021 90 V CA -0.806 61.491 62.300 -0.005 0.000 0.850 90 V CB 0.911 32.734 31.823 -0.000 0.000 1.005 90 V HN 1.052 nan 8.190 nan 0.000 0.426 91 A N 6.623 129.438 122.820 -0.009 0.000 2.524 91 A HA 0.579 4.900 4.320 0.001 0.000 0.250 91 A C -0.313 177.268 177.584 -0.004 0.000 1.078 91 A CA 0.204 52.235 52.037 -0.011 0.000 0.761 91 A CB -0.057 18.935 19.000 -0.013 0.000 1.012 91 A HN 0.811 nan 8.150 nan 0.000 0.500 92 L N 3.172 124.393 121.223 -0.002 0.000 2.294 92 L HA 0.590 4.930 4.340 0.001 0.000 0.283 92 L C 0.973 177.848 176.870 0.009 0.000 1.015 92 L CA -0.079 54.764 54.840 0.004 0.000 0.831 92 L CB 1.794 43.856 42.059 0.006 0.000 1.217 92 L HN 0.874 nan 8.230 nan 0.000 0.420 93 G N 0.670 109.477 108.800 0.012 0.000 4.530 93 G HA2 0.089 4.049 3.960 0.001 0.000 0.284 93 G HA3 0.089 4.049 3.960 0.001 0.000 0.284 93 G C 0.251 175.164 174.900 0.021 0.000 1.008 93 G CA -0.044 45.066 45.100 0.018 0.000 0.770 93 G HN 0.506 nan 8.290 nan 0.000 0.424 94 T N -2.921 111.645 114.554 0.019 0.000 2.904 94 T HA 0.339 4.690 4.350 0.001 0.000 0.290 94 T C 1.496 176.211 174.700 0.024 0.000 1.018 94 T CA 0.587 62.699 62.100 0.021 0.000 1.075 94 T CB 1.956 70.835 68.868 0.018 0.000 0.986 94 T HN -0.053 nan 8.240 nan 0.000 0.523 95 T N 1.058 115.629 114.554 0.027 0.000 2.759 95 T HA -0.186 4.164 4.350 0.001 0.000 0.269 95 T C 1.953 176.670 174.700 0.028 0.000 1.042 95 T CA 1.816 63.935 62.100 0.030 0.000 1.140 95 T CB -0.488 68.400 68.868 0.033 0.000 0.864 95 T HN 0.691 nan 8.240 nan 0.000 0.455 96 Q N 0.676 120.490 119.800 0.024 0.000 2.030 96 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 96 Q C 2.533 178.546 176.000 0.021 0.000 0.986 96 Q CA 1.426 57.242 55.803 0.022 0.000 0.843 96 Q CB -1.338 27.411 28.738 0.019 0.000 0.904 96 Q HN 0.506 nan 8.270 nan 0.000 0.420 97 V N 1.925 121.851 119.914 0.020 0.000 2.287 97 V HA -0.240 3.880 4.120 0.001 0.000 0.248 97 V C 2.532 178.639 176.094 0.022 0.000 1.053 97 V CA 1.398 63.709 62.300 0.019 0.000 1.027 97 V CB -0.605 31.229 31.823 0.017 0.000 0.646 97 V HN 0.231 nan 8.190 nan 0.000 0.447 98 I N 0.982 121.567 120.570 0.025 0.000 2.099 98 I HA -0.269 3.901 4.170 0.001 0.000 0.239 98 I C 2.439 178.573 176.117 0.028 0.000 1.066 98 I CA 2.350 63.667 61.300 0.028 0.000 1.324 98 I CB -1.809 36.210 38.000 0.031 0.000 1.037 98 I HN 0.460 nan 8.210 nan 0.000 0.401 99 N N 1.017 119.735 118.700 0.030 0.000 2.182 99 N HA -0.219 4.522 4.740 0.001 0.000 0.192 99 N C 1.824 177.351 175.510 0.028 0.000 1.007 99 N CA 2.272 55.341 53.050 0.031 0.000 0.873 99 N CB 0.036 38.542 38.487 0.031 0.000 0.998 99 N HN 0.530 nan 8.380 nan 0.000 0.436 100 S N -0.477 115.237 115.700 0.024 0.000 2.310 100 S HA 0.071 4.541 4.470 0.001 0.000 0.205 100 S C 1.638 176.250 174.600 0.020 0.000 1.020 100 S CA 0.215 58.428 58.200 0.021 0.000 0.939 100 S CB -0.378 62.833 63.200 0.018 0.000 0.919 100 S HN 0.109 nan 8.310 nan 0.000 0.501 101 K N 1.792 122.204 120.400 0.020 0.000 2.280 101 K HA 0.008 4.329 4.320 0.001 0.000 0.202 101 K C 1.055 177.668 176.600 0.021 0.000 1.047 101 K CA 0.776 57.074 56.287 0.019 0.000 0.942 101 K CB -1.168 31.343 32.500 0.018 0.000 0.739 101 K HN 0.558 nan 8.250 nan 0.000 0.457 102 T N 3.851 118.419 114.554 0.023 0.000 2.866 102 T HA 0.004 4.355 4.350 0.001 0.000 0.293 102 T C -1.657 173.055 174.700 0.020 0.000 1.005 102 T CA -1.087 61.027 62.100 0.023 0.000 1.162 102 T CB 0.708 69.591 68.868 0.025 0.000 0.968 102 T HN 0.060 nan 8.240 nan 0.000 0.530 103 P HA 0.217 nan 4.420 nan 0.000 0.257 103 P C -0.334 176.975 177.300 0.014 0.000 1.325 103 P CA 0.031 63.139 63.100 0.014 0.000 0.850 103 P CB 0.081 31.787 31.700 0.011 0.000 1.324 104 L N 0.432 121.665 121.223 0.017 0.000 2.280 104 L HA 0.370 4.710 4.340 0.001 0.000 0.287 104 L C 0.872 177.769 176.870 0.046 0.000 1.023 104 L CA -0.976 53.881 54.840 0.028 0.000 0.819 104 L CB 1.430 43.500 42.059 0.019 0.000 1.212 104 L HN -0.163 nan 8.230 nan 0.000 0.420 105 K N 2.292 122.720 120.400 0.047 0.000 2.527 105 K HA 0.001 4.322 4.320 0.001 0.000 0.278 105 K C 0.337 176.980 176.600 0.072 0.000 0.981 105 K CA 0.188 56.503 56.287 0.046 0.000 1.009 105 K CB 0.907 33.426 32.500 0.031 0.000 0.895 105 K HN 0.606 nan 8.250 nan 0.000 0.493 106 S N 3.244 118.983 115.700 0.065 0.000 2.571 106 S HA -0.161 4.310 4.470 0.001 0.000 0.298 106 S C -0.523 174.148 174.600 0.118 0.000 1.280 106 S CA 0.031 58.286 58.200 0.092 0.000 1.052 106 S CB -0.018 63.220 63.200 0.064 0.000 0.799 106 S HN 0.414 nan 8.310 nan 0.000 0.501 107 Y N 6.313 126.640 120.300 0.044 0.000 2.316 107 Y HA 0.389 4.940 4.550 0.001 0.000 0.331 107 Y C -1.679 174.250 175.900 0.048 0.000 1.083 107 Y CA -2.007 56.126 58.100 0.055 0.000 1.206 107 Y CB 0.783 39.292 38.460 0.081 0.000 1.195 107 Y HN 0.534 nan 8.280 nan 0.000 0.497 108 P HA 0.002 nan 4.420 nan 0.000 0.267 108 P C -0.307 176.966 177.300 -0.044 0.000 1.205 108 P CA 0.422 63.400 63.100 -0.204 0.000 0.765 108 P CB 0.893 32.390 31.700 -0.339 0.000 0.828 109 L N 2.282 123.520 121.223 0.026 0.000 2.741 109 L HA 0.125 4.465 4.340 0.001 0.000 0.237 109 L C 1.289 178.160 176.870 0.001 0.000 1.178 109 L CA 0.193 55.082 54.840 0.082 0.000 0.973 109 L CB -0.367 41.750 42.059 0.097 0.000 1.255 109 L HN 0.417 nan 8.230 nan 0.000 0.498 110 D N 0.252 120.606 120.400 -0.076 0.000 2.479 110 D HA 0.076 4.716 4.640 0.001 0.000 0.216 110 D C 0.813 176.974 176.300 -0.232 0.000 1.110 110 D CA -0.118 53.819 54.000 -0.106 0.000 0.841 110 D CB 0.464 41.236 40.800 -0.046 0.000 1.040 110 D HN 0.357 nan 8.370 nan 0.000 0.505 111 I N -1.652 118.725 120.570 -0.322 0.000 3.021 111 I HA 0.293 4.463 4.170 0.001 0.000 0.303 111 I C 0.798 176.587 176.117 -0.547 0.000 1.044 111 I CA -0.557 60.518 61.300 -0.375 0.000 1.266 111 I CB 0.888 38.608 38.000 -0.467 0.000 1.447 111 I HN -0.189 nan 8.210 nan 0.000 0.593 112 H N 0.698 119.747 119.070 -0.035 0.000 1.933 112 H HA 0.123 4.680 4.556 0.001 0.000 0.174 112 H C 0.033 175.477 175.328 0.193 0.000 0.918 112 H CA -0.250 55.884 56.048 0.143 0.000 0.958 112 H CB -0.073 29.739 29.762 0.082 0.000 1.056 112 H HN 0.669 nan 8.280 nan 0.000 0.350 113 N N 2.387 121.212 118.700 0.208 0.000 2.301 113 N HA -0.075 4.666 4.740 0.001 0.000 0.267 113 N C 1.479 177.114 175.510 0.208 0.000 1.304 113 N CA 0.073 53.221 53.050 0.162 0.000 0.851 113 N CB 0.916 39.456 38.487 0.088 0.000 1.070 113 N HN -0.070 nan 8.380 nan 0.000 0.483 114 V N 2.707 122.759 119.914 0.230 0.000 2.311 114 V HA -0.360 3.760 4.120 0.001 0.000 0.256 114 V C 2.256 178.461 176.094 0.184 0.000 1.077 114 V CA 1.767 64.210 62.300 0.237 0.000 1.067 114 V CB -0.569 31.364 31.823 0.184 0.000 0.659 114 V HN 0.779 nan 8.190 nan 0.000 0.451 115 Q N -0.701 119.171 119.800 0.122 0.000 2.124 115 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 115 Q C 2.048 178.093 176.000 0.075 0.000 0.977 115 Q CA 1.737 57.590 55.803 0.084 0.000 0.850 115 Q CB -0.522 28.249 28.738 0.055 0.000 0.901 115 Q HN 0.698 nan 8.270 nan 0.000 0.429 116 D N -0.408 120.022 120.400 0.051 0.000 2.097 116 D HA -0.131 4.509 4.640 0.001 0.000 0.197 116 D C 1.890 178.194 176.300 0.006 0.000 0.984 116 D CA 0.942 54.931 54.000 -0.018 0.000 0.826 116 D CB -0.355 40.381 40.800 -0.106 0.000 0.973 116 D HN 0.331 nan 8.370 nan 0.000 0.460 117 H N 0.019 119.151 119.070 0.104 0.000 2.352 117 H HA -0.080 4.476 4.556 0.001 0.000 0.299 117 H C 2.179 177.608 175.328 0.168 0.000 1.097 117 H CA 0.632 56.793 56.048 0.188 0.000 1.311 117 H CB -0.337 29.552 29.762 0.210 0.000 1.377 117 H HN 0.072 nan 8.280 nan 0.000 0.504 118 L N 1.481 122.850 121.223 0.244 0.000 1.990 118 L HA -0.206 4.135 4.340 0.001 0.000 0.213 118 L C 2.399 179.343 176.870 0.124 0.000 1.072 118 L CA 1.740 56.668 54.840 0.148 0.000 0.755 118 L CB -0.578 41.540 42.059 0.098 0.000 0.889 118 L HN 0.129 nan 8.230 nan 0.000 0.432 119 K N -1.039 119.420 120.400 0.098 0.000 2.009 119 K HA -0.247 4.073 4.320 0.001 0.000 0.210 119 K C 2.070 178.725 176.600 0.092 0.000 1.049 119 K CA 1.661 57.992 56.287 0.073 0.000 0.929 119 K CB -0.193 32.331 32.500 0.040 0.000 0.714 119 K HN 0.172 nan 8.250 nan 0.000 0.440 120 E N 1.175 121.433 120.200 0.097 0.000 2.085 120 E HA -0.147 4.203 4.350 0.001 0.000 0.194 120 E C 1.868 178.628 176.600 0.267 0.000 0.994 120 E CA 1.119 57.586 56.400 0.112 0.000 0.801 120 E CB -0.141 29.543 29.700 -0.026 0.000 0.743 120 E HN 0.181 nan 8.360 nan 0.000 0.453 121 L N -0.328 121.099 121.223 0.340 0.000 2.017 121 L HA -0.186 4.154 4.340 0.001 0.000 0.208 121 L C 2.492 179.523 176.870 0.268 0.000 1.073 121 L CA 1.147 56.192 54.840 0.342 0.000 0.745 121 L CB -0.629 41.568 42.059 0.230 0.000 0.894 121 L HN 0.212 nan 8.230 nan 0.000 0.432 122 A N -0.018 122.892 122.820 0.150 0.000 1.927 122 A HA -0.292 4.028 4.320 0.001 0.000 0.220 122 A C 1.923 179.595 177.584 0.146 0.000 1.185 122 A CA 2.330 54.433 52.037 0.111 0.000 0.639 122 A CB -0.635 18.412 19.000 0.078 0.000 0.820 122 A HN 0.397 nan 8.150 nan 0.000 0.451 123 D N -0.656 119.825 120.400 0.136 0.000 2.084 123 D HA -0.124 4.516 4.640 0.001 0.000 0.194 123 D C 2.261 178.634 176.300 0.122 0.000 0.990 123 D CA 1.152 55.217 54.000 0.109 0.000 0.826 123 D CB -0.333 40.517 40.800 0.084 0.000 0.971 123 D HN 0.278 nan 8.370 nan 0.000 0.453 124 R N 0.087 120.684 120.500 0.162 0.000 2.091 124 R HA -0.149 4.192 4.340 0.001 0.000 0.238 124 R C 2.420 178.764 176.300 0.074 0.000 1.136 124 R CA 0.838 57.010 56.100 0.119 0.000 0.959 124 R CB -1.269 29.124 30.300 0.156 0.000 0.856 124 R HN 0.379 nan 8.270 nan 0.000 0.437 125 Y N 1.238 121.536 120.300 -0.003 0.000 2.181 125 Y HA -0.171 4.379 4.550 0.001 0.000 0.288 125 Y C 2.624 178.491 175.900 -0.055 0.000 1.146 125 Y CA 1.448 59.517 58.100 -0.050 0.000 1.164 125 Y CB -0.649 37.790 38.460 -0.034 0.000 0.982 125 Y HN 0.144 nan 8.280 nan 0.000 0.515 126 A N 0.102 123.007 122.820 0.142 0.000 1.940 126 A HA -0.208 4.113 4.320 0.001 0.000 0.219 126 A C 2.280 179.877 177.584 0.022 0.000 1.176 126 A CA 1.904 53.983 52.037 0.070 0.000 0.631 126 A CB -1.068 17.974 19.000 0.069 0.000 0.814 126 A HN 0.501 nan 8.150 nan 0.000 0.446 127 I N -0.523 120.054 120.570 0.013 0.000 2.113 127 I HA -0.237 3.934 4.170 0.001 0.000 0.238 127 I C 2.395 178.487 176.117 -0.041 0.000 1.070 127 I CA 1.550 62.844 61.300 -0.010 0.000 1.332 127 I CB -0.457 37.539 38.000 -0.007 0.000 1.044 127 I HN 0.184 nan 8.210 nan 0.000 0.402 128 V N 1.075 120.929 119.914 -0.100 0.000 2.295 128 V HA -0.286 3.834 4.120 0.001 0.000 0.246 128 V C 2.717 178.733 176.094 -0.130 0.000 1.049 128 V CA 1.894 64.095 62.300 -0.165 0.000 1.024 128 V CB -1.213 30.375 31.823 -0.391 0.000 0.648 128 V HN 0.498 nan 8.190 nan 0.000 0.447 129 A N 0.721 123.471 122.820 -0.117 0.000 1.859 129 A HA -0.331 3.990 4.320 0.001 0.000 0.217 129 A C 2.078 179.636 177.584 -0.043 0.000 1.198 129 A CA 2.656 54.647 52.037 -0.077 0.000 0.629 129 A CB -1.008 17.976 19.000 -0.027 0.000 0.830 129 A HN 0.703 nan 8.150 nan 0.000 0.446 130 N N -0.684 118.001 118.700 -0.025 0.000 2.084 130 N HA -0.174 4.566 4.740 0.001 0.000 0.190 130 N C 1.661 177.164 175.510 -0.012 0.000 1.030 130 N CA 1.073 54.114 53.050 -0.016 0.000 0.849 130 N CB -0.219 38.264 38.487 -0.006 0.000 1.012 130 N HN 0.572 nan 8.380 nan 0.000 0.423 131 D N 1.165 121.559 120.400 -0.009 0.000 2.092 131 D HA -0.136 4.504 4.640 0.001 0.000 0.193 131 D C 1.942 178.248 176.300 0.010 0.000 0.994 131 D CA 0.724 54.725 54.000 0.002 0.000 0.828 131 D CB -0.425 40.380 40.800 0.008 0.000 0.963 131 D HN -0.003 nan 8.370 nan 0.000 0.450 132 V N 0.699 120.627 119.914 0.025 0.000 2.407 132 V HA -0.192 3.928 4.120 0.001 0.000 0.248 132 V C 2.685 178.778 176.094 -0.001 0.000 1.055 132 V CA 2.288 64.613 62.300 0.041 0.000 1.049 132 V CB -0.477 31.415 31.823 0.116 0.000 0.662 132 V HN 0.195 nan 8.190 nan 0.000 0.455 133 R N -0.496 119.995 120.500 -0.016 0.000 2.120 133 R HA -0.138 4.203 4.340 0.001 0.000 0.234 133 R C 2.261 178.546 176.300 -0.024 0.000 1.123 133 R CA 1.357 57.439 56.100 -0.029 0.000 0.975 133 R CB -0.061 30.218 30.300 -0.035 0.000 0.866 133 R HN 0.397 nan 8.270 nan 0.000 0.446 134 K N 0.087 120.478 120.400 -0.016 0.000 2.044 134 K HA 0.038 4.358 4.320 0.001 0.000 0.204 134 K C 2.024 178.615 176.600 -0.015 0.000 1.049 134 K CA 1.179 57.458 56.287 -0.014 0.000 0.945 134 K CB -0.538 31.956 32.500 -0.009 0.000 0.724 134 K HN 0.202 nan 8.250 nan 0.000 0.440 135 A N 1.980 124.793 122.820 -0.012 0.000 2.093 135 A HA -0.177 4.144 4.320 0.001 0.000 0.222 135 A C 2.228 179.798 177.584 -0.023 0.000 1.162 135 A CA 1.274 53.302 52.037 -0.014 0.000 0.655 135 A CB -0.839 18.155 19.000 -0.010 0.000 0.805 135 A HN 0.235 nan 8.150 nan 0.000 0.461 136 I N -0.574 119.981 120.570 -0.026 0.000 2.099 136 I HA -0.226 3.945 4.170 0.001 0.000 0.239 136 I C 2.640 178.741 176.117 -0.027 0.000 1.066 136 I CA 1.438 62.719 61.300 -0.031 0.000 1.324 136 I CB -0.794 37.185 38.000 -0.035 0.000 1.037 136 I HN 0.397 nan 8.210 nan 0.000 0.401 137 G N -0.369 108.417 108.800 -0.023 0.000 2.598 137 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 137 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 137 G C 1.492 176.381 174.900 -0.018 0.000 1.131 137 G CA 0.264 45.352 45.100 -0.020 0.000 0.785 137 G HN 0.461 nan 8.290 nan 0.000 0.539 138 E N 0.018 120.208 120.200 -0.018 0.000 2.385 138 E HA 0.315 4.665 4.350 0.001 0.000 0.194 138 E C 1.233 177.823 176.600 -0.017 0.000 1.013 138 E CA -0.138 56.253 56.400 -0.015 0.000 0.866 138 E CB 0.110 29.802 29.700 -0.014 0.000 0.832 138 E HN 0.279 nan 8.360 nan 0.000 0.500 139 A N 1.321 124.128 122.820 -0.021 0.000 2.347 139 A HA 0.156 4.477 4.320 0.001 0.000 0.287 139 A C 0.484 178.056 177.584 -0.021 0.000 1.199 139 A CA -0.279 51.744 52.037 -0.023 0.000 0.851 139 A CB 0.475 19.457 19.000 -0.030 0.000 1.118 139 A HN 0.135 nan 8.150 nan 0.000 0.525 140 K N 1.266 121.655 120.400 -0.019 0.000 2.243 140 K HA -0.035 4.285 4.320 0.001 0.000 0.201 140 K C -0.008 176.581 176.600 -0.019 0.000 1.051 140 K CA 0.536 56.812 56.287 -0.017 0.000 0.970 140 K CB 0.141 32.632 32.500 -0.015 0.000 0.755 140 K HN 0.771 nan 8.250 nan 0.000 0.465 141 D N 1.708 122.095 120.400 -0.021 0.000 2.338 141 D HA -0.025 4.615 4.640 0.001 0.000 0.255 141 D C 0.443 176.729 176.300 -0.024 0.000 1.237 141 D CA 0.016 54.003 54.000 -0.023 0.000 0.883 141 D CB 0.675 41.460 40.800 -0.025 0.000 1.087 141 D HN -0.005 nan 8.370 nan 0.000 0.485 142 D N 3.399 123.786 120.400 -0.022 0.000 2.160 142 D HA -0.223 4.418 4.640 0.001 0.000 0.189 142 D C 1.004 177.289 176.300 -0.024 0.000 1.003 142 D CA 1.294 55.281 54.000 -0.021 0.000 0.846 142 D CB 0.113 40.901 40.800 -0.019 0.000 0.949 142 D HN 0.559 nan 8.370 nan 0.000 0.446 143 D N 0.185 120.570 120.400 -0.024 0.000 2.103 143 D HA -0.125 4.515 4.640 0.001 0.000 0.190 143 D C 2.148 178.430 176.300 -0.030 0.000 0.997 143 D CA 1.583 55.568 54.000 -0.026 0.000 0.833 143 D CB -0.781 40.003 40.800 -0.027 0.000 0.961 143 D HN 0.174 nan 8.370 nan 0.000 0.447 144 T N 0.741 115.275 114.554 -0.034 0.000 2.759 144 T HA -0.164 4.186 4.350 0.001 0.000 0.269 144 T C 1.970 176.644 174.700 -0.043 0.000 1.042 144 T CA 1.627 63.702 62.100 -0.042 0.000 1.140 144 T CB -0.398 68.445 68.868 -0.042 0.000 0.864 144 T HN 0.238 nan 8.240 nan 0.000 0.455 145 A N 1.555 124.353 122.820 -0.036 0.000 1.908 145 A HA -0.195 4.125 4.320 0.001 0.000 0.218 145 A C 2.093 179.654 177.584 -0.037 0.000 1.181 145 A CA 2.212 54.228 52.037 -0.036 0.000 0.627 145 A CB -0.953 18.029 19.000 -0.030 0.000 0.818 145 A HN 0.532 nan 8.150 nan 0.000 0.445 146 D N -0.239 120.142 120.400 -0.032 0.000 2.087 146 D HA -0.155 4.486 4.640 0.001 0.000 0.192 146 D C 1.768 178.051 176.300 -0.028 0.000 0.993 146 D CA 1.705 55.689 54.000 -0.027 0.000 0.828 146 D CB -0.245 40.542 40.800 -0.021 0.000 0.968 146 D HN 0.464 nan 8.370 nan 0.000 0.448 147 I N 0.134 120.686 120.570 -0.030 0.000 2.145 147 I HA -0.323 3.847 4.170 0.001 0.000 0.244 147 I C 2.399 178.482 176.117 -0.056 0.000 1.075 147 I CA 0.991 62.273 61.300 -0.029 0.000 1.332 147 I CB -0.377 37.595 38.000 -0.046 0.000 1.033 147 I HN 0.186 nan 8.210 nan 0.000 0.410 148 L N -0.241 120.935 121.223 -0.077 0.000 2.093 148 L HA -0.178 4.162 4.340 0.001 0.000 0.208 148 L C 2.603 179.417 176.870 -0.092 0.000 1.085 148 L CA 1.412 56.193 54.840 -0.099 0.000 0.755 148 L CB -0.896 41.117 42.059 -0.077 0.000 0.904 148 L HN 0.274 nan 8.230 nan 0.000 0.435 149 T N -0.054 114.460 114.554 -0.067 0.000 2.737 149 T HA -0.144 4.207 4.350 0.001 0.000 0.265 149 T C 2.064 176.719 174.700 -0.075 0.000 1.038 149 T CA 1.314 63.375 62.100 -0.064 0.000 1.144 149 T CB -0.236 68.605 68.868 -0.045 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.434 150 A N 1.473 124.265 122.820 -0.046 0.000 1.902 150 A HA 0.133 4.453 4.320 0.001 0.000 0.217 150 A C 2.625 180.145 177.584 -0.107 0.000 1.181 150 A CA 1.882 53.918 52.037 -0.002 0.000 0.623 150 A CB -1.091 17.962 19.000 0.089 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 A N -0.824 121.813 122.820 -0.304 0.000 1.873 151 A HA -0.094 4.226 4.320 0.001 0.000 0.215 151 A C 2.502 179.829 177.584 -0.429 0.000 1.186 151 A CA 2.174 53.721 52.037 -0.817 0.000 0.616 151 A CB -1.070 17.607 19.000 -0.538 0.000 0.823 151 A HN 0.599 nan 8.150 nan 0.000 0.442 152 S N -0.671 114.899 115.700 -0.218 0.000 2.359 152 S HA -0.252 4.218 4.470 0.001 0.000 0.224 152 S C 2.194 176.672 174.600 -0.202 0.000 1.035 152 S CA 1.841 59.945 58.200 -0.160 0.000 1.018 152 S CB -0.388 62.752 63.200 -0.100 0.000 0.876 152 S HN 0.555 nan 8.310 nan 0.000 0.448 153 R N 0.680 121.074 120.500 -0.178 0.000 2.119 153 R HA -0.135 4.206 4.340 0.001 0.000 0.246 153 R C 1.857 178.011 176.300 -0.243 0.000 1.146 153 R CA 2.207 58.211 56.100 -0.161 0.000 0.962 153 R CB -0.445 29.793 30.300 -0.103 0.000 0.863 153 R HN 0.414 nan 8.270 nan 0.000 0.442 154 D N -0.426 119.768 120.400 -0.344 0.000 2.103 154 D HA -0.100 4.540 4.640 0.001 0.000 0.199 154 D C 1.842 177.498 176.300 -1.074 0.000 0.978 154 D CA 0.967 54.578 54.000 -0.649 0.000 0.829 154 D CB -0.111 40.385 40.800 -0.506 0.000 0.981 154 D HN 0.131 nan 8.370 nan 0.000 0.464 155 L N 0.887 121.678 121.223 -0.721 0.000 2.079 155 L HA -0.179 4.161 4.340 0.001 0.000 0.210 155 L C 1.752 178.464 176.870 -0.263 0.000 1.081 155 L CA 1.345 55.893 54.840 -0.487 0.000 0.752 155 L CB -0.243 41.648 42.059 -0.280 0.000 0.896 155 L HN -0.070 nan 8.230 nan 0.000 0.433 156 D N -0.819 119.452 120.400 -0.215 0.000 2.219 156 D HA -0.185 4.455 4.640 0.001 0.000 0.205 156 D C 2.135 178.413 176.300 -0.038 0.000 0.970 156 D CA 0.843 54.785 54.000 -0.097 0.000 0.851 156 D CB 0.003 40.744 40.800 -0.098 0.000 0.943 156 D HN 0.283 nan 8.370 nan 0.000 0.488 157 K N -0.124 120.198 120.400 -0.129 0.000 2.031 157 K HA -0.055 4.265 4.320 0.001 0.000 0.205 157 K C 2.084 178.687 176.600 0.004 0.000 1.049 157 K CA 0.623 56.910 56.287 -0.000 0.000 0.939 157 K CB -0.186 32.247 32.500 -0.112 0.000 0.717 157 K HN 0.137 nan 8.250 nan 0.000 0.438 158 F N 0.972 120.706 119.950 -0.359 0.000 2.069 158 F HA -0.259 4.268 4.527 0.001 0.000 0.298 158 F C 2.380 177.918 175.800 -0.436 0.000 1.113 158 F CA 0.126 57.686 58.000 -0.733 0.000 1.214 158 F CB -0.327 38.076 39.000 -0.996 0.000 0.978 158 F HN 0.117 nan 8.300 nan 0.000 0.474 159 L N 0.543 121.762 121.223 -0.005 0.000 2.013 159 L HA -0.262 4.079 4.340 0.001 0.000 0.212 159 L C 2.167 179.117 176.870 0.134 0.000 1.073 159 L CA 1.925 56.785 54.840 0.033 0.000 0.753 159 L CB -1.229 40.885 42.059 0.092 0.000 0.890 159 L HN 0.370 nan 8.230 nan 0.000 0.432 160 W N -0.055 121.252 121.300 0.012 0.000 2.335 160 W HA -0.258 4.402 4.660 0.001 0.000 0.311 160 W C 2.292 178.955 176.519 0.240 0.000 1.213 160 W CA 1.918 59.314 57.345 0.086 0.000 1.274 160 W CB -0.968 28.522 29.460 0.049 0.000 1.148 160 W HN 0.223 nan 8.180 nan 0.000 0.498 161 F N 0.200 120.004 119.950 -0.242 0.000 2.102 161 F HA -0.250 4.277 4.527 0.001 0.000 0.298 161 F C 2.408 178.103 175.800 -0.175 0.000 1.105 161 F CA 1.381 59.161 58.000 -0.367 0.000 1.239 161 F CB -0.490 38.467 39.000 -0.072 0.000 0.991 161 F HN -0.192 nan 8.300 nan 0.000 0.474 162 I N 0.273 120.911 120.570 0.112 0.000 2.099 162 I HA -0.329 3.842 4.170 0.001 0.000 0.239 162 I C 2.242 178.369 176.117 0.016 0.000 1.066 162 I CA 1.593 62.910 61.300 0.027 0.000 1.324 162 I CB -0.685 37.266 38.000 -0.082 0.000 1.037 162 I HN 0.167 nan 8.210 nan 0.000 0.401 163 E N 0.638 120.864 120.200 0.043 0.000 2.097 163 E HA -0.215 4.135 4.350 0.001 0.000 0.196 163 E C 2.251 178.878 176.600 0.045 0.000 1.000 163 E CA 1.736 58.176 56.400 0.065 0.000 0.804 163 E CB -0.128 29.645 29.700 0.121 0.000 0.740 163 E HN 0.385 nan 8.360 nan 0.000 0.454 164 S N 0.672 116.375 115.700 0.006 0.000 2.474 164 S HA -0.081 4.389 4.470 0.001 0.000 0.235 164 S C 1.305 175.868 174.600 -0.063 0.000 0.997 164 S CA 0.768 58.948 58.200 -0.034 0.000 0.949 164 S CB -0.162 62.940 63.200 -0.164 0.000 0.766 164 S HN 0.268 nan 8.310 nan 0.000 0.517 165 N N 0.314 118.974 118.700 -0.067 0.000 2.412 165 N HA 0.237 4.977 4.740 0.001 0.000 0.184 165 N C -0.154 175.345 175.510 -0.018 0.000 1.101 165 N CA 0.119 53.131 53.050 -0.065 0.000 0.881 165 N CB 0.179 38.618 38.487 -0.080 0.000 0.969 165 N HN 0.341 nan 8.380 nan 0.000 0.459 166 I N 1.733 122.305 120.570 0.004 0.000 2.471 166 I HA 0.005 4.176 4.170 0.001 0.000 0.286 166 I C 0.709 176.838 176.117 0.020 0.000 1.079 166 I CA -0.091 61.222 61.300 0.022 0.000 1.398 166 I CB 0.634 38.654 38.000 0.034 0.000 1.403 166 I HN 0.156 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.212 120.200 0.020 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.411 56.400 0.018 0.000 0.976 167 E CB 0.000 29.710 29.700 0.017 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440