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 1jts_1_A 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 0.000 175.518 175.510 0.013 0.000 1.280 13 N CA 0.000 53.056 53.050 0.011 0.000 0.885 13 N CB 0.000 38.495 38.487 0.013 0.000 1.341 14 L N -1.302 119.930 121.223 0.015 0.000 2.454 14 L HA 0.609 4.949 4.340 0.000 0.000 0.256 14 L C 0.501 177.389 176.870 0.031 0.000 1.136 14 L CA -0.956 53.894 54.840 0.016 0.000 0.804 14 L CB 0.044 42.108 42.059 0.008 0.000 1.181 14 L HN 0.389 nan 8.230 nan 0.000 0.469 15 L N 0.039 121.279 121.223 0.027 0.000 2.479 15 L HA 0.295 4.636 4.340 0.000 0.000 0.249 15 L C -0.176 176.741 176.870 0.079 0.000 1.178 15 L CA -0.169 54.701 54.840 0.050 0.000 0.811 15 L CB 0.303 42.377 42.059 0.025 0.000 1.187 15 L HN 0.714 nan 8.230 nan 0.000 0.480 16 Y N 0.048 120.345 120.300 -0.005 0.000 2.304 16 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 16 Y C 0.061 175.958 175.900 -0.005 0.000 1.123 16 Y CA 0.153 58.251 58.100 -0.005 0.000 1.218 16 Y CB 1.295 39.752 38.460 -0.004 0.000 1.207 16 Y HN 0.599 nan 8.280 nan 0.000 0.495 17 T N 5.823 119.725 114.554 -1.086 0.000 3.159 17 T HA 0.255 4.605 4.350 0.000 0.000 0.343 17 T C 0.100 174.316 174.700 -0.806 0.000 1.364 17 T CA -0.783 60.817 62.100 -0.833 0.000 1.102 17 T CB 1.065 69.727 68.868 -0.343 0.000 1.263 17 T HN 0.872 nan 8.240 nan 0.000 0.477 18 R N 2.021 122.184 120.500 -0.560 0.000 2.341 18 R HA 0.028 4.368 4.340 0.000 0.000 0.213 18 R C 0.919 177.131 176.300 -0.146 0.000 1.082 18 R CA 0.081 56.035 56.100 -0.245 0.000 1.017 18 R CB -0.109 30.129 30.300 -0.103 0.000 0.860 18 R HN 0.421 nan 8.270 nan 0.000 0.473 19 N N 2.956 121.555 118.700 -0.169 0.000 2.423 19 N HA -0.099 4.641 4.740 0.000 0.000 0.275 19 N C -0.223 175.244 175.510 -0.072 0.000 1.283 19 N CA 0.345 53.335 53.050 -0.101 0.000 0.932 19 N CB 0.548 38.975 38.487 -0.100 0.000 1.185 19 N HN 0.179 nan 8.380 nan 0.000 0.483 20 D N 3.185 123.560 120.400 -0.042 0.000 2.652 20 D HA -0.025 4.615 4.640 0.000 0.000 0.247 20 D C -0.191 176.099 176.300 -0.016 0.000 1.232 20 D CA -0.176 53.812 54.000 -0.019 0.000 0.863 20 D CB -0.313 40.483 40.800 -0.008 0.000 1.023 20 D HN 0.014 nan 8.370 nan 0.000 0.474 21 V N 1.495 121.395 119.914 -0.024 0.000 2.465 21 V HA 0.128 4.248 4.120 0.000 0.000 0.279 21 V C 0.894 176.982 176.094 -0.011 0.000 1.045 21 V CA -0.877 61.412 62.300 -0.018 0.000 0.938 21 V CB 1.284 33.093 31.823 -0.024 0.000 0.986 21 V HN 0.461 nan 8.190 nan 0.000 0.467 22 S N 2.471 118.167 115.700 -0.006 0.000 2.573 22 S HA -0.046 4.424 4.470 0.000 0.000 0.297 22 S C 0.697 175.297 174.600 -0.001 0.000 1.280 22 S CA -0.142 58.058 58.200 -0.001 0.000 1.061 22 S CB 0.280 63.479 63.200 -0.001 0.000 0.812 22 S HN 0.753 nan 8.310 nan 0.000 0.500 23 D N 2.252 122.655 120.400 0.005 0.000 2.182 23 D HA -0.113 4.527 4.640 0.000 0.000 0.201 23 D C 2.070 178.371 176.300 0.001 0.000 0.986 23 D CA 1.606 55.610 54.000 0.006 0.000 0.847 23 D CB -0.425 40.383 40.800 0.013 0.000 0.942 23 D HN 0.640 nan 8.370 nan 0.000 0.467 24 S N 0.274 115.975 115.700 0.001 0.000 2.369 24 S HA -0.311 4.160 4.470 0.000 0.000 0.225 24 S C 1.985 176.582 174.600 -0.004 0.000 1.043 24 S CA 1.879 60.079 58.200 -0.001 0.000 1.074 24 S CB -0.246 62.953 63.200 -0.001 0.000 0.962 24 S HN 0.158 nan 8.310 nan 0.000 0.433 25 E N 0.799 120.995 120.200 -0.006 0.000 2.107 25 E HA -0.001 4.349 4.350 0.000 0.000 0.191 25 E C 2.093 178.686 176.600 -0.012 0.000 0.982 25 E CA 1.223 57.617 56.400 -0.010 0.000 0.809 25 E CB -0.249 29.444 29.700 -0.011 0.000 0.756 25 E HN 0.598 nan 8.360 nan 0.000 0.459 26 K N 0.466 120.858 120.400 -0.012 0.000 1.987 26 K HA -0.206 4.114 4.320 0.000 0.000 0.216 26 K C 2.229 178.820 176.600 -0.014 0.000 1.051 26 K CA 1.986 58.264 56.287 -0.016 0.000 0.942 26 K CB -0.215 32.276 32.500 -0.014 0.000 0.722 26 K HN 0.043 nan 8.250 nan 0.000 0.444 27 K N 0.357 120.752 120.400 -0.008 0.000 2.063 27 K HA -0.176 4.145 4.320 0.000 0.000 0.208 27 K C 2.284 178.878 176.600 -0.009 0.000 1.048 27 K CA 1.345 57.628 56.287 -0.007 0.000 0.928 27 K CB -0.254 32.245 32.500 -0.002 0.000 0.713 27 K HN 0.195 nan 8.250 nan 0.000 0.442 28 A N 1.120 123.934 122.820 -0.009 0.000 1.859 28 A HA -0.218 4.103 4.320 0.000 0.000 0.217 28 A C 2.328 179.903 177.584 -0.014 0.000 1.198 28 A CA 2.410 54.441 52.037 -0.010 0.000 0.629 28 A CB -1.226 17.768 19.000 -0.010 0.000 0.830 28 A HN 0.298 nan 8.150 nan 0.000 0.446 29 T N -0.190 114.353 114.554 -0.017 0.000 2.652 29 T HA -0.144 4.206 4.350 0.000 0.000 0.267 29 T C 1.877 176.562 174.700 -0.025 0.000 1.039 29 T CA 1.687 63.774 62.100 -0.023 0.000 1.153 29 T CB -0.629 68.224 68.868 -0.026 0.000 0.863 29 T HN 0.156 nan 8.240 nan 0.000 0.428 30 V N 1.991 121.892 119.914 -0.022 0.000 2.370 30 V HA -0.200 3.920 4.120 0.000 0.000 0.252 30 V C 2.624 178.706 176.094 -0.019 0.000 1.068 30 V CA 1.701 63.988 62.300 -0.022 0.000 1.061 30 V CB -0.614 31.199 31.823 -0.017 0.000 0.656 30 V HN 0.465 nan 8.190 nan 0.000 0.455 31 E N -0.286 119.905 120.200 -0.015 0.000 2.046 31 E HA -0.145 4.205 4.350 0.000 0.000 0.190 31 E C 2.099 178.691 176.600 -0.013 0.000 0.982 31 E CA 0.828 57.222 56.400 -0.011 0.000 0.800 31 E CB -0.663 29.033 29.700 -0.007 0.000 0.756 31 E HN 0.482 nan 8.360 nan 0.000 0.449 32 L N 1.045 122.258 121.223 -0.017 0.000 2.042 32 L HA -0.134 4.206 4.340 0.000 0.000 0.210 32 L C 2.172 179.025 176.870 -0.029 0.000 1.076 32 L CA 1.501 56.329 54.840 -0.019 0.000 0.749 32 L CB -0.687 41.359 42.059 -0.022 0.000 0.893 32 L HN 0.057 nan 8.230 nan 0.000 0.432 33 L N -0.723 120.476 121.223 -0.040 0.000 2.005 33 L HA -0.183 4.157 4.340 0.000 0.000 0.207 33 L C 2.384 179.222 176.870 -0.054 0.000 1.072 33 L CA 1.292 56.095 54.840 -0.062 0.000 0.744 33 L CB -0.876 41.144 42.059 -0.065 0.000 0.895 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 N N 0.115 118.795 118.700 -0.033 0.000 2.272 34 N HA -0.195 4.546 4.740 0.000 0.000 0.185 34 N C 1.927 177.433 175.510 -0.006 0.000 1.014 34 N CA 1.115 54.153 53.050 -0.020 0.000 0.870 34 N CB -0.115 38.365 38.487 -0.011 0.000 0.975 34 N HN 0.299 nan 8.380 nan 0.000 0.433 35 R N 0.768 121.266 120.500 -0.003 0.000 2.088 35 R HA -0.095 4.246 4.340 0.000 0.000 0.232 35 R C 2.111 178.434 176.300 0.038 0.000 1.136 35 R CA 1.301 57.410 56.100 0.015 0.000 0.926 35 R CB -0.061 30.247 30.300 0.012 0.000 0.837 35 R HN 0.240 nan 8.270 nan 0.000 0.429 36 Q N 0.071 119.887 119.800 0.027 0.000 2.112 36 Q HA -0.156 4.185 4.340 0.000 0.000 0.206 36 Q C 2.269 178.316 176.000 0.079 0.000 0.987 36 Q CA 1.434 57.281 55.803 0.073 0.000 0.858 36 Q CB -0.579 28.107 28.738 -0.087 0.000 0.905 36 Q HN 0.235 nan 8.270 nan 0.000 0.420 37 V N 1.457 121.351 119.914 -0.034 0.000 2.282 37 V HA -0.278 3.842 4.120 0.000 0.000 0.249 37 V C 2.400 178.539 176.094 0.074 0.000 1.057 37 V CA 1.746 64.035 62.300 -0.017 0.000 1.032 37 V CB -0.620 31.183 31.823 -0.034 0.000 0.645 37 V HN 0.275 nan 8.190 nan 0.000 0.447 38 I N -0.562 120.044 120.570 0.060 0.000 2.163 38 I HA -0.345 3.825 4.170 0.000 0.000 0.243 38 I C 2.672 178.839 176.117 0.083 0.000 1.085 38 I CA 2.080 63.416 61.300 0.060 0.000 1.347 38 I CB -0.451 37.573 38.000 0.041 0.000 1.044 38 I HN 0.387 nan 8.210 nan 0.000 0.408 39 Q N 0.475 120.343 119.800 0.113 0.000 2.096 39 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 39 Q C 2.249 178.296 176.000 0.078 0.000 0.982 39 Q CA 1.981 57.839 55.803 0.092 0.000 0.850 39 Q CB -0.048 28.760 28.738 0.115 0.000 0.901 39 Q HN 0.343 nan 8.270 nan 0.000 0.422 40 F N 0.399 120.314 119.950 -0.059 0.000 2.113 40 F HA -0.137 4.390 4.527 0.000 0.000 0.297 40 F C 2.109 177.878 175.800 -0.052 0.000 1.103 40 F CA 0.901 58.861 58.000 -0.066 0.000 1.248 40 F CB -0.356 38.623 39.000 -0.036 0.000 0.999 40 F HN 0.085 nan 8.300 nan 0.000 0.475 41 I N -0.066 120.604 120.570 0.167 0.000 2.194 41 I HA -0.345 3.825 4.170 0.000 0.000 0.246 41 I C 2.206 178.340 176.117 0.030 0.000 1.093 41 I CA 1.981 63.329 61.300 0.081 0.000 1.355 41 I CB -0.492 37.545 38.000 0.062 0.000 1.046 41 I HN 0.129 nan 8.210 nan 0.000 0.413 42 D N 0.883 121.294 120.400 0.018 0.000 2.097 42 D HA -0.185 4.455 4.640 0.000 0.000 0.197 42 D C 2.024 178.290 176.300 -0.057 0.000 0.984 42 D CA 0.944 54.940 54.000 -0.008 0.000 0.826 42 D CB -0.039 40.763 40.800 0.003 0.000 0.973 42 D HN 0.110 nan 8.370 nan 0.000 0.460 43 L N 0.527 121.679 121.223 -0.118 0.000 2.079 43 L HA -0.159 4.181 4.340 0.000 0.000 0.210 43 L C 2.323 179.088 176.870 -0.175 0.000 1.081 43 L CA 2.307 57.011 54.840 -0.227 0.000 0.752 43 L CB -1.031 40.748 42.059 -0.466 0.000 0.896 43 L HN 0.206 nan 8.230 nan 0.000 0.433 44 S N -1.198 114.435 115.700 -0.111 0.000 2.355 44 S HA -0.192 4.278 4.470 0.000 0.000 0.222 44 S C 2.102 176.633 174.600 -0.115 0.000 1.031 44 S CA 1.376 59.530 58.200 -0.078 0.000 0.993 44 S CB -1.063 62.126 63.200 -0.020 0.000 0.859 44 S HN 0.472 nan 8.310 nan 0.000 0.453 45 L N 0.858 122.029 121.223 -0.086 0.000 2.042 45 L HA -0.091 4.250 4.340 0.000 0.000 0.210 45 L C 2.680 179.463 176.870 -0.145 0.000 1.076 45 L CA 1.548 56.336 54.840 -0.087 0.000 0.749 45 L CB -0.601 41.446 42.059 -0.020 0.000 0.893 45 L HN 0.348 nan 8.230 nan 0.000 0.432 46 I N -0.788 119.693 120.570 -0.149 0.000 2.226 46 I HA -0.285 3.885 4.170 0.000 0.000 0.245 46 I C 2.475 178.381 176.117 -0.352 0.000 1.100 46 I CA 1.571 62.714 61.300 -0.261 0.000 1.374 46 I CB -0.520 37.360 38.000 -0.200 0.000 1.057 46 I HN 0.281 nan 8.210 nan 0.000 0.413 47 T N 0.555 114.983 114.554 -0.210 0.000 2.699 47 T HA -0.204 4.146 4.350 0.000 0.000 0.268 47 T C 2.005 176.503 174.700 -0.336 0.000 1.036 47 T CA 1.182 63.180 62.100 -0.170 0.000 1.147 47 T CB -0.150 68.696 68.868 -0.038 0.000 0.862 47 T HN 0.142 nan 8.240 nan 0.000 0.446 48 K N 0.747 120.866 120.400 -0.468 0.000 2.097 48 K HA -0.035 4.285 4.320 0.000 0.000 0.205 48 K C 2.481 178.606 176.600 -0.792 0.000 1.050 48 K CA 1.155 56.929 56.287 -0.854 0.000 0.938 48 K CB -0.403 31.437 32.500 -1.100 0.000 0.718 48 K HN 0.300 nan 8.250 nan 0.000 0.442 49 Q N 0.694 120.251 119.800 -0.404 0.000 2.030 49 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 49 Q C 1.835 177.772 176.000 -0.106 0.000 0.986 49 Q CA 2.350 58.113 55.803 -0.066 0.000 0.843 49 Q CB -0.465 28.216 28.738 -0.094 0.000 0.904 49 Q HN 0.246 nan 8.270 nan 0.000 0.420 50 A N -0.428 122.184 122.820 -0.348 0.000 1.858 50 A HA -0.253 4.067 4.320 0.000 0.000 0.216 50 A C 2.048 179.401 177.584 -0.385 0.000 1.190 50 A CA 2.017 53.777 52.037 -0.462 0.000 0.617 50 A CB -1.370 17.445 19.000 -0.307 0.000 0.827 50 A HN 0.768 nan 8.150 nan 0.000 0.443 51 H N -1.730 117.133 119.070 -0.344 0.000 2.289 51 H HA -0.249 4.307 4.556 0.000 0.000 0.294 51 H C 1.840 177.222 175.328 0.090 0.000 1.095 51 H CA 2.623 58.525 56.048 -0.244 0.000 1.256 51 H CB -0.313 29.149 29.762 -0.500 0.000 1.359 51 H HN 0.613 nan 8.280 nan 0.000 0.487 52 W N 0.692 121.945 121.300 -0.078 0.000 2.381 52 W HA -0.015 4.645 4.660 0.000 0.000 0.301 52 W C 1.129 177.622 176.519 -0.043 0.000 1.205 52 W CA 0.904 58.214 57.345 -0.058 0.000 1.285 52 W CB -0.562 28.917 29.460 0.031 0.000 1.133 52 W HN 0.379 nan 8.180 nan 0.000 0.521 53 N N 0.279 119.075 118.700 0.160 0.000 2.279 53 N HA 0.070 4.810 4.740 0.000 0.000 0.226 53 N C 0.342 175.887 175.510 0.059 0.000 1.126 53 N CA 0.190 53.278 53.050 0.064 0.000 0.846 53 N CB -0.052 38.463 38.487 0.047 0.000 1.050 53 N HN 0.210 nan 8.380 nan 0.000 0.502 54 M N -0.523 119.112 119.600 0.059 0.000 2.444 54 M HA 0.551 5.031 4.480 0.000 0.000 0.319 54 M C -0.351 176.050 176.300 0.168 0.000 1.183 54 M CA -0.383 55.048 55.300 0.219 0.000 1.032 54 M CB 1.702 34.424 32.600 0.203 0.000 1.569 54 M HN -0.239 nan 8.290 nan 0.000 0.468 55 R N -0.023 120.577 120.500 0.166 0.000 2.710 55 R HA 0.830 5.170 4.340 0.000 0.000 0.270 55 R C -0.687 175.656 176.300 0.072 0.000 1.021 55 R CA -0.237 55.844 56.100 -0.033 0.000 0.889 55 R CB 2.349 32.623 30.300 -0.043 0.000 1.243 55 R HN 1.172 nan 8.270 nan 0.000 0.464 56 G N 0.337 109.149 108.800 0.021 0.000 2.352 56 G HA2 0.213 4.174 3.960 0.000 0.000 0.324 56 G HA3 0.213 4.174 3.960 0.000 0.000 0.324 56 G C -1.233 173.725 174.900 0.096 0.000 1.249 56 G CA -0.550 44.587 45.100 0.061 0.000 1.053 56 G HN 0.759 nan 8.290 nan 0.000 0.492 57 A N -0.275 122.589 122.820 0.074 0.000 2.511 57 A HA 0.530 4.850 4.320 0.000 0.000 0.242 57 A C 1.247 178.879 177.584 0.080 0.000 1.069 57 A CA 1.642 53.717 52.037 0.064 0.000 0.763 57 A CB -0.178 18.845 19.000 0.038 0.000 1.001 57 A HN 2.571 nan 8.150 nan 0.000 0.498 58 N N 0.044 118.782 118.700 0.063 0.000 2.725 58 N HA -0.255 4.485 4.740 0.000 0.000 0.249 58 N C 0.025 175.562 175.510 0.045 0.000 1.103 58 N CA 1.445 54.512 53.050 0.029 0.000 0.707 58 N CB -1.849 36.632 38.487 -0.010 0.000 1.043 58 N HN 0.800 nan 8.380 nan 0.000 0.553 59 F N 0.412 120.349 119.950 -0.022 0.000 2.031 59 F HA -0.118 4.409 4.527 0.000 0.000 0.295 59 F C 2.094 177.883 175.800 -0.018 0.000 1.133 59 F CA 1.792 59.777 58.000 -0.024 0.000 1.188 59 F CB -0.601 38.370 39.000 -0.048 0.000 0.974 59 F HN 0.193 nan 8.300 nan 0.000 0.473 60 I N 1.386 121.647 120.570 -0.516 0.000 2.118 60 I HA -0.292 3.878 4.170 0.000 0.000 0.241 60 I C 2.476 178.374 176.117 -0.365 0.000 1.070 60 I CA 1.816 62.760 61.300 -0.595 0.000 1.327 60 I CB -1.257 36.651 38.000 -0.153 0.000 1.034 60 I HN 0.331 nan 8.210 nan 0.000 0.405 61 A N -0.569 122.114 122.820 -0.229 0.000 1.883 61 A HA -0.180 4.141 4.320 0.000 0.000 0.217 61 A C 2.385 179.823 177.584 -0.244 0.000 1.186 61 A CA 2.381 54.297 52.037 -0.202 0.000 0.624 61 A CB -1.315 17.587 19.000 -0.163 0.000 0.822 61 A HN 0.340 nan 8.150 nan 0.000 0.444 62 V N -0.130 119.644 119.914 -0.233 0.000 2.358 62 V HA -0.268 3.852 4.120 0.000 0.000 0.246 62 V C 2.475 178.422 176.094 -0.245 0.000 1.047 62 V CA 2.086 64.252 62.300 -0.224 0.000 1.035 62 V CB -1.066 30.679 31.823 -0.129 0.000 0.658 62 V HN 0.803 nan 8.190 nan 0.000 0.452 63 H N 0.826 119.635 119.070 -0.435 0.000 2.289 63 H HA -0.210 4.346 4.556 0.000 0.000 0.296 63 H C 2.340 177.565 175.328 -0.173 0.000 1.091 63 H CA 2.422 58.229 56.048 -0.401 0.000 1.274 63 H CB 0.152 29.346 29.762 -0.948 0.000 1.364 63 H HN 0.557 nan 8.280 nan 0.000 0.490 64 E N 0.268 120.315 120.200 -0.254 0.000 2.072 64 E HA -0.172 4.178 4.350 0.000 0.000 0.191 64 E C 2.538 178.912 176.600 -0.376 0.000 0.985 64 E CA 0.836 57.074 56.400 -0.271 0.000 0.801 64 E CB -0.130 29.467 29.700 -0.171 0.000 0.750 64 E HN 0.482 nan 8.360 nan 0.000 0.452 65 M N 0.780 120.131 119.600 -0.414 0.000 2.106 65 M HA -0.217 4.263 4.480 0.000 0.000 0.259 65 M C 1.914 177.612 176.300 -1.003 0.000 1.068 65 M CA 1.338 56.268 55.300 -0.616 0.000 1.100 65 M CB 0.026 32.293 32.600 -0.555 0.000 1.351 65 M HN 0.112 nan 8.290 nan 0.000 0.404 66 L N 0.887 121.653 121.223 -0.760 0.000 2.042 66 L HA -0.242 4.098 4.340 0.000 0.000 0.210 66 L C 2.179 178.673 176.870 -0.627 0.000 1.076 66 L CA 1.897 56.321 54.840 -0.693 0.000 0.749 66 L CB -1.381 40.463 42.059 -0.359 0.000 0.893 66 L HN 0.368 nan 8.230 nan 0.000 0.432 67 D N -0.778 119.238 120.400 -0.640 0.000 2.149 67 D HA -0.155 4.485 4.640 0.000 0.000 0.198 67 D C 2.079 178.143 176.300 -0.393 0.000 0.990 67 D CA 1.327 54.972 54.000 -0.592 0.000 0.839 67 D CB -0.028 40.432 40.800 -0.567 0.000 0.948 67 D HN 0.388 nan 8.370 nan 0.000 0.460 68 G N 0.173 108.723 108.800 -0.417 0.000 2.459 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 68 G C 1.465 176.267 174.900 -0.163 0.000 1.183 68 G CA 0.515 45.451 45.100 -0.272 0.000 0.776 68 G HN 0.179 nan 8.290 nan 0.000 0.552 69 F N 0.963 120.655 119.950 -0.430 0.000 2.091 69 F HA -0.025 4.502 4.527 0.000 0.000 0.299 69 F C 2.662 178.359 175.800 -0.171 0.000 1.103 69 F CA 1.026 58.678 58.000 -0.580 0.000 1.228 69 F CB -1.129 37.511 39.000 -0.599 0.000 0.984 69 F HN 0.072 nan 8.300 nan 0.000 0.477 70 R N 0.032 120.538 120.500 0.009 0.000 2.112 70 R HA -0.197 4.144 4.340 0.000 0.000 0.242 70 R C 2.179 178.492 176.300 0.022 0.000 1.137 70 R CA 2.395 58.481 56.100 -0.024 0.000 0.944 70 R CB -0.725 29.468 30.300 -0.178 0.000 0.857 70 R HN 0.237 nan 8.270 nan 0.000 0.435 71 T N 0.454 115.000 114.554 -0.012 0.000 2.720 71 T HA -0.184 4.166 4.350 0.000 0.000 0.268 71 T C 1.737 176.487 174.700 0.082 0.000 1.037 71 T CA 1.572 63.680 62.100 0.013 0.000 1.144 71 T CB -0.285 68.573 68.868 -0.017 0.000 0.864 71 T HN 0.489 nan 8.240 nan 0.000 0.444 72 A N 0.955 123.880 122.820 0.175 0.000 1.898 72 A HA 0.027 4.348 4.320 0.000 0.000 0.216 72 A C 2.182 179.990 177.584 0.373 0.000 1.181 72 A CA 1.036 53.243 52.037 0.284 0.000 0.620 72 A CB -0.728 18.625 19.000 0.589 0.000 0.819 72 A HN 0.325 nan 8.150 nan 0.000 0.442 73 L N 0.112 121.582 121.223 0.412 0.000 1.970 73 L HA -0.183 4.158 4.340 0.000 0.000 0.212 73 L C 2.451 179.515 176.870 0.323 0.000 1.071 73 L CA 1.733 56.830 54.840 0.428 0.000 0.751 73 L CB -0.868 41.340 42.059 0.248 0.000 0.889 73 L HN 0.421 nan 8.230 nan 0.000 0.432 74 I N -1.473 119.201 120.570 0.173 0.000 2.248 74 I HA -0.435 3.736 4.170 0.000 0.000 0.248 74 I C 2.816 178.968 176.117 0.059 0.000 1.107 74 I CA 1.442 62.801 61.300 0.097 0.000 1.373 74 I CB -0.472 37.555 38.000 0.046 0.000 1.055 74 I HN 0.504 nan 8.210 nan 0.000 0.418 75 C N 0.874 120.191 119.300 0.029 0.000 2.442 75 C HA -0.201 4.259 4.460 0.000 0.000 0.279 75 C C 2.932 177.866 174.990 -0.094 0.000 1.237 75 C CA 1.118 60.095 59.018 -0.068 0.000 1.722 75 C CB -1.169 26.481 27.740 -0.149 0.000 2.056 75 C HN 0.469 nan 8.230 nan 0.000 0.469 76 H N 0.526 119.610 119.070 0.023 0.000 2.290 76 H HA -0.145 4.411 4.556 0.000 0.000 0.298 76 H C 2.348 177.558 175.328 -0.196 0.000 1.087 76 H CA 2.058 58.062 56.048 -0.073 0.000 1.291 76 H CB -1.068 28.679 29.762 -0.024 0.000 1.369 76 H HN 0.610 nan 8.280 nan 0.000 0.492 77 L N 0.654 121.860 121.223 -0.029 0.000 1.991 77 L HA -0.279 4.061 4.340 0.000 0.000 0.221 77 L C 2.655 179.472 176.870 -0.089 0.000 1.079 77 L CA 2.073 56.843 54.840 -0.117 0.000 0.778 77 L CB -0.576 41.522 42.059 0.065 0.000 0.893 77 L HN 0.242 nan 8.230 nan 0.000 0.437 78 A N -1.047 121.749 122.820 -0.040 0.000 1.940 78 A HA -0.208 4.112 4.320 0.000 0.000 0.219 78 A C 2.183 179.734 177.584 -0.055 0.000 1.176 78 A CA 2.298 54.311 52.037 -0.040 0.000 0.631 78 A CB -1.103 17.880 19.000 -0.027 0.000 0.814 78 A HN 0.619 nan 8.150 nan 0.000 0.446 79 T N 0.022 114.537 114.554 -0.066 0.000 2.788 79 T HA -0.120 4.230 4.350 0.000 0.000 0.268 79 T C 1.923 176.578 174.700 -0.076 0.000 1.044 79 T CA 1.728 63.790 62.100 -0.065 0.000 1.139 79 T CB -0.286 68.547 68.868 -0.058 0.000 0.867 79 T HN 0.482 nan 8.240 nan 0.000 0.454 80 M N 0.865 120.399 119.600 -0.111 0.000 2.123 80 M HA 0.034 4.514 4.480 0.000 0.000 0.263 80 M C 2.920 179.165 176.300 -0.091 0.000 1.069 80 M CA 1.381 56.605 55.300 -0.126 0.000 1.133 80 M CB -0.532 31.940 32.600 -0.213 0.000 1.356 80 M HN 0.289 nan 8.290 nan 0.000 0.415 81 A N 0.724 123.495 122.820 -0.081 0.000 1.892 81 A HA -0.233 4.087 4.320 0.000 0.000 0.218 81 A C 1.933 179.490 177.584 -0.046 0.000 1.188 81 A CA 2.133 54.138 52.037 -0.054 0.000 0.631 81 A CB -0.879 18.097 19.000 -0.041 0.000 0.822 81 A HN 0.554 nan 8.150 nan 0.000 0.447 82 E N -1.289 118.883 120.200 -0.046 0.000 2.077 82 E HA -0.231 4.119 4.350 0.000 0.000 0.193 82 E C 2.306 178.881 176.600 -0.042 0.000 0.989 82 E CA 1.251 57.627 56.400 -0.040 0.000 0.800 82 E CB -0.131 29.546 29.700 -0.039 0.000 0.746 82 E HN 0.461 nan 8.360 nan 0.000 0.452 83 R N 1.225 121.696 120.500 -0.048 0.000 2.081 83 R HA -0.103 4.238 4.340 0.000 0.000 0.235 83 R C 1.926 178.199 176.300 -0.044 0.000 1.131 83 R CA 1.692 57.764 56.100 -0.047 0.000 0.960 83 R CB -0.748 29.521 30.300 -0.052 0.000 0.856 83 R HN 0.154 nan 8.270 nan 0.000 0.436 84 A N -0.267 122.526 122.820 -0.045 0.000 1.858 84 A HA -0.107 4.213 4.320 0.000 0.000 0.216 84 A C 2.335 179.899 177.584 -0.034 0.000 1.190 84 A CA 1.883 53.897 52.037 -0.038 0.000 0.617 84 A CB -0.898 18.080 19.000 -0.037 0.000 0.827 84 A HN 0.170 nan 8.150 nan 0.000 0.443 85 V N 0.125 120.020 119.914 -0.033 0.000 2.469 85 V HA -0.319 3.801 4.120 0.000 0.000 0.251 85 V C 2.550 178.622 176.094 -0.038 0.000 1.064 85 V CA 2.248 64.530 62.300 -0.030 0.000 1.066 85 V CB -0.986 30.821 31.823 -0.027 0.000 0.667 85 V HN 0.650 nan 8.190 nan 0.000 0.461 86 Q N -0.560 119.215 119.800 -0.042 0.000 2.230 86 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 86 Q C 1.936 177.902 176.000 -0.057 0.000 0.963 86 Q CA 1.009 56.782 55.803 -0.050 0.000 0.866 86 Q CB -0.075 28.634 28.738 -0.047 0.000 0.931 86 Q HN 0.540 nan 8.270 nan 0.000 0.452 87 L N -0.839 120.356 121.223 -0.048 0.000 2.591 87 L HA 0.156 4.496 4.340 0.000 0.000 0.228 87 L C 1.004 177.848 176.870 -0.043 0.000 1.133 87 L CA 0.427 55.239 54.840 -0.047 0.000 0.880 87 L CB 0.058 42.095 42.059 -0.037 0.000 1.033 87 L HN 0.445 nan 8.230 nan 0.000 0.450 88 G N -0.571 108.203 108.800 -0.043 0.000 2.176 88 G HA2 -0.219 3.742 3.960 0.000 0.000 0.232 88 G HA3 -0.219 3.742 3.960 0.000 0.000 0.232 88 G C 0.596 175.486 174.900 -0.017 0.000 0.986 88 G CA -0.176 44.905 45.100 -0.032 0.000 0.643 88 G HN 0.492 nan 8.290 nan 0.000 0.522 89 G N -1.120 107.668 108.800 -0.019 0.000 2.516 89 G HA2 0.602 4.563 3.960 0.000 0.000 0.276 89 G HA3 0.602 4.563 3.960 0.000 0.000 0.276 89 G C -0.382 174.511 174.900 -0.011 0.000 1.390 89 G CA 0.210 45.302 45.100 -0.013 0.000 1.050 89 G HN 1.038 nan 8.290 nan 0.000 0.519 90 V N 0.153 120.062 119.914 -0.009 0.000 2.577 90 V HA 0.598 4.718 4.120 0.000 0.000 0.303 90 V C 0.383 176.472 176.094 -0.009 0.000 1.042 90 V CA -0.779 61.517 62.300 -0.007 0.000 0.872 90 V CB 1.254 33.076 31.823 -0.002 0.000 0.998 90 V HN 1.056 nan 8.190 nan 0.000 0.423 91 A N 6.391 129.205 122.820 -0.011 0.000 2.409 91 A HA 0.713 5.033 4.320 0.000 0.000 0.267 91 A C -0.441 177.140 177.584 -0.005 0.000 1.127 91 A CA -0.114 51.915 52.037 -0.012 0.000 0.795 91 A CB 0.012 19.002 19.000 -0.016 0.000 1.061 91 A HN 0.810 nan 8.150 nan 0.000 0.502 92 L N 3.163 124.384 121.223 -0.003 0.000 2.276 92 L HA 0.595 4.936 4.340 0.000 0.000 0.286 92 L C 0.941 177.816 176.870 0.008 0.000 1.024 92 L CA -0.118 54.724 54.840 0.003 0.000 0.826 92 L CB 1.681 43.743 42.059 0.005 0.000 1.211 92 L HN 0.870 nan 8.230 nan 0.000 0.422 93 G N 0.761 109.567 108.800 0.011 0.000 4.658 93 G HA2 0.108 4.068 3.960 0.000 0.000 0.279 93 G HA3 0.108 4.068 3.960 0.000 0.000 0.279 93 G C 0.233 175.145 174.900 0.020 0.000 0.997 93 G CA -0.069 45.041 45.100 0.016 0.000 0.765 93 G HN 0.509 nan 8.290 nan 0.000 0.442 94 T N -2.376 112.189 114.554 0.018 0.000 2.904 94 T HA 0.367 4.717 4.350 0.000 0.000 0.290 94 T C 1.659 176.374 174.700 0.024 0.000 1.018 94 T CA 0.450 62.562 62.100 0.021 0.000 1.075 94 T CB 1.644 70.522 68.868 0.018 0.000 0.986 94 T HN -0.106 nan 8.240 nan 0.000 0.523 95 T N 1.923 116.494 114.554 0.027 0.000 2.635 95 T HA -0.219 4.132 4.350 0.000 0.000 0.267 95 T C 2.300 177.018 174.700 0.028 0.000 1.040 95 T CA 1.894 64.012 62.100 0.031 0.000 1.156 95 T CB -0.398 68.490 68.868 0.033 0.000 0.863 95 T HN 0.801 nan 8.240 nan 0.000 0.430 96 Q N 1.181 120.996 119.800 0.025 0.000 2.045 96 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 96 Q C 2.509 178.522 176.000 0.022 0.000 0.991 96 Q CA 1.372 57.189 55.803 0.023 0.000 0.851 96 Q CB -1.504 27.246 28.738 0.020 0.000 0.911 96 Q HN 0.463 nan 8.270 nan 0.000 0.418 97 V N 1.716 121.642 119.914 0.021 0.000 2.407 97 V HA -0.231 3.889 4.120 0.000 0.000 0.248 97 V C 2.550 178.658 176.094 0.023 0.000 1.055 97 V CA 1.367 63.678 62.300 0.020 0.000 1.049 97 V CB -0.548 31.286 31.823 0.017 0.000 0.662 97 V HN 0.236 nan 8.190 nan 0.000 0.455 98 I N 1.591 122.177 120.570 0.026 0.000 2.110 98 I HA -0.202 3.968 4.170 0.000 0.000 0.236 98 I C 2.490 178.625 176.117 0.030 0.000 1.068 98 I CA 2.058 63.375 61.300 0.029 0.000 1.333 98 I CB -1.737 36.283 38.000 0.032 0.000 1.054 98 I HN 0.534 nan 8.210 nan 0.000 0.402 99 N N 1.383 120.102 118.700 0.032 0.000 2.430 99 N HA -0.179 4.562 4.740 0.000 0.000 0.186 99 N C 1.548 177.076 175.510 0.030 0.000 1.032 99 N CA 1.769 54.839 53.050 0.034 0.000 0.893 99 N CB -0.132 38.377 38.487 0.037 0.000 0.957 99 N HN 0.477 nan 8.380 nan 0.000 0.442 100 S N -0.978 114.738 115.700 0.026 0.000 2.492 100 S HA 0.210 4.680 4.470 0.000 0.000 0.218 100 S C 1.376 175.989 174.600 0.021 0.000 1.016 100 S CA -0.122 58.091 58.200 0.023 0.000 0.916 100 S CB 0.177 63.389 63.200 0.020 0.000 0.791 100 S HN 0.304 nan 8.310 nan 0.000 0.513 101 K N 1.010 121.423 120.400 0.022 0.000 2.440 101 K HA 0.195 4.515 4.320 0.000 0.000 0.207 101 K C 0.218 176.832 176.600 0.023 0.000 1.112 101 K CA 0.097 56.397 56.287 0.021 0.000 1.036 101 K CB 0.919 33.431 32.500 0.019 0.000 0.935 101 K HN 0.293 nan 8.250 nan 0.000 0.564 102 T N 3.681 118.251 114.554 0.026 0.000 2.793 102 T HA 0.071 4.421 4.350 0.000 0.000 0.289 102 T C -1.679 173.035 174.700 0.024 0.000 0.956 102 T CA -1.307 60.808 62.100 0.026 0.000 1.177 102 T CB 0.613 69.498 68.868 0.029 0.000 0.897 102 T HN 0.017 nan 8.240 nan 0.000 0.533 103 P HA 0.188 nan 4.420 nan 0.000 0.256 103 P C -0.382 176.928 177.300 0.017 0.000 1.335 103 P CA 0.063 63.173 63.100 0.017 0.000 0.808 103 P CB -0.004 31.704 31.700 0.013 0.000 1.305 104 L N -0.082 121.155 121.223 0.022 0.000 2.322 104 L HA 0.405 4.745 4.340 0.000 0.000 0.281 104 L C 0.826 177.726 176.870 0.051 0.000 1.014 104 L CA -1.161 53.698 54.840 0.032 0.000 0.815 104 L CB 1.921 43.996 42.059 0.026 0.000 1.247 104 L HN -0.177 nan 8.230 nan 0.000 0.421 105 K N 1.556 121.989 120.400 0.056 0.000 2.469 105 K HA 0.028 4.348 4.320 0.000 0.000 0.274 105 K C 0.331 176.982 176.600 0.084 0.000 0.983 105 K CA 0.001 56.322 56.287 0.056 0.000 0.974 105 K CB 0.768 33.294 32.500 0.044 0.000 0.913 105 K HN 0.589 nan 8.250 nan 0.000 0.493 106 S N 2.422 118.167 115.700 0.075 0.000 2.560 106 S HA -0.035 4.435 4.470 0.000 0.000 0.284 106 S C -0.833 173.847 174.600 0.134 0.000 1.327 106 S CA -0.388 57.874 58.200 0.104 0.000 1.055 106 S CB 0.167 63.414 63.200 0.078 0.000 0.868 106 S HN 0.450 nan 8.310 nan 0.000 0.506 107 Y N 4.798 125.133 120.300 0.058 0.000 2.319 107 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 107 Y C -2.007 173.938 175.900 0.074 0.000 1.133 107 Y CA -1.989 56.154 58.100 0.073 0.000 1.265 107 Y CB 0.676 39.191 38.460 0.092 0.000 1.218 107 Y HN 0.552 nan 8.280 nan 0.000 0.508 108 P HA -0.032 nan 4.420 nan 0.000 0.259 108 P C -0.524 176.775 177.300 -0.002 0.000 1.211 108 P CA 0.387 63.369 63.100 -0.197 0.000 0.810 108 P CB 0.279 31.762 31.700 -0.362 0.000 0.815 109 L N 3.232 124.506 121.223 0.086 0.000 2.718 109 L HA 0.082 4.422 4.340 0.000 0.000 0.242 109 L C 0.953 177.893 176.870 0.116 0.000 1.203 109 L CA 1.168 56.094 54.840 0.143 0.000 1.011 109 L CB -1.015 41.123 42.059 0.132 0.000 1.250 109 L HN 0.369 nan 8.230 nan 0.000 0.437 110 D N -2.202 118.249 120.400 0.084 0.000 2.497 110 D HA 0.063 4.703 4.640 0.000 0.000 0.256 110 D C 0.618 177.045 176.300 0.212 0.000 1.273 110 D CA -0.346 53.753 54.000 0.165 0.000 0.812 110 D CB -0.006 40.862 40.800 0.113 0.000 1.190 110 D HN 0.203 nan 8.370 nan 0.000 0.524 111 I N -1.758 118.813 120.570 0.001 0.000 2.823 111 I HA 0.500 4.670 4.170 0.000 0.000 0.290 111 I C 0.083 176.133 176.117 -0.112 0.000 1.091 111 I CA -0.343 60.902 61.300 -0.092 0.000 1.365 111 I CB 0.999 38.767 38.000 -0.387 0.000 1.427 111 I HN -0.140 nan 8.210 nan 0.000 0.583 112 H N 0.853 119.832 119.070 -0.151 0.000 1.837 112 H HA 0.167 4.723 4.556 0.000 0.000 0.168 112 H C 0.303 175.717 175.328 0.143 0.000 0.966 112 H CA -0.098 55.999 56.048 0.081 0.000 1.037 112 H CB -0.321 29.486 29.762 0.075 0.000 1.008 112 H HN 0.648 nan 8.280 nan 0.000 0.340 113 N N 2.670 121.487 118.700 0.194 0.000 2.217 113 N HA -0.104 4.636 4.740 0.000 0.000 0.268 113 N C 1.332 176.955 175.510 0.188 0.000 1.290 113 N CA 0.326 53.465 53.050 0.149 0.000 0.831 113 N CB 0.854 39.387 38.487 0.077 0.000 1.057 113 N HN 0.059 nan 8.380 nan 0.000 0.481 114 V N 3.987 124.034 119.914 0.222 0.000 2.250 114 V HA -0.315 3.805 4.120 0.000 0.000 0.253 114 V C 2.438 178.637 176.094 0.174 0.000 1.065 114 V CA 1.762 64.202 62.300 0.233 0.000 1.039 114 V CB -0.531 31.397 31.823 0.175 0.000 0.647 114 V HN 0.699 nan 8.190 nan 0.000 0.446 115 Q N -0.647 119.219 119.800 0.110 0.000 2.181 115 Q HA -0.237 4.103 4.340 0.000 0.000 0.205 115 Q C 2.045 178.086 176.000 0.070 0.000 0.980 115 Q CA 1.791 57.640 55.803 0.076 0.000 0.862 115 Q CB -0.585 28.183 28.738 0.050 0.000 0.905 115 Q HN 0.666 nan 8.270 nan 0.000 0.429 116 D N -0.533 119.898 120.400 0.051 0.000 2.097 116 D HA -0.120 4.520 4.640 0.000 0.000 0.197 116 D C 1.844 178.144 176.300 0.000 0.000 0.984 116 D CA 0.912 54.904 54.000 -0.015 0.000 0.826 116 D CB -0.055 40.693 40.800 -0.087 0.000 0.973 116 D HN 0.327 nan 8.370 nan 0.000 0.460 117 H N -0.366 118.774 119.070 0.117 0.000 2.389 117 H HA -0.051 4.505 4.556 0.000 0.000 0.299 117 H C 2.098 177.525 175.328 0.166 0.000 1.081 117 H CA 0.590 56.753 56.048 0.191 0.000 1.345 117 H CB -0.140 29.742 29.762 0.201 0.000 1.393 117 H HN 0.117 nan 8.280 nan 0.000 0.520 118 L N 1.237 122.596 121.223 0.227 0.000 2.012 118 L HA -0.189 4.151 4.340 0.000 0.000 0.210 118 L C 2.435 179.378 176.870 0.121 0.000 1.073 118 L CA 1.665 56.587 54.840 0.135 0.000 0.748 118 L CB -0.495 41.615 42.059 0.085 0.000 0.891 118 L HN 0.110 nan 8.230 nan 0.000 0.431 119 K N -0.955 119.506 120.400 0.102 0.000 2.057 119 K HA -0.163 4.157 4.320 0.000 0.000 0.207 119 K C 2.043 178.705 176.600 0.104 0.000 1.049 119 K CA 1.186 57.521 56.287 0.081 0.000 0.931 119 K CB -0.135 32.393 32.500 0.047 0.000 0.714 119 K HN 0.243 nan 8.250 nan 0.000 0.440 120 E N 0.995 121.269 120.200 0.124 0.000 2.051 120 E HA -0.164 4.186 4.350 0.000 0.000 0.192 120 E C 2.168 178.952 176.600 0.306 0.000 0.991 120 E CA 1.071 57.565 56.400 0.157 0.000 0.799 120 E CB -0.243 29.485 29.700 0.047 0.000 0.748 120 E HN 0.289 nan 8.360 nan 0.000 0.449 121 L N 0.600 122.036 121.223 0.356 0.000 2.017 121 L HA -0.176 4.164 4.340 0.000 0.000 0.208 121 L C 2.636 179.662 176.870 0.261 0.000 1.073 121 L CA 1.192 56.227 54.840 0.324 0.000 0.745 121 L CB -0.674 41.490 42.059 0.176 0.000 0.894 121 L HN 0.066 nan 8.230 nan 0.000 0.432 122 A N 0.129 123.036 122.820 0.146 0.000 1.927 122 A HA -0.303 4.017 4.320 0.000 0.000 0.220 122 A C 1.905 179.582 177.584 0.155 0.000 1.185 122 A CA 2.421 54.529 52.037 0.118 0.000 0.639 122 A CB -0.671 18.381 19.000 0.087 0.000 0.820 122 A HN 0.419 nan 8.150 nan 0.000 0.451 123 D N -0.625 119.863 120.400 0.146 0.000 2.077 123 D HA -0.125 4.515 4.640 0.000 0.000 0.196 123 D C 2.298 178.674 176.300 0.128 0.000 0.986 123 D CA 1.333 55.404 54.000 0.118 0.000 0.829 123 D CB -0.401 40.456 40.800 0.094 0.000 0.983 123 D HN 0.427 nan 8.370 nan 0.000 0.453 124 R N 0.069 120.670 120.500 0.167 0.000 2.091 124 R HA -0.158 4.183 4.340 0.000 0.000 0.238 124 R C 2.393 178.730 176.300 0.062 0.000 1.136 124 R CA 0.834 57.004 56.100 0.117 0.000 0.959 124 R CB -1.118 29.273 30.300 0.151 0.000 0.856 124 R HN 0.344 nan 8.270 nan 0.000 0.437 125 Y N 1.521 121.819 120.300 -0.003 0.000 2.181 125 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 125 Y C 2.756 178.623 175.900 -0.055 0.000 1.146 125 Y CA 1.377 59.447 58.100 -0.049 0.000 1.164 125 Y CB -0.652 37.793 38.460 -0.025 0.000 0.982 125 Y HN 0.149 nan 8.280 nan 0.000 0.515 126 A N -0.175 122.728 122.820 0.139 0.000 1.908 126 A HA -0.209 4.111 4.320 0.000 0.000 0.218 126 A C 2.141 179.735 177.584 0.016 0.000 1.181 126 A CA 1.977 54.054 52.037 0.068 0.000 0.627 126 A CB -1.027 18.016 19.000 0.071 0.000 0.818 126 A HN 0.368 nan 8.150 nan 0.000 0.445 127 I N -0.341 120.235 120.570 0.009 0.000 2.127 127 I HA -0.214 3.956 4.170 0.000 0.000 0.241 127 I C 2.483 178.571 176.117 -0.049 0.000 1.075 127 I CA 1.359 62.652 61.300 -0.012 0.000 1.334 127 I CB -0.540 37.456 38.000 -0.007 0.000 1.040 127 I HN 0.152 nan 8.210 nan 0.000 0.405 128 V N 0.586 120.434 119.914 -0.110 0.000 2.295 128 V HA -0.280 3.840 4.120 0.000 0.000 0.246 128 V C 2.646 178.649 176.094 -0.152 0.000 1.049 128 V CA 1.796 63.986 62.300 -0.184 0.000 1.024 128 V CB -1.465 30.115 31.823 -0.406 0.000 0.648 128 V HN 0.498 nan 8.190 nan 0.000 0.447 129 A N 0.828 123.566 122.820 -0.138 0.000 1.865 129 A HA -0.255 4.065 4.320 0.000 0.000 0.217 129 A C 2.085 179.635 177.584 -0.057 0.000 1.191 129 A CA 2.237 54.214 52.037 -0.100 0.000 0.623 129 A CB -0.760 18.207 19.000 -0.056 0.000 0.826 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 N N 0.143 118.822 118.700 -0.035 0.000 2.166 130 N HA -0.145 4.595 4.740 0.000 0.000 0.186 130 N C 1.485 176.984 175.510 -0.018 0.000 1.019 130 N CA 1.508 54.545 53.050 -0.022 0.000 0.856 130 N CB -0.465 38.016 38.487 -0.010 0.000 0.993 130 N HN 0.614 nan 8.380 nan 0.000 0.426 131 D N 0.921 121.311 120.400 -0.017 0.000 2.077 131 D HA -0.089 4.551 4.640 0.000 0.000 0.196 131 D C 1.944 178.247 176.300 0.006 0.000 0.986 131 D CA 0.586 54.584 54.000 -0.003 0.000 0.829 131 D CB -0.411 40.390 40.800 0.001 0.000 0.983 131 D HN -0.032 nan 8.370 nan 0.000 0.453 132 V N 0.784 120.711 119.914 0.021 0.000 2.469 132 V HA -0.216 3.904 4.120 0.000 0.000 0.251 132 V C 2.672 178.766 176.094 -0.001 0.000 1.064 132 V CA 2.374 64.699 62.300 0.043 0.000 1.066 132 V CB -0.487 31.413 31.823 0.127 0.000 0.667 132 V HN 0.196 nan 8.190 nan 0.000 0.461 133 R N -0.331 120.157 120.500 -0.019 0.000 2.120 133 R HA -0.170 4.170 4.340 0.000 0.000 0.234 133 R C 2.347 178.632 176.300 -0.025 0.000 1.123 133 R CA 1.895 57.975 56.100 -0.032 0.000 0.975 133 R CB -0.183 30.093 30.300 -0.039 0.000 0.866 133 R HN 0.512 nan 8.270 nan 0.000 0.446 134 K N -0.355 120.034 120.400 -0.017 0.000 2.062 134 K HA 0.015 4.335 4.320 0.000 0.000 0.205 134 K C 2.086 178.678 176.600 -0.014 0.000 1.051 134 K CA 1.037 57.315 56.287 -0.015 0.000 0.941 134 K CB -0.109 32.385 32.500 -0.010 0.000 0.719 134 K HN 0.189 nan 8.250 nan 0.000 0.440 135 A N 1.766 124.580 122.820 -0.010 0.000 1.997 135 A HA -0.207 4.113 4.320 0.000 0.000 0.221 135 A C 2.059 179.632 177.584 -0.020 0.000 1.172 135 A CA 1.432 53.462 52.037 -0.012 0.000 0.645 135 A CB -0.845 18.151 19.000 -0.007 0.000 0.813 135 A HN 0.227 nan 8.150 nan 0.000 0.454 136 I N -0.553 120.002 120.570 -0.024 0.000 2.208 136 I HA -0.260 3.911 4.170 0.000 0.000 0.245 136 I C 2.672 178.774 176.117 -0.025 0.000 1.097 136 I CA 1.303 62.585 61.300 -0.029 0.000 1.363 136 I CB -0.706 37.274 38.000 -0.033 0.000 1.051 136 I HN 0.411 nan 8.210 nan 0.000 0.413 137 G N 1.128 109.915 108.800 -0.022 0.000 2.394 137 G HA2 -0.227 3.733 3.960 0.000 0.000 0.214 137 G HA3 -0.227 3.733 3.960 0.000 0.000 0.214 137 G C 1.388 176.278 174.900 -0.017 0.000 1.176 137 G CA 0.701 45.790 45.100 -0.019 0.000 0.786 137 G HN 0.635 nan 8.290 nan 0.000 0.533 138 E N 0.541 120.732 120.200 -0.015 0.000 2.511 138 E HA 0.359 4.710 4.350 0.000 0.000 0.196 138 E C 0.944 177.534 176.600 -0.016 0.000 1.066 138 E CA 0.157 56.548 56.400 -0.014 0.000 0.871 138 E CB 0.025 29.718 29.700 -0.011 0.000 0.863 138 E HN 0.270 nan 8.360 nan 0.000 0.520 139 A N 1.429 124.237 122.820 -0.019 0.000 2.302 139 A HA 0.252 4.573 4.320 0.000 0.000 0.295 139 A C 0.363 177.935 177.584 -0.020 0.000 1.235 139 A CA -0.672 51.352 52.037 -0.022 0.000 0.876 139 A CB 0.802 19.785 19.000 -0.027 0.000 1.133 139 A HN -0.008 nan 8.150 nan 0.000 0.533 140 K N 1.062 121.451 120.400 -0.018 0.000 2.186 140 K HA 0.012 4.332 4.320 0.000 0.000 0.202 140 K C 0.295 176.884 176.600 -0.018 0.000 1.052 140 K CA 0.736 57.013 56.287 -0.017 0.000 0.965 140 K CB 0.057 32.548 32.500 -0.014 0.000 0.746 140 K HN 0.777 nan 8.250 nan 0.000 0.457 141 D N 1.265 121.653 120.400 -0.021 0.000 2.346 141 D HA -0.031 4.609 4.640 0.000 0.000 0.260 141 D C 0.283 176.569 176.300 -0.023 0.000 1.252 141 D CA 0.165 54.152 54.000 -0.022 0.000 0.895 141 D CB 0.501 41.286 40.800 -0.025 0.000 1.097 141 D HN 0.015 nan 8.370 nan 0.000 0.489 142 D N 3.372 123.760 120.400 -0.021 0.000 2.154 142 D HA -0.215 4.426 4.640 0.000 0.000 0.190 142 D C 1.032 177.318 176.300 -0.024 0.000 1.003 142 D CA 1.260 55.247 54.000 -0.021 0.000 0.849 142 D CB 0.109 40.898 40.800 -0.019 0.000 0.942 142 D HN 0.563 nan 8.370 nan 0.000 0.446 143 D N 0.034 120.419 120.400 -0.025 0.000 2.104 143 D HA -0.112 4.529 4.640 0.000 0.000 0.194 143 D C 2.108 178.389 176.300 -0.031 0.000 0.994 143 D CA 1.323 55.307 54.000 -0.026 0.000 0.830 143 D CB -0.677 40.106 40.800 -0.028 0.000 0.959 143 D HN 0.178 nan 8.370 nan 0.000 0.452 144 T N 0.548 115.082 114.554 -0.033 0.000 2.788 144 T HA -0.111 4.239 4.350 0.000 0.000 0.268 144 T C 1.981 176.656 174.700 -0.040 0.000 1.044 144 T CA 1.443 63.520 62.100 -0.040 0.000 1.139 144 T CB -0.302 68.542 68.868 -0.039 0.000 0.867 144 T HN 0.214 nan 8.240 nan 0.000 0.454 145 A N 1.488 124.288 122.820 -0.034 0.000 1.902 145 A HA -0.159 4.162 4.320 0.000 0.000 0.217 145 A C 2.070 179.634 177.584 -0.034 0.000 1.181 145 A CA 2.123 54.140 52.037 -0.033 0.000 0.623 145 A CB -0.850 18.134 19.000 -0.028 0.000 0.818 145 A HN 0.561 nan 8.150 nan 0.000 0.443 146 D N -0.299 120.083 120.400 -0.030 0.000 2.097 146 D HA -0.127 4.514 4.640 0.000 0.000 0.195 146 D C 1.761 178.046 176.300 -0.025 0.000 0.989 146 D CA 1.419 55.404 54.000 -0.026 0.000 0.827 146 D CB -0.196 40.591 40.800 -0.021 0.000 0.966 146 D HN 0.472 nan 8.370 nan 0.000 0.456 147 I N 0.164 120.717 120.570 -0.029 0.000 2.208 147 I HA -0.274 3.896 4.170 0.000 0.000 0.245 147 I C 2.244 178.336 176.117 -0.043 0.000 1.097 147 I CA 0.858 62.142 61.300 -0.027 0.000 1.363 147 I CB -0.278 37.695 38.000 -0.045 0.000 1.051 147 I HN 0.191 nan 8.210 nan 0.000 0.413 148 L N -0.190 120.996 121.223 -0.062 0.000 2.093 148 L HA -0.162 4.178 4.340 0.000 0.000 0.208 148 L C 2.581 179.408 176.870 -0.072 0.000 1.085 148 L CA 1.316 56.109 54.840 -0.078 0.000 0.755 148 L CB -0.922 41.100 42.059 -0.063 0.000 0.904 148 L HN 0.235 nan 8.230 nan 0.000 0.435 149 T N 0.015 114.536 114.554 -0.056 0.000 2.788 149 T HA -0.155 4.195 4.350 0.000 0.000 0.268 149 T C 2.053 176.712 174.700 -0.068 0.000 1.044 149 T CA 1.305 63.370 62.100 -0.058 0.000 1.139 149 T CB -0.200 68.642 68.868 -0.042 0.000 0.867 149 T HN 0.443 nan 8.240 nan 0.000 0.454 150 A N 1.461 124.256 122.820 -0.042 0.000 1.873 150 A HA 0.212 4.532 4.320 0.000 0.000 0.215 150 A C 2.654 180.168 177.584 -0.117 0.000 1.186 150 A CA 1.734 53.768 52.037 -0.006 0.000 0.616 150 A CB -1.112 17.940 19.000 0.086 0.000 0.823 150 A HN 0.497 nan 8.150 nan 0.000 0.442 151 A N -0.774 121.891 122.820 -0.259 0.000 1.902 151 A HA -0.099 4.221 4.320 0.000 0.000 0.217 151 A C 2.494 179.839 177.584 -0.399 0.000 1.181 151 A CA 2.189 53.802 52.037 -0.707 0.000 0.623 151 A CB -1.021 17.742 19.000 -0.396 0.000 0.818 151 A HN 0.588 nan 8.150 nan 0.000 0.443 152 S N -0.684 114.894 115.700 -0.203 0.000 2.359 152 S HA -0.248 4.222 4.470 0.000 0.000 0.224 152 S C 2.190 176.659 174.600 -0.217 0.000 1.035 152 S CA 1.819 59.922 58.200 -0.162 0.000 1.018 152 S CB -0.372 62.767 63.200 -0.101 0.000 0.876 152 S HN 0.560 nan 8.310 nan 0.000 0.448 153 R N 0.703 121.086 120.500 -0.196 0.000 2.113 153 R HA -0.130 4.210 4.340 0.000 0.000 0.244 153 R C 1.868 177.994 176.300 -0.289 0.000 1.142 153 R CA 2.265 58.253 56.100 -0.186 0.000 0.953 153 R CB -0.450 29.775 30.300 -0.124 0.000 0.860 153 R HN 0.414 nan 8.270 nan 0.000 0.438 154 D N -0.552 119.598 120.400 -0.416 0.000 2.123 154 D HA -0.107 4.533 4.640 0.000 0.000 0.200 154 D C 1.774 177.351 176.300 -1.204 0.000 0.976 154 D CA 0.677 54.208 54.000 -0.782 0.000 0.831 154 D CB -0.076 40.310 40.800 -0.690 0.000 0.974 154 D HN 0.105 nan 8.370 nan 0.000 0.469 155 L N 1.161 121.929 121.223 -0.759 0.000 2.012 155 L HA -0.183 4.158 4.340 0.000 0.000 0.210 155 L C 1.687 178.379 176.870 -0.296 0.000 1.073 155 L CA 1.715 56.253 54.840 -0.503 0.000 0.748 155 L CB -0.975 40.896 42.059 -0.313 0.000 0.891 155 L HN 0.025 nan 8.230 nan 0.000 0.431 156 D N -0.546 119.706 120.400 -0.247 0.000 2.144 156 D HA -0.198 4.442 4.640 0.000 0.000 0.199 156 D C 2.195 178.456 176.300 -0.066 0.000 0.984 156 D CA 0.987 54.914 54.000 -0.121 0.000 0.834 156 D CB 0.044 40.773 40.800 -0.119 0.000 0.955 156 D HN 0.274 nan 8.370 nan 0.000 0.465 157 K N -0.092 120.205 120.400 -0.173 0.000 2.057 157 K HA -0.082 4.239 4.320 0.000 0.000 0.206 157 K C 2.149 178.730 176.600 -0.032 0.000 1.050 157 K CA 0.750 57.006 56.287 -0.052 0.000 0.935 157 K CB -0.213 32.187 32.500 -0.166 0.000 0.715 157 K HN 0.164 nan 8.250 nan 0.000 0.439 158 F N 0.814 120.535 119.950 -0.380 0.000 2.075 158 F HA -0.256 4.271 4.527 0.000 0.000 0.297 158 F C 2.371 177.945 175.800 -0.378 0.000 1.113 158 F CA 0.016 57.573 58.000 -0.739 0.000 1.218 158 F CB -0.331 38.082 39.000 -0.979 0.000 0.984 158 F HN 0.108 nan 8.300 nan 0.000 0.472 159 L N 0.615 121.868 121.223 0.050 0.000 1.990 159 L HA -0.271 4.069 4.340 0.000 0.000 0.213 159 L C 2.192 179.164 176.870 0.170 0.000 1.072 159 L CA 1.963 56.855 54.840 0.085 0.000 0.755 159 L CB -1.330 40.800 42.059 0.118 0.000 0.889 159 L HN 0.374 nan 8.230 nan 0.000 0.432 160 W N -0.272 121.047 121.300 0.033 0.000 2.318 160 W HA -0.296 4.364 4.660 0.000 0.000 0.313 160 W C 2.277 178.959 176.519 0.271 0.000 1.221 160 W CA 1.851 59.261 57.345 0.108 0.000 1.266 160 W CB -0.877 28.624 29.460 0.068 0.000 1.150 160 W HN 0.203 nan 8.180 nan 0.000 0.496 161 F N 0.485 120.317 119.950 -0.195 0.000 2.134 161 F HA -0.166 4.361 4.527 0.000 0.000 0.299 161 F C 2.407 178.120 175.800 -0.144 0.000 1.097 161 F CA 1.356 59.162 58.000 -0.324 0.000 1.264 161 F CB -1.379 37.604 39.000 -0.028 0.000 1.001 161 F HN -0.103 nan 8.300 nan 0.000 0.479 162 I N -0.226 120.428 120.570 0.141 0.000 2.113 162 I HA -0.301 3.869 4.170 0.000 0.000 0.238 162 I C 2.317 178.449 176.117 0.026 0.000 1.070 162 I CA 1.519 62.846 61.300 0.044 0.000 1.332 162 I CB -0.632 37.329 38.000 -0.066 0.000 1.044 162 I HN 0.128 nan 8.210 nan 0.000 0.402 163 E N 0.714 120.948 120.200 0.056 0.000 2.070 163 E HA -0.208 4.143 4.350 0.000 0.000 0.197 163 E C 2.255 178.881 176.600 0.044 0.000 1.004 163 E CA 1.737 58.180 56.400 0.072 0.000 0.805 163 E CB -0.131 29.648 29.700 0.130 0.000 0.744 163 E HN 0.358 nan 8.360 nan 0.000 0.451 164 S N 0.880 116.582 115.700 0.003 0.000 2.465 164 S HA -0.083 4.388 4.470 0.000 0.000 0.241 164 S C 1.376 175.929 174.600 -0.078 0.000 1.000 164 S CA 0.575 58.744 58.200 -0.051 0.000 0.964 164 S CB -0.115 62.950 63.200 -0.225 0.000 0.763 164 S HN 0.255 nan 8.310 nan 0.000 0.512 165 N N 0.645 119.298 118.700 -0.078 0.000 2.373 165 N HA 0.192 4.932 4.740 0.000 0.000 0.181 165 N C 0.039 175.535 175.510 -0.024 0.000 1.082 165 N CA 0.200 53.205 53.050 -0.074 0.000 0.885 165 N CB 0.254 38.686 38.487 -0.092 0.000 0.977 165 N HN 0.395 nan 8.380 nan 0.000 0.462 166 I N 3.034 123.605 120.570 0.000 0.000 2.436 166 I HA -0.008 4.162 4.170 0.000 0.000 0.289 166 I C 0.981 177.108 176.117 0.018 0.000 1.083 166 I CA -0.251 61.060 61.300 0.019 0.000 1.372 166 I CB 0.464 38.484 38.000 0.034 0.000 1.408 166 I HN 0.088 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.209 120.200 0.016 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.409 56.400 0.015 0.000 0.976 167 E CB 0.000 29.707 29.700 0.011 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440