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 1oxk_1_C DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD XXXXDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKXXXXXX DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.751 174.600 0.252 0.000 1.055 2 S CA 0.000 58.284 58.200 0.141 0.000 1.107 2 S CB 0.000 63.264 63.200 0.107 0.000 0.593 3 T N 0.995 115.615 114.554 0.110 0.000 2.652 3 T HA 0.528 4.878 4.350 -0.001 0.000 0.319 3 T C 0.941 175.324 174.700 -0.528 0.000 1.029 3 T CA -0.326 61.749 62.100 -0.040 0.000 0.990 3 T CB 0.035 68.786 68.868 -0.196 0.000 1.098 3 T HN 0.993 nan 8.240 nan 0.000 0.520 4 I N 2.032 121.814 120.570 -1.313 0.000 2.710 4 I HA 0.166 4.336 4.170 -0.001 0.000 0.286 4 I C -2.139 173.586 176.117 -0.655 0.000 1.181 4 I CA -2.118 58.195 61.300 -1.646 0.000 1.430 4 I CB 0.749 37.759 38.000 -1.651 0.000 1.367 4 I HN 0.438 nan 8.210 nan 0.000 0.577 5 P HA 0.043 nan 4.420 nan 0.000 0.272 5 P C 0.072 177.261 177.300 -0.185 0.000 1.223 5 P CA -0.150 62.824 63.100 -0.209 0.000 0.784 5 P CB 1.037 32.669 31.700 -0.114 0.000 0.923 6 S N 0.938 116.563 115.700 -0.124 0.000 2.357 6 S HA -0.071 4.399 4.470 -0.001 0.000 0.221 6 S C 0.387 174.952 174.600 -0.057 0.000 1.031 6 S CA 0.901 59.046 58.200 -0.092 0.000 0.982 6 S CB -0.358 62.802 63.200 -0.066 0.000 0.853 6 S HN 0.466 nan 8.310 nan 0.000 0.458 7 E N 0.389 120.565 120.200 -0.040 0.000 2.283 7 E HA 0.249 4.598 4.350 -0.001 0.000 0.278 7 E C 0.756 177.337 176.600 -0.032 0.000 1.027 7 E CA -0.199 56.193 56.400 -0.014 0.000 0.843 7 E CB 1.091 30.798 29.700 0.012 0.000 1.062 7 E HN 0.345 nan 8.360 nan 0.000 0.401 8 I N 2.317 122.876 120.570 -0.018 0.000 2.226 8 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 8 I C 0.817 176.870 176.117 -0.107 0.000 1.100 8 I CA 1.164 62.445 61.300 -0.032 0.000 1.374 8 I CB 0.058 38.058 38.000 -0.000 0.000 1.057 8 I HN 0.411 nan 8.210 nan 0.000 0.413 9 I N 0.902 121.371 120.570 -0.169 0.000 2.433 9 I HA 0.147 4.317 4.170 -0.001 0.000 0.292 9 I C -0.177 175.722 176.117 -0.363 0.000 1.001 9 I CA -0.612 60.441 61.300 -0.411 0.000 1.119 9 I CB 1.369 38.868 38.000 -0.835 0.000 1.289 9 I HN 0.023 nan 8.210 nan 0.000 0.438 10 N N 5.739 124.244 118.700 -0.324 0.000 2.555 10 N HA 0.070 4.809 4.740 -0.001 0.000 0.244 10 N C 0.395 175.760 175.510 -0.241 0.000 1.114 10 N CA -0.102 52.832 53.050 -0.193 0.000 0.963 10 N CB 0.312 38.728 38.487 -0.119 0.000 1.276 10 N HN 0.528 nan 8.380 nan 0.000 0.510 11 W N 1.863 123.118 121.300 -0.074 0.000 2.392 11 W HA -0.102 4.558 4.660 -0.001 0.000 0.279 11 W C 2.043 178.521 176.519 -0.068 0.000 1.225 11 W CA 0.682 57.971 57.345 -0.093 0.000 1.233 11 W CB -0.159 29.242 29.460 -0.098 0.000 1.122 11 W HN 0.399 nan 8.180 nan 0.000 0.561 12 T N 0.687 115.314 114.554 0.123 0.000 2.788 12 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 12 T C 1.686 176.404 174.700 0.030 0.000 1.044 12 T CA 1.486 63.630 62.100 0.073 0.000 1.139 12 T CB -0.291 68.604 68.868 0.045 0.000 0.867 12 T HN 0.102 nan 8.240 nan 0.000 0.454 13 I N 0.190 120.747 120.570 -0.021 0.000 2.235 13 I HA -0.052 4.117 4.170 -0.001 0.000 0.241 13 I C 2.249 178.334 176.117 -0.055 0.000 1.085 13 I CA 0.709 61.981 61.300 -0.047 0.000 1.378 13 I CB -0.264 37.684 38.000 -0.086 0.000 1.076 13 I HN 0.154 nan 8.210 nan 0.000 0.415 14 L N 1.229 122.379 121.223 -0.122 0.000 2.141 14 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 14 L C 1.995 178.872 176.870 0.011 0.000 1.094 14 L CA 1.764 56.522 54.840 -0.137 0.000 0.763 14 L CB -0.973 40.853 42.059 -0.388 0.000 0.908 14 L HN 0.187 nan 8.230 nan 0.000 0.437 15 N N -0.193 118.562 118.700 0.092 0.000 2.272 15 N HA -0.170 4.569 4.740 -0.001 0.000 0.185 15 N C 1.715 177.285 175.510 0.100 0.000 1.014 15 N CA 0.928 54.059 53.050 0.136 0.000 0.870 15 N CB -0.122 38.453 38.487 0.147 0.000 0.975 15 N HN 0.421 nan 8.380 nan 0.000 0.433 16 E N 0.564 120.807 120.200 0.071 0.000 2.072 16 E HA -0.042 4.308 4.350 -0.001 0.000 0.191 16 E C 2.092 178.754 176.600 0.103 0.000 0.985 16 E CA 0.471 56.912 56.400 0.069 0.000 0.801 16 E CB -0.078 29.650 29.700 0.046 0.000 0.750 16 E HN 0.433 nan 8.360 nan 0.000 0.452 17 I N 0.578 121.217 120.570 0.115 0.000 2.286 17 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 17 I C 2.378 178.650 176.117 0.259 0.000 1.104 17 I CA 0.717 62.140 61.300 0.205 0.000 1.397 17 I CB -0.163 37.913 38.000 0.127 0.000 1.072 17 I HN 0.028 nan 8.210 nan 0.000 0.417 18 I N 0.645 121.334 120.570 0.197 0.000 2.286 18 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 18 I C 2.673 178.913 176.117 0.204 0.000 1.115 18 I CA 1.526 62.966 61.300 0.233 0.000 1.392 18 I CB -0.333 37.803 38.000 0.227 0.000 1.065 18 I HN 0.297 nan 8.210 nan 0.000 0.418 19 S N 0.655 116.446 115.700 0.152 0.000 2.493 19 S HA -0.158 4.312 4.470 -0.001 0.000 0.243 19 S C 1.751 176.412 174.600 0.102 0.000 0.991 19 S CA 1.015 59.282 58.200 0.111 0.000 0.957 19 S CB -0.453 62.794 63.200 0.079 0.000 0.756 19 S HN 0.462 nan 8.310 nan 0.000 0.521 20 M N 1.079 120.761 119.600 0.138 0.000 2.495 20 M HA 0.231 4.711 4.480 -0.001 0.000 0.237 20 M C -0.130 176.239 176.300 0.115 0.000 1.131 20 M CA -0.078 55.261 55.300 0.066 0.000 1.032 20 M CB -0.034 32.543 32.600 -0.038 0.000 1.513 20 M HN 0.174 nan 8.290 nan 0.000 0.488 27 F N 3.144 123.113 119.950 0.032 0.000 2.051 27 F HA -0.191 4.336 4.527 -0.001 0.000 0.296 27 F C 2.449 178.261 175.800 0.020 0.000 1.122 27 F CA 2.925 60.941 58.000 0.026 0.000 1.201 27 F CB -0.605 38.416 39.000 0.036 0.000 0.978 27 F HN 0.019 nan 8.300 nan 0.000 0.472 28 S N 0.234 115.722 115.700 -0.354 0.000 2.368 28 S HA -0.272 4.197 4.470 -0.001 0.000 0.225 28 S C 2.267 176.637 174.600 -0.383 0.000 1.030 28 S CA 1.454 59.411 58.200 -0.404 0.000 0.999 28 S CB -0.954 62.279 63.200 0.056 0.000 0.844 28 S HN 0.561 nan 8.310 nan 0.000 0.459 29 K N 1.360 121.542 120.400 -0.363 0.000 2.063 29 K HA -0.083 4.236 4.320 -0.001 0.000 0.208 29 K C 2.330 178.747 176.600 -0.304 0.000 1.048 29 K CA 1.476 57.462 56.287 -0.502 0.000 0.928 29 K CB -1.086 31.157 32.500 -0.428 0.000 0.713 29 K HN 0.519 nan 8.250 nan 0.000 0.442 30 G N 1.616 110.276 108.800 -0.233 0.000 2.440 30 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 30 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 30 G C 1.445 176.236 174.900 -0.181 0.000 1.154 30 G CA 0.729 45.733 45.100 -0.160 0.000 0.767 30 G HN 0.280 nan 8.290 nan 0.000 0.552 31 L N 0.640 121.670 121.223 -0.322 0.000 2.046 31 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 31 L C 2.611 179.399 176.870 -0.136 0.000 1.077 31 L CA 1.138 55.814 54.840 -0.274 0.000 0.747 31 L CB -0.233 41.530 42.059 -0.494 0.000 0.896 31 L HN 0.098 nan 8.230 nan 0.000 0.432 32 I N -0.615 119.857 120.570 -0.163 0.000 2.286 32 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 32 I C 2.498 178.638 176.117 0.038 0.000 1.115 32 I CA 1.506 62.776 61.300 -0.050 0.000 1.392 32 I CB -0.776 37.146 38.000 -0.131 0.000 1.065 32 I HN 0.278 nan 8.210 nan 0.000 0.418 33 I N 0.197 120.742 120.570 -0.041 0.000 2.315 33 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 33 I C 2.673 178.797 176.117 0.012 0.000 1.117 33 I CA 1.046 62.339 61.300 -0.012 0.000 1.404 33 I CB -0.332 37.642 38.000 -0.043 0.000 1.071 33 I HN 0.299 nan 8.210 nan 0.000 0.419 34 Q N 0.603 120.405 119.800 0.003 0.000 2.096 34 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 34 Q C 2.277 178.292 176.000 0.024 0.000 0.982 34 Q CA 2.046 57.855 55.803 0.009 0.000 0.850 34 Q CB -0.186 28.557 28.738 0.008 0.000 0.901 34 Q HN 0.479 nan 8.270 nan 0.000 0.422 35 F N 0.776 120.693 119.950 -0.054 0.000 2.134 35 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 35 F C 1.763 177.569 175.800 0.010 0.000 1.097 35 F CA 1.320 59.290 58.000 -0.050 0.000 1.264 35 F CB -0.178 38.794 39.000 -0.048 0.000 1.001 35 F HN 0.061 nan 8.300 nan 0.000 0.479 36 I N 0.246 120.824 120.570 0.013 0.000 2.226 36 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 36 I C 1.988 178.072 176.117 -0.055 0.000 1.100 36 I CA 1.561 62.922 61.300 0.101 0.000 1.374 36 I CB -0.585 37.527 38.000 0.188 0.000 1.057 36 I HN 0.093 nan 8.210 nan 0.000 0.413 37 D N 0.267 120.622 120.400 -0.075 0.000 2.117 37 D HA -0.235 4.405 4.640 -0.001 0.000 0.197 37 D C 2.047 178.233 176.300 -0.189 0.000 0.987 37 D CA 1.086 55.033 54.000 -0.087 0.000 0.829 37 D CB -0.342 40.431 40.800 -0.046 0.000 0.961 37 D HN 0.388 nan 8.370 nan 0.000 0.460 38 Q N 0.232 119.880 119.800 -0.254 0.000 2.084 38 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 38 Q C 2.021 177.713 176.000 -0.514 0.000 0.978 38 Q CA 1.517 57.155 55.803 -0.274 0.000 0.844 38 Q CB -0.026 28.583 28.738 -0.215 0.000 0.898 38 Q HN 0.210 nan 8.270 nan 0.000 0.426 39 A N 0.633 122.894 122.820 -0.931 0.000 1.902 39 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 39 A C 1.942 178.771 177.584 -1.258 0.000 1.181 39 A CA 1.575 52.771 52.037 -1.401 0.000 0.623 39 A CB -0.571 17.235 19.000 -1.989 0.000 0.818 39 A HN 0.516 nan 8.150 nan 0.000 0.443 40 Q N -0.921 118.457 119.800 -0.703 0.000 2.096 40 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 40 Q C 2.187 178.058 176.000 -0.215 0.000 0.982 40 Q CA 2.017 57.648 55.803 -0.287 0.000 0.850 40 Q CB -0.489 28.220 28.738 -0.048 0.000 0.901 40 Q HN 0.656 nan 8.270 nan 0.000 0.422 41 T N 0.285 114.706 114.554 -0.221 0.000 2.777 41 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 41 T C 1.944 176.564 174.700 -0.134 0.000 1.040 41 T CA 1.653 63.674 62.100 -0.133 0.000 1.141 41 T CB -0.322 68.484 68.868 -0.103 0.000 0.868 41 T HN 0.326 nan 8.240 nan 0.000 0.444 42 T N 1.803 116.220 114.554 -0.228 0.000 2.777 42 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 42 T C 1.552 176.225 174.700 -0.045 0.000 1.040 42 T CA 0.906 62.915 62.100 -0.152 0.000 1.141 42 T CB -0.383 68.366 68.868 -0.198 0.000 0.868 42 T HN 0.233 nan 8.240 nan 0.000 0.444 43 F N 1.767 121.638 119.950 -0.133 0.000 2.146 43 F HA 0.134 4.661 4.527 -0.001 0.000 0.298 43 F C 2.667 178.422 175.800 -0.075 0.000 1.096 43 F CA 0.050 57.981 58.000 -0.116 0.000 1.275 43 F CB -1.439 37.468 39.000 -0.155 0.000 1.008 43 F HN 0.145 nan 8.300 nan 0.000 0.480 44 A N -0.234 122.656 122.820 0.117 0.000 1.902 44 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 44 A C 2.165 179.765 177.584 0.027 0.000 1.181 44 A CA 1.647 53.717 52.037 0.055 0.000 0.623 44 A CB -0.878 18.136 19.000 0.023 0.000 0.818 44 A HN 0.446 nan 8.150 nan 0.000 0.443 45 Q N -0.919 118.885 119.800 0.008 0.000 2.084 45 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 45 Q C 2.202 178.207 176.000 0.008 0.000 0.978 45 Q CA 1.787 57.585 55.803 -0.008 0.000 0.844 45 Q CB -0.308 28.409 28.738 -0.035 0.000 0.898 45 Q HN 0.718 nan 8.270 nan 0.000 0.426 46 M N -0.094 119.527 119.600 0.036 0.000 2.117 46 M HA -0.217 4.263 4.480 -0.001 0.000 0.262 46 M C 2.281 178.590 176.300 0.015 0.000 1.065 46 M CA 1.348 56.667 55.300 0.032 0.000 1.114 46 M CB -0.146 32.493 32.600 0.065 0.000 1.361 46 M HN 0.119 nan 8.290 nan 0.000 0.408 47 Q N 0.742 120.555 119.800 0.021 0.000 2.084 47 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 47 Q C 2.000 178.001 176.000 0.000 0.000 0.978 47 Q CA 1.757 57.563 55.803 0.005 0.000 0.844 47 Q CB -0.268 28.476 28.738 0.011 0.000 0.898 47 Q HN 0.292 nan 8.270 nan 0.000 0.426 48 R N -0.633 119.868 120.500 0.002 0.000 2.083 48 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 48 R C 2.092 178.387 176.300 -0.008 0.000 1.137 48 R CA 1.670 57.767 56.100 -0.004 0.000 0.951 48 R CB -0.081 30.214 30.300 -0.008 0.000 0.851 48 R HN 0.367 nan 8.270 nan 0.000 0.434 49 Q N 0.483 120.279 119.800 -0.008 0.000 2.084 49 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 49 Q C 2.291 178.285 176.000 -0.009 0.000 0.978 49 Q CA 1.231 57.028 55.803 -0.011 0.000 0.844 49 Q CB -0.220 28.511 28.738 -0.011 0.000 0.898 49 Q HN 0.409 nan 8.270 nan 0.000 0.426 50 L N 0.717 121.935 121.223 -0.009 0.000 2.083 50 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 50 L C 1.637 178.502 176.870 -0.009 0.000 1.083 50 L CA 1.133 55.967 54.840 -0.010 0.000 0.752 50 L CB -0.228 41.821 42.059 -0.016 0.000 0.899 50 L HN 0.100 nan 8.230 nan 0.000 0.433 51 D N -0.988 119.407 120.400 -0.008 0.000 2.333 51 D HA 0.027 4.667 4.640 -0.001 0.000 0.208 51 D C 1.366 177.662 176.300 -0.007 0.000 0.984 51 D CA 0.993 54.989 54.000 -0.007 0.000 0.873 51 D CB 0.435 41.231 40.800 -0.005 0.000 0.935 51 D HN 0.349 nan 8.370 nan 0.000 0.521 52 G N 0.155 108.951 108.800 -0.008 0.000 2.887 52 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.210 52 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.210 52 G C 1.045 175.940 174.900 -0.009 0.000 1.964 52 G CA -0.122 44.973 45.100 -0.008 0.000 0.738 52 G HN 0.033 nan 8.290 nan 0.000 0.790 53 E N 0.262 120.456 120.200 -0.011 0.000 2.160 53 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 53 E C 0.170 176.764 176.600 -0.011 0.000 0.991 53 E CA 0.892 57.285 56.400 -0.012 0.000 0.810 53 E CB -0.136 29.555 29.700 -0.015 0.000 0.742 53 E HN 0.357 nan 8.360 nan 0.000 0.466 54 K N 0.712 121.106 120.400 -0.010 0.000 3.096 54 K HA -0.191 4.128 4.320 -0.001 0.000 0.266 54 K C -0.530 176.064 176.600 -0.010 0.000 1.043 54 K CA 0.460 56.743 56.287 -0.007 0.000 0.758 54 K CB -1.595 30.904 32.500 -0.002 0.000 1.260 54 K HN 0.101 nan 8.250 nan 0.000 0.481 55 N N 1.523 120.214 118.700 -0.015 0.000 2.437 55 N HA 0.151 4.890 4.740 -0.001 0.000 0.243 55 N C 0.855 176.350 175.510 -0.024 0.000 1.041 55 N CA -0.139 52.898 53.050 -0.021 0.000 0.940 55 N CB 0.645 39.118 38.487 -0.023 0.000 1.133 55 N HN 0.222 nan 8.380 nan 0.000 0.506 56 L N 1.967 123.173 121.223 -0.029 0.000 2.131 56 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 56 L C 2.001 178.846 176.870 -0.042 0.000 1.092 56 L CA 1.010 55.827 54.840 -0.038 0.000 0.759 56 L CB -0.270 41.752 42.059 -0.062 0.000 0.903 56 L HN 0.484 nan 8.230 nan 0.000 0.435 57 T N -1.099 113.430 114.554 -0.042 0.000 2.857 57 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 57 T C 1.773 176.454 174.700 -0.032 0.000 1.048 57 T CA 1.317 63.392 62.100 -0.042 0.000 1.139 57 T CB 0.078 68.920 68.868 -0.043 0.000 0.874 57 T HN 0.233 nan 8.240 nan 0.000 0.455 58 E N 0.865 121.048 120.200 -0.029 0.000 2.107 58 E HA 0.030 4.380 4.350 -0.001 0.000 0.191 58 E C 2.021 178.614 176.600 -0.012 0.000 0.982 58 E CA 0.874 57.259 56.400 -0.025 0.000 0.809 58 E CB -0.460 29.223 29.700 -0.028 0.000 0.756 58 E HN 0.444 nan 8.360 nan 0.000 0.459 59 L N 0.695 121.911 121.223 -0.011 0.000 2.046 59 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 59 L C 2.301 179.177 176.870 0.009 0.000 1.077 59 L CA 1.561 56.399 54.840 -0.002 0.000 0.747 59 L CB -0.547 41.505 42.059 -0.011 0.000 0.896 59 L HN 0.234 nan 8.230 nan 0.000 0.432 60 D N 0.289 120.689 120.400 -0.001 0.000 2.092 60 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 60 D C 1.869 178.199 176.300 0.050 0.000 0.994 60 D CA 1.445 55.451 54.000 0.010 0.000 0.828 60 D CB -0.091 40.700 40.800 -0.015 0.000 0.963 60 D HN 0.180 nan 8.370 nan 0.000 0.450 61 N N -0.041 118.679 118.700 0.034 0.000 2.149 61 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 61 N C 2.063 177.653 175.510 0.133 0.000 1.019 61 N CA 0.574 53.662 53.050 0.062 0.000 0.857 61 N CB -0.398 38.092 38.487 0.006 0.000 0.997 61 N HN 0.331 nan 8.380 nan 0.000 0.426 62 L N 0.037 121.314 121.223 0.089 0.000 2.109 62 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 62 L C 2.438 179.406 176.870 0.163 0.000 1.086 62 L CA 1.035 55.944 54.840 0.114 0.000 0.760 62 L CB -0.729 41.364 42.059 0.056 0.000 0.910 62 L HN 0.182 nan 8.230 nan 0.000 0.437 63 G N -0.916 107.954 108.800 0.118 0.000 2.440 63 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.218 63 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.218 63 G C 1.354 176.320 174.900 0.110 0.000 1.154 63 G CA 1.206 46.364 45.100 0.097 0.000 0.767 63 G HN 0.455 nan 8.290 nan 0.000 0.552 64 H N -0.388 118.723 119.070 0.069 0.000 2.319 64 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 64 H C 2.080 177.466 175.328 0.098 0.000 1.092 64 H CA 1.955 58.043 56.048 0.068 0.000 1.302 64 H CB -0.431 29.372 29.762 0.068 0.000 1.373 64 H HN 0.277 nan 8.280 nan 0.000 0.497 65 F N 0.054 119.993 119.950 -0.019 0.000 2.102 65 F HA -0.131 4.396 4.527 -0.001 0.000 0.298 65 F C 2.164 177.906 175.800 -0.097 0.000 1.105 65 F CA 1.380 59.338 58.000 -0.070 0.000 1.239 65 F CB -0.558 38.447 39.000 0.010 0.000 0.991 65 F HN 0.311 nan 8.300 nan 0.000 0.474 66 L N 0.746 121.874 121.223 -0.160 0.000 2.240 66 L HA -0.044 4.295 4.340 -0.001 0.000 0.211 66 L C 2.346 179.149 176.870 -0.111 0.000 1.106 66 L CA 1.510 56.226 54.840 -0.207 0.000 0.793 66 L CB -0.988 41.017 42.059 -0.090 0.000 0.927 66 L HN 0.170 nan 8.230 nan 0.000 0.446 67 K N -0.755 119.588 120.400 -0.096 0.000 2.063 67 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 67 K C 1.951 178.471 176.600 -0.134 0.000 1.048 67 K CA 1.509 57.749 56.287 -0.078 0.000 0.928 67 K CB -0.534 31.922 32.500 -0.074 0.000 0.713 67 K HN 0.460 nan 8.250 nan 0.000 0.442 68 G N -0.358 108.299 108.800 -0.238 0.000 2.408 68 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 68 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 68 G C 1.543 176.334 174.900 -0.182 0.000 1.150 68 G CA 0.828 45.790 45.100 -0.229 0.000 0.776 68 G HN 0.302 nan 8.290 nan 0.000 0.542 69 S N 0.578 116.157 115.700 -0.202 0.000 2.357 69 S HA -0.106 4.364 4.470 -0.001 0.000 0.221 69 S C 2.867 177.360 174.600 -0.178 0.000 1.031 69 S CA 1.659 59.782 58.200 -0.127 0.000 0.982 69 S CB -0.307 62.880 63.200 -0.023 0.000 0.853 69 S HN 0.609 nan 8.310 nan 0.000 0.458 70 S N 2.189 117.814 115.700 -0.125 0.000 2.356 70 S HA -0.014 4.455 4.470 -0.001 0.000 0.223 70 S C 2.091 176.555 174.600 -0.227 0.000 1.032 70 S CA 1.083 59.112 58.200 -0.286 0.000 1.005 70 S CB -0.825 62.361 63.200 -0.023 0.000 0.867 70 S HN 0.517 nan 8.310 nan 0.000 0.449 71 A N 2.255 124.997 122.820 -0.130 0.000 1.902 71 A HA 0.260 4.580 4.320 -0.001 0.000 0.217 71 A C 2.520 180.029 177.584 -0.124 0.000 1.181 71 A CA 1.823 53.799 52.037 -0.102 0.000 0.623 71 A CB -1.458 17.505 19.000 -0.063 0.000 0.818 71 A HN 0.892 nan 8.150 nan 0.000 0.443 72 A N -0.687 122.052 122.820 -0.134 0.000 2.015 72 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 72 A C 1.948 179.445 177.584 -0.146 0.000 1.163 72 A CA 1.304 53.272 52.037 -0.114 0.000 0.646 72 A CB -0.418 18.525 19.000 -0.095 0.000 0.806 72 A HN 0.469 nan 8.150 nan 0.000 0.448 73 L N -1.635 119.450 121.223 -0.230 0.000 2.567 73 L HA 0.215 4.554 4.340 -0.001 0.000 0.225 73 L C 1.656 178.352 176.870 -0.290 0.000 1.119 73 L CA 0.528 55.203 54.840 -0.275 0.000 0.871 73 L CB -0.028 41.782 42.059 -0.416 0.000 1.036 73 L HN 0.558 nan 8.230 nan 0.000 0.459 74 G N 0.652 109.304 108.800 -0.246 0.000 2.143 74 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.249 74 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.249 74 G C 0.328 175.075 174.900 -0.256 0.000 0.981 74 G CA -0.234 44.723 45.100 -0.240 0.000 0.665 74 G HN 0.257 nan 8.290 nan 0.000 0.528 75 L N 1.459 122.524 121.223 -0.265 0.000 2.376 75 L HA 0.190 4.530 4.340 -0.001 0.000 0.250 75 L C 2.117 178.938 176.870 -0.082 0.000 1.335 75 L CA 0.405 55.128 54.840 -0.195 0.000 1.214 75 L CB -0.098 41.814 42.059 -0.246 0.000 1.395 75 L HN 0.594 nan 8.230 nan 0.000 0.424 76 Q N 0.241 120.002 119.800 -0.065 0.000 2.369 76 Q HA -0.109 4.231 4.340 -0.001 0.000 0.206 76 Q C 1.698 177.748 176.000 0.082 0.000 0.963 76 Q CA 0.679 56.483 55.803 0.002 0.000 0.894 76 Q CB 0.043 28.768 28.738 -0.021 0.000 0.965 76 Q HN 0.542 nan 8.270 nan 0.000 0.475 77 R N 0.644 121.187 120.500 0.071 0.000 2.073 77 R HA 0.067 4.406 4.340 -0.001 0.000 0.229 77 R C 2.273 178.722 176.300 0.249 0.000 1.120 77 R CA 1.317 57.500 56.100 0.138 0.000 0.967 77 R CB -0.202 30.145 30.300 0.078 0.000 0.862 77 R HN 0.268 nan 8.270 nan 0.000 0.436 78 I N 0.803 121.499 120.570 0.209 0.000 2.208 78 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 78 I C 2.593 178.847 176.117 0.228 0.000 1.097 78 I CA 1.340 62.796 61.300 0.260 0.000 1.363 78 I CB -0.412 37.766 38.000 0.297 0.000 1.051 78 I HN 0.208 nan 8.210 nan 0.000 0.413 79 A N 0.028 122.948 122.820 0.166 0.000 1.902 79 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 79 A C 2.106 179.795 177.584 0.175 0.000 1.181 79 A CA 1.611 53.723 52.037 0.125 0.000 0.623 79 A CB -1.185 17.856 19.000 0.068 0.000 0.818 79 A HN 0.668 nan 8.150 nan 0.000 0.443 80 W N 0.558 121.894 121.300 0.060 0.000 2.355 80 W HA -0.168 4.491 4.660 -0.000 0.000 0.309 80 W C 1.990 178.582 176.519 0.123 0.000 1.206 80 W CA 2.286 59.677 57.345 0.077 0.000 1.284 80 W CB -0.318 29.181 29.460 0.065 0.000 1.145 80 W HN 0.098 nan 8.180 nan 0.000 0.502 81 V N 0.241 120.375 119.914 0.367 0.000 2.343 81 V HA -0.371 3.748 4.120 -0.001 0.000 0.247 81 V C 2.360 178.464 176.094 0.016 0.000 1.051 81 V CA 1.893 64.315 62.300 0.203 0.000 1.036 81 V CB -1.391 30.635 31.823 0.338 0.000 0.654 81 V HN 0.370 nan 8.190 nan 0.000 0.451 82 C N 0.044 119.387 119.300 0.070 0.000 2.401 82 C HA -0.217 4.242 4.460 -0.001 0.000 0.276 82 C C 2.802 177.773 174.990 -0.033 0.000 1.233 82 C CA 1.668 60.706 59.018 0.034 0.000 1.753 82 C CB -0.913 26.864 27.740 0.063 0.000 2.029 82 C HN 0.750 nan 8.230 nan 0.000 0.478 83 E N 0.388 120.540 120.200 -0.079 0.000 2.152 83 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 83 E C 2.399 178.891 176.600 -0.180 0.000 0.983 83 E CA 0.879 57.210 56.400 -0.114 0.000 0.818 83 E CB -0.040 29.583 29.700 -0.128 0.000 0.758 83 E HN 0.439 nan 8.360 nan 0.000 0.467 84 R N 0.474 120.793 120.500 -0.301 0.000 2.073 84 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 84 R C 2.475 178.696 176.300 -0.132 0.000 1.134 84 R CA 1.298 57.249 56.100 -0.249 0.000 0.952 84 R CB -0.823 29.336 30.300 -0.235 0.000 0.850 84 R HN 0.365 nan 8.270 nan 0.000 0.433 85 I N 1.518 122.003 120.570 -0.141 0.000 2.151 85 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 85 I C 2.632 178.714 176.117 -0.059 0.000 1.080 85 I CA 1.553 62.787 61.300 -0.111 0.000 1.339 85 I CB -0.332 37.617 38.000 -0.085 0.000 1.039 85 I HN 0.257 nan 8.210 nan 0.000 0.409 86 Q N 0.275 120.050 119.800 -0.042 0.000 2.096 86 Q HA -0.245 4.095 4.340 -0.001 0.000 0.204 86 Q C 1.961 177.941 176.000 -0.033 0.000 0.982 86 Q CA 2.000 57.790 55.803 -0.021 0.000 0.850 86 Q CB -0.279 28.460 28.738 0.002 0.000 0.901 86 Q HN 0.560 nan 8.270 nan 0.000 0.422 87 N N 0.220 118.896 118.700 -0.040 0.000 2.188 87 N HA -0.099 4.641 4.740 -0.001 0.000 0.184 87 N C 1.678 177.181 175.510 -0.011 0.000 1.018 87 N CA 0.752 53.786 53.050 -0.027 0.000 0.858 87 N CB -0.020 38.453 38.487 -0.024 0.000 0.989 87 N HN 0.111 nan 8.380 nan 0.000 0.426 88 L N -0.306 120.923 121.223 0.009 0.000 2.046 88 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 88 L C 2.361 179.222 176.870 -0.015 0.000 1.077 88 L CA 1.301 56.186 54.840 0.075 0.000 0.747 88 L CB -0.740 41.360 42.059 0.068 0.000 0.896 88 L HN 0.290 nan 8.230 nan 0.000 0.432 89 G N -0.635 108.137 108.800 -0.046 0.000 2.509 89 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 89 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 89 G C 1.640 176.458 174.900 -0.136 0.000 1.124 89 G CA 0.164 45.215 45.100 -0.081 0.000 0.776 89 G HN 0.312 nan 8.290 nan 0.000 0.547 90 R N -0.259 120.163 120.500 -0.129 0.000 2.334 90 R HA 0.212 4.551 4.340 -0.001 0.000 0.216 90 R C 0.518 176.692 176.300 -0.210 0.000 0.905 90 R CA -0.101 55.918 56.100 -0.136 0.000 1.064 90 R CB 0.137 30.390 30.300 -0.077 0.000 1.046 90 R HN 0.165 nan 8.270 nan 0.000 0.508 91 K N -0.218 119.974 120.400 -0.347 0.000 3.129 91 K HA -0.185 4.135 4.320 -0.001 0.000 0.273 91 K C 0.405 176.947 176.600 -0.097 0.000 1.123 91 K CA 0.563 56.515 56.287 -0.559 0.000 0.800 91 K CB -0.712 31.324 32.500 -0.773 0.000 1.238 91 K HN 0.164 nan 8.250 nan 0.000 0.492 92 M N -0.027 119.564 119.600 -0.015 0.000 2.509 92 M HA 0.115 4.595 4.480 -0.001 0.000 0.250 92 M C 0.260 176.615 176.300 0.091 0.000 1.132 92 M CA 1.105 56.429 55.300 0.040 0.000 1.080 92 M CB -0.103 32.504 32.600 0.012 0.000 1.408 92 M HN 0.155 nan 8.290 nan 0.000 0.484 93 E N 0.133 120.417 120.200 0.140 0.000 2.340 93 E HA 0.273 4.623 4.350 -0.001 0.000 0.273 93 E C -0.250 176.483 176.600 0.222 0.000 0.891 93 E CA -0.342 56.127 56.400 0.116 0.000 0.757 93 E CB 1.636 31.397 29.700 0.102 0.000 1.231 93 E HN 0.290 nan 8.360 nan 0.000 0.439 94 H N 1.118 120.219 119.070 0.051 0.000 2.885 94 H HA 0.355 4.911 4.556 -0.001 0.000 0.237 94 H C -1.062 173.937 175.328 -0.549 0.000 1.229 94 H CA -0.381 55.527 56.048 -0.233 0.000 0.947 94 H CB -0.166 29.369 29.762 -0.379 0.000 2.223 94 H HN 0.234 nan 8.280 nan 0.000 0.628 95 F N 0.935 120.925 119.950 0.066 0.000 2.613 95 F HA 0.561 5.087 4.527 -0.001 0.000 0.310 95 F C -1.235 174.673 175.800 0.179 0.000 1.085 95 F CA -1.231 56.823 58.000 0.090 0.000 0.945 95 F CB 2.464 41.474 39.000 0.017 0.000 1.298 95 F HN 0.065 nan 8.300 nan 0.000 0.455 96 F N 3.330 123.418 119.950 0.229 0.000 2.605 96 F HA 0.659 5.186 4.527 -0.001 0.000 0.320 96 F C -2.815 173.079 175.800 0.157 0.000 1.159 96 F CA -2.244 55.850 58.000 0.157 0.000 0.999 96 F CB 1.751 40.808 39.000 0.095 0.000 1.258 96 F HN 0.169 nan 8.300 nan 0.000 0.464 97 P HA 0.189 nan 4.420 nan 0.000 0.272 97 P C -1.194 176.046 177.300 -0.099 0.000 1.240 97 P CA -0.204 62.757 63.100 -0.232 0.000 0.791 97 P CB 0.483 32.017 31.700 -0.276 0.000 0.978 98 N N -0.148 118.551 118.700 -0.001 0.000 2.379 98 N HA 0.117 4.857 4.740 -0.001 0.000 0.260 98 N C 0.835 176.373 175.510 0.047 0.000 1.254 98 N CA -0.413 52.675 53.050 0.063 0.000 0.958 98 N CB 0.476 38.998 38.487 0.059 0.000 1.208 98 N HN 0.246 nan 8.380 nan 0.000 0.532 99 K N -0.963 119.481 120.400 0.074 0.000 2.057 99 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 99 K C 1.284 177.903 176.600 0.032 0.000 1.049 99 K CA 1.562 57.891 56.287 0.069 0.000 0.931 99 K CB -0.338 32.206 32.500 0.073 0.000 0.714 99 K HN 0.667 nan 8.250 nan 0.000 0.440 100 T N 1.087 115.654 114.554 0.021 0.000 2.708 100 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 100 T C 1.414 176.108 174.700 -0.011 0.000 1.037 100 T CA 1.600 63.703 62.100 0.006 0.000 1.146 100 T CB -0.178 68.693 68.868 0.006 0.000 0.865 100 T HN 0.380 nan 8.240 nan 0.000 0.435 101 E N 0.411 120.599 120.200 -0.020 0.000 2.058 101 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 101 E C 2.099 178.661 176.600 -0.065 0.000 0.997 101 E CA 0.896 57.269 56.400 -0.045 0.000 0.801 101 E CB -0.153 29.514 29.700 -0.056 0.000 0.746 101 E HN 0.195 nan 8.360 nan 0.000 0.450 102 L N 0.322 121.508 121.223 -0.061 0.000 2.072 102 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 102 L C 2.609 179.446 176.870 -0.055 0.000 1.079 102 L CA 1.286 56.078 54.840 -0.079 0.000 0.752 102 L CB -1.140 40.893 42.059 -0.044 0.000 0.906 102 L HN 0.180 nan 8.230 nan 0.000 0.436 103 V N -2.314 117.588 119.914 -0.020 0.000 2.970 103 V HA -0.091 4.028 4.120 -0.001 0.000 0.260 103 V C 1.977 178.055 176.094 -0.027 0.000 1.100 103 V CA 1.360 63.652 62.300 -0.013 0.000 1.122 103 V CB -0.699 31.128 31.823 0.008 0.000 0.721 103 V HN 0.368 nan 8.190 nan 0.000 0.483 104 N N 1.656 120.334 118.700 -0.036 0.000 2.550 104 N HA -0.056 4.683 4.740 -0.001 0.000 0.186 104 N C 1.751 177.229 175.510 -0.053 0.000 1.110 104 N CA 1.629 54.656 53.050 -0.038 0.000 0.912 104 N CB -0.220 38.246 38.487 -0.035 0.000 0.968 104 N HN 0.884 nan 8.380 nan 0.000 0.448 105 T N -2.496 112.014 114.554 -0.074 0.000 3.107 105 T HA 0.194 4.544 4.350 -0.001 0.000 0.249 105 T C 0.878 175.532 174.700 -0.077 0.000 1.096 105 T CA -0.184 61.861 62.100 -0.093 0.000 1.012 105 T CB -0.008 68.769 68.868 -0.151 0.000 0.977 105 T HN -0.025 nan 8.240 nan 0.000 0.527 106 L N 3.142 124.333 121.223 -0.054 0.000 2.499 106 L HA 0.147 4.487 4.340 -0.001 0.000 0.273 106 L C 2.075 178.929 176.870 -0.026 0.000 1.195 106 L CA -0.276 54.542 54.840 -0.035 0.000 0.882 106 L CB 0.679 42.729 42.059 -0.016 0.000 1.133 106 L HN 0.359 nan 8.230 nan 0.000 0.483 107 S N 0.788 116.477 115.700 -0.019 0.000 2.400 107 S HA -0.159 4.311 4.470 -0.001 0.000 0.232 107 S C 0.585 175.185 174.600 0.001 0.000 1.025 107 S CA 1.020 59.215 58.200 -0.008 0.000 0.993 107 S CB -0.055 63.148 63.200 0.004 0.000 0.808 107 S HN 0.745 nan 8.310 nan 0.000 0.478 108 D N 0.291 120.696 120.400 0.008 0.000 2.389 108 D HA 0.346 4.985 4.640 -0.001 0.000 0.256 108 D C 0.208 176.514 176.300 0.010 0.000 1.239 108 D CA -0.453 53.554 54.000 0.011 0.000 0.925 108 D CB 1.293 42.106 40.800 0.022 0.000 1.145 108 D HN 0.151 nan 8.370 nan 0.000 0.542 109 K N 1.281 121.684 120.400 0.004 0.000 2.365 109 K HA -0.089 4.231 4.320 -0.001 0.000 0.199 109 K C 1.625 178.230 176.600 0.008 0.000 1.045 109 K CA 0.946 57.236 56.287 0.004 0.000 0.962 109 K CB 0.265 32.764 32.500 -0.002 0.000 0.759 109 K HN 0.395 nan 8.250 nan 0.000 0.469 110 S N 1.260 116.965 115.700 0.009 0.000 2.400 110 S HA -0.188 4.281 4.470 -0.001 0.000 0.232 110 S C 1.879 176.488 174.600 0.015 0.000 1.025 110 S CA 0.881 59.087 58.200 0.010 0.000 0.993 110 S CB -0.442 62.764 63.200 0.010 0.000 0.808 110 S HN 0.362 nan 8.310 nan 0.000 0.478 111 I N 0.771 121.353 120.570 0.019 0.000 2.761 111 I HA -0.094 4.075 4.170 -0.001 0.000 0.266 111 I C 1.590 177.720 176.117 0.022 0.000 1.239 111 I CA 1.171 62.486 61.300 0.024 0.000 1.451 111 I CB -0.563 37.456 38.000 0.031 0.000 1.096 111 I HN 0.331 nan 8.210 nan 0.000 0.465 112 I N 0.305 120.886 120.570 0.018 0.000 3.427 112 I HA -0.021 4.149 4.170 -0.001 0.000 0.288 112 I C 0.719 176.845 176.117 0.016 0.000 1.249 112 I CA 0.160 61.470 61.300 0.018 0.000 1.421 112 I CB -0.190 37.820 38.000 0.016 0.000 1.086 112 I HN 0.163 nan 8.210 nan 0.000 0.448 113 N N 1.070 119.778 118.700 0.013 0.000 2.454 113 N HA 0.293 5.033 4.740 -0.001 0.000 0.260 113 N C 0.951 176.468 175.510 0.012 0.000 1.218 113 N CA 0.812 53.869 53.050 0.011 0.000 0.904 113 N CB 0.243 38.736 38.487 0.010 0.000 1.065 113 N HN 0.306 nan 8.380 nan 0.000 0.462 114 G N 1.478 110.285 108.800 0.012 0.000 2.137 114 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.237 114 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.237 114 G C -0.076 174.832 174.900 0.014 0.000 1.002 114 G CA 0.378 45.485 45.100 0.012 0.000 0.702 114 G HN 0.691 nan 8.290 nan 0.000 0.515 115 I N -3.287 117.292 120.570 0.015 0.000 2.802 115 I HA 0.656 4.826 4.170 -0.001 0.000 0.298 115 I C -0.614 175.514 176.117 0.018 0.000 1.176 115 I CA -1.668 59.642 61.300 0.017 0.000 1.025 115 I CB 2.050 40.062 38.000 0.020 0.000 1.243 115 I HN -0.026 nan 8.210 nan 0.000 0.424 116 N N 5.076 123.787 118.700 0.019 0.000 2.406 116 N HA 0.288 5.028 4.740 -0.001 0.000 0.251 116 N C 0.743 176.267 175.510 0.024 0.000 1.069 116 N CA -0.625 52.437 53.050 0.020 0.000 0.947 116 N CB 0.915 39.413 38.487 0.018 0.000 1.111 116 N HN 0.839 nan 8.380 nan 0.000 0.497 117 I N -0.748 119.837 120.570 0.025 0.000 2.916 117 I HA 0.048 4.218 4.170 -0.001 0.000 0.267 117 I C -0.131 176.005 176.117 0.032 0.000 1.263 117 I CA 1.036 62.354 61.300 0.030 0.000 1.471 117 I CB 0.045 38.063 38.000 0.031 0.000 1.089 117 I HN 0.205 nan 8.210 nan 0.000 0.468 118 D N 1.052 121.469 120.400 0.028 0.000 2.369 118 D HA -0.026 4.613 4.640 -0.001 0.000 0.211 118 D C 1.752 178.066 176.300 0.023 0.000 1.077 118 D CA 0.286 54.301 54.000 0.026 0.000 0.842 118 D CB 0.322 41.137 40.800 0.024 0.000 0.947 118 D HN 0.494 nan 8.370 nan 0.000 0.509 119 E N 1.062 121.276 120.200 0.024 0.000 2.114 119 E HA -0.202 4.147 4.350 -0.001 0.000 0.199 119 E C 0.522 177.137 176.600 0.025 0.000 1.008 119 E CA 1.376 57.791 56.400 0.024 0.000 0.810 119 E CB 0.216 29.931 29.700 0.026 0.000 0.739 119 E HN 0.007 nan 8.360 nan 0.000 0.456 120 D N 0.637 121.053 120.400 0.026 0.000 2.342 120 D HA 0.038 4.678 4.640 -0.001 0.000 0.221 120 D C -0.624 175.680 176.300 0.006 0.000 1.101 120 D CA 0.029 54.044 54.000 0.025 0.000 0.837 120 D CB -0.102 40.722 40.800 0.040 0.000 0.938 120 D HN 0.159 nan 8.370 nan 0.000 0.508 121 D N 1.595 121.998 120.400 0.006 0.000 2.443 121 D HA 0.092 4.732 4.640 -0.001 0.000 0.239 121 D C 0.670 176.967 176.300 -0.005 0.000 1.136 121 D CA 0.686 54.684 54.000 -0.003 0.000 0.879 121 D CB 1.172 41.976 40.800 0.006 0.000 1.195 121 D HN -0.029 nan 8.370 nan 0.000 0.443 122 E N 0.774 120.965 120.200 -0.015 0.000 2.369 122 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 122 E C -0.290 176.302 176.600 -0.012 0.000 0.909 122 E CA -0.685 55.709 56.400 -0.011 0.000 0.775 122 E CB 2.197 31.888 29.700 -0.016 0.000 1.270 122 E HN 0.560 nan 8.360 nan 0.000 0.445 123 E N 1.175 121.371 120.200 -0.007 0.000 2.339 123 E HA 0.732 5.081 4.350 -0.001 0.000 0.262 123 E C -0.103 176.491 176.600 -0.008 0.000 0.934 123 E CA -0.819 55.576 56.400 -0.007 0.000 0.802 123 E CB 1.818 31.517 29.700 -0.002 0.000 1.275 123 E HN 0.441 nan 8.360 nan 0.000 0.427 124 I N -3.697 116.867 120.570 -0.009 0.000 3.445 124 I HA 0.947 5.117 4.170 -0.001 0.000 0.303 124 I C -0.432 175.681 176.117 -0.006 0.000 1.129 124 I CA -0.951 60.344 61.300 -0.008 0.000 0.989 124 I CB 1.595 39.589 38.000 -0.011 0.000 1.314 124 I HN 0.919 nan 8.210 nan 0.000 0.488 133 E N 2.137 122.354 120.200 0.027 0.000 2.097 133 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 133 E C 0.842 177.518 176.600 0.128 0.000 1.000 133 E CA 1.148 57.587 56.400 0.064 0.000 0.804 133 E CB 0.245 29.997 29.700 0.086 0.000 0.740 133 E HN 0.334 nan 8.360 nan 0.000 0.454 134 N N 0.145 118.918 118.700 0.121 0.000 2.364 134 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 134 N C 1.717 177.304 175.510 0.129 0.000 1.022 134 N CA 0.818 53.972 53.050 0.173 0.000 0.883 134 N CB -0.267 38.268 38.487 0.080 0.000 0.965 134 N HN 0.013 nan 8.380 nan 0.000 0.438 135 S N 0.924 116.649 115.700 0.041 0.000 2.370 135 S HA -0.064 4.405 4.470 -0.001 0.000 0.226 135 S C 1.962 176.531 174.600 -0.050 0.000 1.033 135 S CA 0.782 58.979 58.200 -0.004 0.000 1.011 135 S CB -0.259 62.928 63.200 -0.022 0.000 0.852 135 S HN 0.335 nan 8.310 nan 0.000 0.457 136 I N 0.104 120.591 120.570 -0.139 0.000 2.151 136 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 136 I C 2.062 177.987 176.117 -0.321 0.000 1.080 136 I CA 1.640 62.758 61.300 -0.304 0.000 1.339 136 I CB -0.641 37.031 38.000 -0.547 0.000 1.039 136 I HN 0.281 nan 8.210 nan 0.000 0.409 137 Y N 0.641 120.918 120.300 -0.039 0.000 2.263 137 Y HA -0.082 4.467 4.550 -0.001 0.000 0.292 137 Y C 2.407 178.282 175.900 -0.041 0.000 1.130 137 Y CA 0.868 58.947 58.100 -0.034 0.000 1.179 137 Y CB -0.622 37.820 38.460 -0.030 0.000 0.998 137 Y HN 0.046 nan 8.280 nan 0.000 0.532 138 L N -0.567 120.716 121.223 0.100 0.000 2.046 138 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 138 L C 2.145 179.014 176.870 -0.002 0.000 1.077 138 L CA 1.333 56.195 54.840 0.038 0.000 0.747 138 L CB -0.503 41.571 42.059 0.026 0.000 0.896 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 I N -0.581 119.980 120.570 -0.015 0.000 2.394 139 I HA -0.271 3.899 4.170 -0.001 0.000 0.251 139 I C 2.278 178.379 176.117 -0.028 0.000 1.136 139 I CA 1.121 62.406 61.300 -0.025 0.000 1.425 139 I CB -0.067 37.914 38.000 -0.031 0.000 1.079 139 I HN 0.223 nan 8.210 nan 0.000 0.425 140 L N 0.110 121.316 121.223 -0.029 0.000 2.109 140 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 140 L C 2.427 179.217 176.870 -0.135 0.000 1.086 140 L CA 1.186 56.010 54.840 -0.027 0.000 0.760 140 L CB -0.304 41.767 42.059 0.021 0.000 0.910 140 L HN 0.175 nan 8.230 nan 0.000 0.437 141 I N -0.081 120.426 120.570 -0.104 0.000 2.315 141 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 141 I C 2.789 178.807 176.117 -0.164 0.000 1.117 141 I CA 1.083 62.289 61.300 -0.156 0.000 1.404 141 I CB -0.398 37.557 38.000 -0.074 0.000 1.071 141 I HN 0.191 nan 8.210 nan 0.000 0.419 142 A N 0.719 123.479 122.820 -0.101 0.000 1.908 142 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 142 A C 2.388 179.909 177.584 -0.104 0.000 1.181 142 A CA 2.055 54.041 52.037 -0.085 0.000 0.627 142 A CB -0.555 18.416 19.000 -0.047 0.000 0.818 142 A HN 0.368 nan 8.150 nan 0.000 0.445 143 K N -0.423 119.917 120.400 -0.100 0.000 2.057 143 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 143 K C 2.106 178.605 176.600 -0.168 0.000 1.049 143 K CA 1.209 57.464 56.287 -0.054 0.000 0.931 143 K CB -0.312 32.220 32.500 0.054 0.000 0.714 143 K HN 0.370 nan 8.250 nan 0.000 0.440 144 A N 1.166 123.673 122.820 -0.520 0.000 1.930 144 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 144 A C 1.992 179.380 177.584 -0.326 0.000 1.175 144 A CA 1.076 52.617 52.037 -0.826 0.000 0.627 144 A CB -0.512 17.762 19.000 -1.210 0.000 0.815 144 A HN 0.389 nan 8.150 nan 0.000 0.443 145 L N 0.594 121.663 121.223 -0.257 0.000 2.046 145 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 145 L C 1.804 178.519 176.870 -0.257 0.000 1.077 145 L CA 2.292 56.987 54.840 -0.242 0.000 0.747 145 L CB -0.879 41.073 42.059 -0.179 0.000 0.896 145 L HN 0.322 nan 8.230 nan 0.000 0.432 146 N N -0.346 118.262 118.700 -0.152 0.000 2.104 146 N HA -0.245 4.494 4.740 -0.001 0.000 0.190 146 N C 1.855 177.338 175.510 -0.045 0.000 1.024 146 N CA 1.484 54.479 53.050 -0.092 0.000 0.853 146 N CB -0.368 38.102 38.487 -0.030 0.000 1.008 146 N HN 0.476 nan 8.380 nan 0.000 0.424 147 Q N 0.978 120.794 119.800 0.027 0.000 2.061 147 Q HA -0.004 4.336 4.340 -0.001 0.000 0.204 147 Q C 1.874 177.917 176.000 0.072 0.000 0.984 147 Q CA 1.718 57.601 55.803 0.133 0.000 0.846 147 Q CB -0.417 28.536 28.738 0.358 0.000 0.902 147 Q HN 0.236 nan 8.270 nan 0.000 0.421 148 S N -0.019 115.658 115.700 -0.038 0.000 2.382 148 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 148 S C 1.816 176.309 174.600 -0.179 0.000 1.027 148 S CA 1.294 59.444 58.200 -0.083 0.000 0.991 148 S CB -0.234 62.813 63.200 -0.255 0.000 0.823 148 S HN 0.385 nan 8.310 nan 0.000 0.469 149 R N 0.300 120.599 120.500 -0.335 0.000 2.092 149 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 149 R C 2.321 178.674 176.300 0.088 0.000 1.119 149 R CA 1.010 56.993 56.100 -0.194 0.000 0.970 149 R CB -0.454 29.732 30.300 -0.189 0.000 0.864 149 R HN 0.289 nan 8.270 nan 0.000 0.440 150 L N 1.371 122.630 121.223 0.061 0.000 2.056 150 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 150 L C 1.863 178.817 176.870 0.141 0.000 1.078 150 L CA 1.870 56.767 54.840 0.095 0.000 0.749 150 L CB -0.312 41.793 42.059 0.076 0.000 0.901 150 L HN 0.022 nan 8.230 nan 0.000 0.433 151 E N -0.685 119.617 120.200 0.171 0.000 2.110 151 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 151 E C 2.077 178.848 176.600 0.286 0.000 0.988 151 E CA 1.206 57.728 56.400 0.204 0.000 0.804 151 E CB -0.511 29.325 29.700 0.227 0.000 0.745 151 E HN 0.533 nan 8.360 nan 0.000 0.458 152 F N 2.129 122.194 119.950 0.191 0.000 2.075 152 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 152 F C 2.365 178.271 175.800 0.177 0.000 1.113 152 F CA 1.640 59.795 58.000 0.258 0.000 1.218 152 F CB -0.279 38.963 39.000 0.403 0.000 0.984 152 F HN -0.115 nan 8.300 nan 0.000 0.472 153 K N 0.311 120.763 120.400 0.088 0.000 2.063 153 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 153 K C 2.187 178.771 176.600 -0.026 0.000 1.048 153 K CA 1.893 58.150 56.287 -0.050 0.000 0.928 153 K CB -0.373 32.145 32.500 0.029 0.000 0.713 153 K HN 0.385 nan 8.250 nan 0.000 0.442 154 L N 0.162 121.408 121.223 0.039 0.000 2.083 154 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 154 L C 2.619 179.508 176.870 0.031 0.000 1.083 154 L CA 1.129 55.992 54.840 0.039 0.000 0.752 154 L CB -0.615 41.478 42.059 0.056 0.000 0.899 154 L HN 0.293 nan 8.230 nan 0.000 0.433 155 A N 0.238 123.083 122.820 0.041 0.000 1.898 155 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 155 A C 2.404 179.986 177.584 -0.003 0.000 1.181 155 A CA 1.294 53.349 52.037 0.030 0.000 0.620 155 A CB -0.423 18.633 19.000 0.092 0.000 0.819 155 A HN 0.302 nan 8.150 nan 0.000 0.442 156 R N -0.564 119.890 120.500 -0.077 0.000 2.081 156 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 156 R C 2.009 178.302 176.300 -0.011 0.000 1.131 156 R CA 1.631 57.672 56.100 -0.098 0.000 0.960 156 R CB -0.517 29.638 30.300 -0.241 0.000 0.856 156 R HN 0.576 nan 8.270 nan 0.000 0.436 157 I N 0.920 121.488 120.570 -0.003 0.000 2.142 157 I HA -0.276 3.894 4.170 -0.001 0.000 0.240 157 I C 2.349 178.508 176.117 0.071 0.000 1.078 157 I CA 1.340 62.658 61.300 0.031 0.000 1.343 157 I CB -0.288 37.728 38.000 0.027 0.000 1.046 157 I HN 0.164 nan 8.210 nan 0.000 0.405 158 E N 0.740 120.987 120.200 0.079 0.000 2.051 158 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 158 E C 2.362 179.077 176.600 0.192 0.000 0.991 158 E CA 1.260 57.738 56.400 0.130 0.000 0.799 158 E CB -0.368 29.405 29.700 0.122 0.000 0.748 158 E HN 0.503 nan 8.360 nan 0.000 0.449 159 L N 0.910 122.233 121.223 0.166 0.000 2.046 159 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 159 L C 2.620 179.709 176.870 0.365 0.000 1.077 159 L CA 0.949 55.956 54.840 0.279 0.000 0.747 159 L CB -0.376 41.815 42.059 0.220 0.000 0.896 159 L HN 0.012 nan 8.230 nan 0.000 0.432 160 S N 0.256 116.090 115.700 0.223 0.000 2.359 160 S HA -0.232 4.238 4.470 -0.001 0.000 0.224 160 S C 1.876 176.579 174.600 0.172 0.000 1.035 160 S CA 1.955 60.267 58.200 0.186 0.000 1.018 160 S CB -0.229 63.029 63.200 0.097 0.000 0.876 160 S HN 0.507 nan 8.310 nan 0.000 0.448 161 K N 0.238 120.726 120.400 0.147 0.000 2.097 161 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 161 K C 2.020 178.677 176.600 0.094 0.000 1.049 161 K CA 1.583 57.931 56.287 0.102 0.000 0.933 161 K CB -0.558 31.996 32.500 0.090 0.000 0.717 161 K HN 0.409 nan 8.250 nan 0.000 0.442 162 Y N 0.679 121.001 120.300 0.036 0.000 2.200 162 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 162 Y C 1.119 176.904 175.900 -0.191 0.000 1.137 162 Y CA 1.275 59.322 58.100 -0.088 0.000 1.163 162 Y CB 0.019 38.442 38.460 -0.062 0.000 0.988 162 Y HN 0.020 nan 8.280 nan 0.000 0.518 163 Y N 0.731 121.087 120.300 0.093 0.000 2.466 163 Y HA 0.122 4.672 4.550 -0.001 0.000 0.272 163 Y C 0.582 176.459 175.900 -0.038 0.000 1.169 163 Y CA 0.113 58.217 58.100 0.006 0.000 1.285 163 Y CB -0.386 38.142 38.460 0.114 0.000 1.078 163 Y HN 0.133 nan 8.280 nan 0.000 0.523 164 N N 0.855 119.590 118.700 0.058 0.000 2.735 164 N HA -0.206 4.533 4.740 -0.001 0.000 0.248 164 N C -0.230 175.318 175.510 0.064 0.000 1.083 164 N CA 1.543 54.612 53.050 0.032 0.000 0.703 164 N CB -1.264 37.216 38.487 -0.011 0.000 1.005 164 N HN 0.339 nan 8.380 nan 0.000 0.550 165 T N -0.495 114.119 114.554 0.099 0.000 3.047 165 T HA 0.265 4.614 4.350 -0.001 0.000 0.340 165 T C -1.236 173.506 174.700 0.071 0.000 1.421 165 T CA -0.706 61.439 62.100 0.074 0.000 1.090 165 T CB 0.750 69.660 68.868 0.069 0.000 1.292 165 T HN 0.100 nan 8.240 nan 0.000 0.480 166 N N 3.593 122.318 118.700 0.042 0.000 2.416 166 N HA 0.414 5.154 4.740 -0.001 0.000 0.271 166 N C -0.237 175.285 175.510 0.019 0.000 1.245 166 N CA 0.149 53.217 53.050 0.030 0.000 0.940 166 N CB 0.055 38.553 38.487 0.018 0.000 1.175 166 N HN 0.445 nan 8.380 nan 0.000 0.483 167 L N 0.000 121.235 121.223 0.020 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 167 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502