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 1me5_1_C DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIMGMNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSQ CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATI 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.145 176.117 0.046 0.000 1.063 3 I CA 0.000 61.317 61.300 0.028 0.000 1.566 3 I CB 0.000 38.006 38.000 0.009 0.000 1.214 4 E N 3.775 123.993 120.200 0.030 0.000 2.274 4 E HA -0.096 4.255 4.350 0.003 0.000 0.194 4 E C 1.594 178.204 176.600 0.016 0.000 0.996 4 E CA 1.162 57.580 56.400 0.029 0.000 0.840 4 E CB 0.009 29.722 29.700 0.021 0.000 0.772 4 E HN 0.561 nan 8.360 nan 0.000 0.491 5 K N 0.231 120.636 120.400 0.008 0.000 2.365 5 K HA -0.097 4.225 4.320 0.003 0.000 0.199 5 K C 1.802 178.405 176.600 0.004 0.000 1.045 5 K CA 0.741 57.029 56.287 0.002 0.000 0.962 5 K CB -0.090 32.408 32.500 -0.003 0.000 0.759 5 K HN 0.111 nan 8.250 nan 0.000 0.469 6 L N 1.796 123.027 121.223 0.013 0.000 2.131 6 L HA 0.001 4.343 4.340 0.003 0.000 0.206 6 L C 1.831 178.707 176.870 0.010 0.000 1.087 6 L CA 1.561 56.410 54.840 0.015 0.000 0.767 6 L CB -0.136 41.942 42.059 0.031 0.000 0.917 6 L HN 0.060 nan 8.230 nan 0.000 0.441 7 K N -0.471 119.938 120.400 0.016 0.000 2.148 7 K HA 0.013 4.335 4.320 0.003 0.000 0.204 7 K C 1.961 178.556 176.600 -0.008 0.000 1.050 7 K CA 1.046 57.337 56.287 0.007 0.000 0.942 7 K CB -0.236 32.274 32.500 0.017 0.000 0.724 7 K HN 0.418 nan 8.250 nan 0.000 0.446 8 A N 1.422 124.238 122.820 -0.006 0.000 2.014 8 A HA 0.041 4.363 4.320 0.003 0.000 0.218 8 A C 2.273 179.842 177.584 -0.025 0.000 1.163 8 A CA 1.328 53.356 52.037 -0.015 0.000 0.652 8 A CB -0.328 18.666 19.000 -0.010 0.000 0.808 8 A HN 0.285 nan 8.150 nan 0.000 0.449 9 A N -0.472 122.335 122.820 -0.021 0.000 2.066 9 A HA 0.284 4.606 4.320 0.003 0.000 0.218 9 A C 0.989 178.546 177.584 -0.046 0.000 1.157 9 A CA 0.036 52.057 52.037 -0.027 0.000 0.670 9 A CB -0.424 18.568 19.000 -0.015 0.000 0.804 9 A HN 0.434 nan 8.150 nan 0.000 0.453 10 L N 2.180 123.371 121.223 -0.053 0.000 2.499 10 L HA 0.138 4.480 4.340 0.003 0.000 0.273 10 L C -1.732 175.047 176.870 -0.152 0.000 1.195 10 L CA -1.583 53.206 54.840 -0.085 0.000 0.882 10 L CB 0.378 42.398 42.059 -0.065 0.000 1.133 10 L HN 0.210 nan 8.230 nan 0.000 0.483 11 P HA -0.019 nan 4.420 nan 0.000 0.271 11 P C -0.038 176.984 177.300 -0.463 0.000 1.233 11 P CA -0.247 62.572 63.100 -0.468 0.000 0.789 11 P CB 0.927 32.075 31.700 -0.920 0.000 0.951 12 E N -0.024 119.929 120.200 -0.413 0.000 2.358 12 E HA -0.119 4.232 4.350 0.003 0.000 0.195 12 E C 1.287 177.788 176.600 -0.165 0.000 1.010 12 E CA 0.942 57.209 56.400 -0.221 0.000 0.856 12 E CB -0.793 28.842 29.700 -0.109 0.000 0.795 12 E HN 0.525 nan 8.360 nan 0.000 0.504 13 Y N -2.789 117.512 120.300 0.000 0.000 2.471 13 Y HA 0.543 5.095 4.550 0.003 0.000 0.286 13 Y C 0.596 176.496 175.900 -0.001 0.000 1.188 13 Y CA -0.137 57.963 58.100 -0.000 0.000 1.286 13 Y CB -0.411 38.048 38.460 -0.000 0.000 1.072 13 Y HN -0.020 nan 8.280 nan 0.000 0.517 14 A N 0.699 123.489 122.820 -0.050 0.000 2.956 14 A HA 0.325 4.647 4.320 0.003 0.000 0.294 14 A C 1.556 179.122 177.584 -0.029 0.000 0.993 14 A CA -0.565 51.486 52.037 0.023 0.000 1.032 14 A CB -0.007 19.000 19.000 0.011 0.000 1.129 14 A HN 0.113 nan 8.150 nan 0.000 0.505 15 K N 0.867 121.257 120.400 -0.018 0.000 2.026 15 K HA -0.162 4.160 4.320 0.003 0.000 0.208 15 K C 0.912 177.507 176.600 -0.008 0.000 1.048 15 K CA 1.860 58.135 56.287 -0.020 0.000 0.929 15 K CB -0.077 32.418 32.500 -0.008 0.000 0.713 15 K HN 0.592 nan 8.250 nan 0.000 0.439 16 D N 0.941 121.344 120.400 0.006 0.000 2.126 16 D HA -0.213 4.429 4.640 0.003 0.000 0.190 16 D C 2.078 178.377 176.300 -0.002 0.000 1.001 16 D CA 1.370 55.373 54.000 0.005 0.000 0.841 16 D CB -0.389 40.418 40.800 0.013 0.000 0.949 16 D HN 0.282 nan 8.370 nan 0.000 0.446 17 I N 0.731 121.301 120.570 0.000 0.000 2.208 17 I HA -0.273 3.899 4.170 0.003 0.000 0.245 17 I C 2.528 178.637 176.117 -0.013 0.000 1.097 17 I CA 1.123 62.419 61.300 -0.006 0.000 1.363 17 I CB -0.184 37.816 38.000 0.001 0.000 1.051 17 I HN -0.014 nan 8.210 nan 0.000 0.413 18 K N 0.863 121.253 120.400 -0.016 0.000 1.984 18 K HA -0.202 4.119 4.320 0.003 0.000 0.209 18 K C 2.179 178.771 176.600 -0.012 0.000 1.046 18 K CA 1.395 57.672 56.287 -0.017 0.000 0.934 18 K CB -0.107 32.379 32.500 -0.025 0.000 0.717 18 K HN 0.033 nan 8.250 nan 0.000 0.438 19 L N 2.031 123.248 121.223 -0.011 0.000 2.081 19 L HA -0.214 4.128 4.340 0.003 0.000 0.212 19 L C 1.565 178.428 176.870 -0.011 0.000 1.080 19 L CA 1.828 56.664 54.840 -0.008 0.000 0.754 19 L CB -0.860 41.196 42.059 -0.005 0.000 0.893 19 L HN 0.324 nan 8.230 nan 0.000 0.433 20 N N -1.610 117.081 118.700 -0.016 0.000 2.354 20 N HA -0.135 4.607 4.740 0.003 0.000 0.179 20 N C 1.652 177.140 175.510 -0.036 0.000 1.021 20 N CA 0.476 53.511 53.050 -0.026 0.000 0.887 20 N CB 0.038 38.508 38.487 -0.028 0.000 0.974 20 N HN 0.191 nan 8.380 nan 0.000 0.437 21 L N 0.950 122.156 121.223 -0.028 0.000 2.095 21 L HA -0.018 4.324 4.340 0.003 0.000 0.204 21 L C 2.155 179.010 176.870 -0.025 0.000 1.080 21 L CA 1.480 56.301 54.840 -0.032 0.000 0.759 21 L CB -0.578 41.472 42.059 -0.015 0.000 0.914 21 L HN 0.073 nan 8.230 nan 0.000 0.439 22 S N -1.392 114.304 115.700 -0.008 0.000 2.428 22 S HA -0.119 4.353 4.470 0.003 0.000 0.230 22 S C 1.942 176.539 174.600 -0.006 0.000 1.014 22 S CA 0.911 59.115 58.200 0.007 0.000 0.957 22 S CB -0.912 62.297 63.200 0.014 0.000 0.784 22 S HN 0.653 nan 8.310 nan 0.000 0.499 23 S N 1.259 116.947 115.700 -0.020 0.000 2.425 23 S HA 0.166 4.638 4.470 0.003 0.000 0.225 23 S C 1.702 176.271 174.600 -0.051 0.000 1.024 23 S CA 0.377 58.562 58.200 -0.025 0.000 0.951 23 S CB -0.571 62.618 63.200 -0.019 0.000 0.796 23 S HN 0.369 nan 8.310 nan 0.000 0.498 24 I N 2.115 122.640 120.570 -0.074 0.000 2.406 24 I HA 0.042 4.214 4.170 0.003 0.000 0.249 24 I C 2.276 178.283 176.117 -0.183 0.000 1.122 24 I CA 1.189 62.419 61.300 -0.116 0.000 1.431 24 I CB -0.475 37.450 38.000 -0.124 0.000 1.087 24 I HN 0.312 nan 8.210 nan 0.000 0.424 25 T N 1.247 115.693 114.554 -0.181 0.000 3.215 25 T HA 0.072 4.424 4.350 0.003 0.000 0.254 25 T C 0.888 175.497 174.700 -0.151 0.000 1.149 25 T CA 0.483 62.411 62.100 -0.286 0.000 1.042 25 T CB -0.469 68.319 68.868 -0.133 0.000 0.966 25 T HN 0.290 nan 8.240 nan 0.000 0.534 26 R N 0.253 120.700 120.500 -0.089 0.000 2.522 26 R HA 0.213 4.555 4.340 0.003 0.000 0.314 26 R C 0.140 176.424 176.300 -0.025 0.000 1.178 26 R CA -0.120 55.971 56.100 -0.015 0.000 1.294 26 R CB 0.379 30.702 30.300 0.038 0.000 1.345 26 R HN 0.116 nan 8.270 nan 0.000 0.710 27 S N -0.775 114.890 115.700 -0.060 0.000 2.646 27 S HA 0.354 4.826 4.470 0.003 0.000 0.192 27 S C 0.999 175.586 174.600 -0.023 0.000 1.218 27 S CA 0.611 58.788 58.200 -0.038 0.000 1.545 27 S CB 0.657 63.826 63.200 -0.051 0.000 0.737 27 S HN 0.231 nan 8.310 nan 0.000 0.467 28 S N -1.956 113.730 115.700 -0.023 0.000 1.946 28 S HA 0.060 4.532 4.470 0.003 0.000 0.223 28 S C 1.340 175.935 174.600 -0.008 0.000 0.832 28 S CA 0.381 58.577 58.200 -0.008 0.000 1.453 28 S CB -0.686 62.517 63.200 0.005 0.000 0.947 28 S HN 0.340 nan 8.310 nan 0.000 0.408 29 V N 2.629 122.538 119.914 -0.007 0.000 2.418 29 V HA -0.183 3.939 4.120 0.003 0.000 0.258 29 V C 0.739 176.830 176.094 -0.006 0.000 1.088 29 V CA 1.721 64.020 62.300 -0.001 0.000 1.091 29 V CB -0.675 31.154 31.823 0.009 0.000 0.669 29 V HN 0.373 nan 8.190 nan 0.000 0.461 30 L N 0.633 121.845 121.223 -0.018 0.000 2.334 30 L HA 0.421 4.763 4.340 0.003 0.000 0.276 30 L C 0.447 177.314 176.870 -0.006 0.000 1.014 30 L CA -0.766 54.066 54.840 -0.013 0.000 0.815 30 L CB 1.551 43.592 42.059 -0.030 0.000 1.268 30 L HN 0.241 nan 8.230 nan 0.000 0.428 31 D N 0.938 121.353 120.400 0.024 0.000 2.249 31 D HA -0.040 4.602 4.640 0.003 0.000 0.269 31 D C 0.403 176.739 176.300 0.060 0.000 1.220 31 D CA -0.238 53.791 54.000 0.048 0.000 1.016 31 D CB 0.694 41.535 40.800 0.069 0.000 1.133 31 D HN 0.397 nan 8.370 nan 0.000 0.533 32 Q N -0.433 119.442 119.800 0.124 0.000 2.089 32 Q HA -0.075 4.267 4.340 0.003 0.000 0.195 32 Q C 2.025 178.202 176.000 0.294 0.000 0.963 32 Q CA 1.334 57.267 55.803 0.216 0.000 0.834 32 Q CB -0.267 28.631 28.738 0.268 0.000 0.906 32 Q HN 0.648 nan 8.270 nan 0.000 0.452 33 E N -0.325 120.036 120.200 0.268 0.000 2.204 33 E HA -0.200 4.152 4.350 0.003 0.000 0.194 33 E C 1.608 178.478 176.600 0.450 0.000 0.989 33 E CA 0.842 57.446 56.400 0.339 0.000 0.824 33 E CB 0.180 30.064 29.700 0.306 0.000 0.756 33 E HN 0.406 nan 8.360 nan 0.000 0.477 34 Q N -0.063 119.928 119.800 0.318 0.000 2.250 34 Q HA 0.003 4.344 4.340 0.003 0.000 0.200 34 Q C 2.196 178.346 176.000 0.250 0.000 0.941 34 Q CA 0.328 56.349 55.803 0.364 0.000 0.872 34 Q CB 0.282 29.113 28.738 0.154 0.000 0.965 34 Q HN 0.358 nan 8.270 nan 0.000 0.480 35 L N -0.645 120.591 121.223 0.022 0.000 2.004 35 L HA -0.118 4.224 4.340 0.003 0.000 0.205 35 L C 1.929 178.604 176.870 -0.326 0.000 1.089 35 L CA 1.234 55.921 54.840 -0.255 0.000 0.756 35 L CB -0.311 41.416 42.059 -0.554 0.000 0.900 35 L HN 0.313 nan 8.230 nan 0.000 0.440 36 W N -0.022 121.233 121.300 -0.074 0.000 2.325 36 W HA -0.173 4.489 4.660 0.003 0.000 0.299 36 W C 2.351 178.740 176.519 -0.216 0.000 1.215 36 W CA 0.961 58.239 57.345 -0.111 0.000 1.244 36 W CB -1.011 28.407 29.460 -0.069 0.000 1.140 36 W HN 0.309 nan 8.180 nan 0.000 0.523 37 G N -0.595 108.134 108.800 -0.119 0.000 2.418 37 G HA2 -0.227 3.734 3.960 0.003 0.000 0.217 37 G HA3 -0.227 3.734 3.960 0.003 0.000 0.217 37 G C 1.423 175.669 174.900 -1.090 0.000 1.158 37 G CA 1.649 46.238 45.100 -0.853 0.000 0.771 37 G HN 0.208 nan 8.290 nan 0.000 0.545 38 T N 1.324 115.625 114.554 -0.421 0.000 2.770 38 T HA 0.015 4.367 4.350 0.003 0.000 0.263 38 T C 2.462 177.062 174.700 -0.166 0.000 1.039 38 T CA 0.753 62.769 62.100 -0.141 0.000 1.142 38 T CB -0.212 68.734 68.868 0.129 0.000 0.868 38 T HN 0.149 nan 8.240 nan 0.000 0.435 39 L N 0.651 121.769 121.223 -0.174 0.000 2.129 39 L HA -0.104 4.238 4.340 0.003 0.000 0.212 39 L C 2.381 179.201 176.870 -0.084 0.000 1.087 39 L CA 0.759 55.520 54.840 -0.131 0.000 0.757 39 L CB -0.578 41.377 42.059 -0.172 0.000 0.896 39 L HN 0.215 nan 8.230 nan 0.000 0.434 40 L N -0.091 121.057 121.223 -0.125 0.000 2.044 40 L HA -0.032 4.309 4.340 0.003 0.000 0.205 40 L C 2.630 179.420 176.870 -0.134 0.000 1.075 40 L CA 1.947 56.716 54.840 -0.117 0.000 0.747 40 L CB -0.800 41.154 42.059 -0.176 0.000 0.903 40 L HN 0.113 nan 8.230 nan 0.000 0.435 41 A N -1.295 121.402 122.820 -0.205 0.000 1.877 41 A HA -0.185 4.137 4.320 0.003 0.000 0.216 41 A C 2.377 179.925 177.584 -0.060 0.000 1.186 41 A CA 2.032 53.995 52.037 -0.123 0.000 0.620 41 A CB -1.009 17.925 19.000 -0.110 0.000 0.822 41 A HN 0.521 nan 8.150 nan 0.000 0.443 42 S N -0.112 115.552 115.700 -0.059 0.000 2.356 42 S HA -0.073 4.399 4.470 0.003 0.000 0.223 42 S C 2.327 176.907 174.600 -0.032 0.000 1.032 42 S CA 1.270 59.446 58.200 -0.039 0.000 1.005 42 S CB -0.524 62.650 63.200 -0.044 0.000 0.867 42 S HN 0.811 nan 8.310 nan 0.000 0.449 43 A N 1.568 124.368 122.820 -0.034 0.000 1.908 43 A HA 0.059 4.381 4.320 0.003 0.000 0.218 43 A C 2.353 179.928 177.584 -0.015 0.000 1.181 43 A CA 1.787 53.812 52.037 -0.020 0.000 0.627 43 A CB -1.091 17.901 19.000 -0.013 0.000 0.818 43 A HN 0.529 nan 8.150 nan 0.000 0.445 44 A N -0.354 122.455 122.820 -0.018 0.000 1.969 44 A HA 0.216 4.538 4.320 0.003 0.000 0.218 44 A C 2.382 179.964 177.584 -0.003 0.000 1.169 44 A CA 1.801 53.833 52.037 -0.008 0.000 0.635 44 A CB -0.803 18.192 19.000 -0.007 0.000 0.810 44 A HN 1.070 nan 8.150 nan 0.000 0.445 45 A N -0.261 122.555 122.820 -0.007 0.000 2.119 45 A HA -0.004 4.318 4.320 0.003 0.000 0.217 45 A C 2.260 179.841 177.584 -0.005 0.000 1.153 45 A CA 2.030 54.065 52.037 -0.003 0.000 0.692 45 A CB -1.039 17.956 19.000 -0.008 0.000 0.799 45 A HN 0.714 nan 8.150 nan 0.000 0.458 46 T N -5.034 109.516 114.554 -0.007 0.000 3.043 46 T HA 0.029 4.381 4.350 0.003 0.000 0.263 46 T C 1.154 175.854 174.700 -0.000 0.000 1.094 46 T CA 0.789 62.885 62.100 -0.005 0.000 1.127 46 T CB 0.019 68.883 68.868 -0.006 0.000 0.905 46 T HN 0.403 nan 8.240 nan 0.000 0.490 47 R N -0.032 120.469 120.500 0.001 0.000 3.653 47 R HA -0.114 4.228 4.340 0.003 0.000 0.485 47 R C -0.131 176.171 176.300 0.004 0.000 0.840 47 R CA 0.956 57.058 56.100 0.004 0.000 1.409 47 R CB -2.889 27.414 30.300 0.005 0.000 2.089 47 R HN 0.613 nan 8.270 nan 0.000 0.482 48 N N 2.793 121.495 118.700 0.003 0.000 2.399 48 N HA 0.077 4.819 4.740 0.003 0.000 0.259 48 N C -1.152 174.361 175.510 0.004 0.000 1.160 48 N CA -1.133 51.920 53.050 0.005 0.000 0.946 48 N CB 1.056 39.547 38.487 0.005 0.000 1.156 48 N HN 0.047 nan 8.380 nan 0.000 0.489 49 P HA -0.135 nan 4.420 nan 0.000 0.223 49 P C 1.148 178.450 177.300 0.003 0.000 1.151 49 P CA 0.748 63.850 63.100 0.003 0.000 0.787 49 P CB 0.608 32.310 31.700 0.004 0.000 0.788 50 Q N 0.481 120.284 119.800 0.004 0.000 2.002 50 Q HA -0.096 4.246 4.340 0.003 0.000 0.204 50 Q C 2.260 178.264 176.000 0.006 0.000 0.988 50 Q CA 1.594 57.399 55.803 0.005 0.000 0.843 50 Q CB -0.914 27.828 28.738 0.006 0.000 0.908 50 Q HN 0.094 nan 8.270 nan 0.000 0.420 51 V N 1.656 121.574 119.914 0.008 0.000 2.407 51 V HA -0.254 3.868 4.120 0.003 0.000 0.248 51 V C 2.514 178.615 176.094 0.013 0.000 1.055 51 V CA 1.359 63.666 62.300 0.012 0.000 1.049 51 V CB -0.643 31.185 31.823 0.009 0.000 0.662 51 V HN 0.388 nan 8.190 nan 0.000 0.455 52 L N 0.059 121.286 121.223 0.006 0.000 2.083 52 L HA -0.159 4.183 4.340 0.003 0.000 0.209 52 L C 2.544 179.414 176.870 0.001 0.000 1.083 52 L CA 2.031 56.872 54.840 0.002 0.000 0.752 52 L CB -0.598 41.460 42.059 -0.002 0.000 0.899 52 L HN 0.395 nan 8.230 nan 0.000 0.433 53 A N -0.509 122.311 122.820 0.001 0.000 1.930 53 A HA -0.200 4.122 4.320 0.003 0.000 0.217 53 A C 1.844 179.426 177.584 -0.003 0.000 1.175 53 A CA 1.682 53.716 52.037 -0.004 0.000 0.627 53 A CB -0.383 18.615 19.000 -0.004 0.000 0.815 53 A HN 0.439 nan 8.150 nan 0.000 0.443 54 D N 0.078 120.482 120.400 0.007 0.000 2.084 54 D HA -0.060 4.582 4.640 0.003 0.000 0.199 54 D C 1.983 178.301 176.300 0.031 0.000 0.981 54 D CA 1.123 55.131 54.000 0.013 0.000 0.841 54 D CB -0.446 40.367 40.800 0.021 0.000 0.997 54 D HN 0.425 nan 8.370 nan 0.000 0.454 55 I N 1.403 122.011 120.570 0.063 0.000 2.194 55 I HA -0.232 3.940 4.170 0.003 0.000 0.246 55 I C 2.527 178.694 176.117 0.083 0.000 1.093 55 I CA 1.462 62.840 61.300 0.131 0.000 1.355 55 I CB -0.575 37.504 38.000 0.132 0.000 1.046 55 I HN 0.036 nan 8.210 nan 0.000 0.413 56 G N 0.569 109.385 108.800 0.027 0.000 2.459 56 G HA2 -0.296 3.666 3.960 0.003 0.000 0.217 56 G HA3 -0.296 3.666 3.960 0.003 0.000 0.217 56 G C 1.864 176.738 174.900 -0.043 0.000 1.183 56 G CA 0.926 46.019 45.100 -0.011 0.000 0.776 56 G HN 0.512 nan 8.290 nan 0.000 0.552 57 A N 0.151 122.944 122.820 -0.044 0.000 1.986 57 A HA -0.069 4.253 4.320 0.003 0.000 0.220 57 A C 2.246 179.756 177.584 -0.124 0.000 1.171 57 A CA 2.068 54.061 52.037 -0.073 0.000 0.640 57 A CB -0.295 18.672 19.000 -0.056 0.000 0.811 57 A HN 0.326 nan 8.150 nan 0.000 0.451 58 E N -0.339 119.781 120.200 -0.132 0.000 2.158 58 E HA 0.057 4.409 4.350 0.003 0.000 0.191 58 E C 1.302 177.670 176.600 -0.388 0.000 0.982 58 E CA 0.864 57.089 56.400 -0.291 0.000 0.823 58 E CB -0.210 29.305 29.700 -0.307 0.000 0.766 58 E HN 0.463 nan 8.360 nan 0.000 0.468 59 A N 1.309 124.030 122.820 -0.165 0.000 3.135 59 A HA 0.143 4.465 4.320 0.003 0.000 0.253 59 A C 1.174 178.696 177.584 -0.103 0.000 1.638 59 A CA 0.694 52.693 52.037 -0.063 0.000 1.295 59 A CB -0.679 18.387 19.000 0.110 0.000 1.106 59 A HN 0.211 nan 8.150 nan 0.000 0.648 60 T N -4.170 110.270 114.554 -0.191 0.000 3.051 60 T HA 0.046 4.397 4.350 0.003 0.000 0.254 60 T C 0.893 175.460 174.700 -0.221 0.000 0.916 60 T CA 0.747 62.749 62.100 -0.163 0.000 0.894 60 T CB -0.072 68.708 68.868 -0.145 0.000 1.251 60 T HN 0.251 nan 8.240 nan 0.000 0.517 61 D N 0.309 120.474 120.400 -0.392 0.000 2.328 61 D HA 0.040 4.682 4.640 0.003 0.000 0.226 61 D C 0.786 176.661 176.300 -0.708 0.000 1.066 61 D CA 0.381 54.061 54.000 -0.532 0.000 0.861 61 D CB 0.196 40.604 40.800 -0.654 0.000 0.912 61 D HN 0.587 nan 8.370 nan 0.000 0.521 62 H N -1.224 117.723 119.070 -0.206 0.000 2.276 62 H HA 0.144 4.702 4.556 0.003 0.000 0.199 62 H C 0.266 175.597 175.328 0.005 0.000 0.867 62 H CA -0.228 55.757 56.048 -0.106 0.000 0.948 62 H CB 0.664 30.304 29.762 -0.203 0.000 1.251 62 H HN 0.016 nan 8.280 nan 0.000 0.388 63 L N 2.069 123.361 121.223 0.116 0.000 2.417 63 L HA 0.146 4.488 4.340 0.003 0.000 0.268 63 L C 1.120 178.015 176.870 0.042 0.000 1.158 63 L CA 0.325 55.219 54.840 0.089 0.000 0.819 63 L CB 1.134 43.205 42.059 0.019 0.000 1.112 63 L HN 0.101 nan 8.230 nan 0.000 0.458 64 S N 1.762 117.507 115.700 0.074 0.000 2.624 64 S HA 0.458 4.929 4.470 0.003 0.000 0.263 64 S C 1.330 175.943 174.600 0.020 0.000 1.287 64 S CA 0.030 58.263 58.200 0.056 0.000 0.990 64 S CB 1.062 64.317 63.200 0.093 0.000 0.950 64 S HN 0.724 nan 8.310 nan 0.000 0.561 65 A N 2.479 125.311 122.820 0.021 0.000 1.877 65 A HA 0.109 4.431 4.320 0.003 0.000 0.216 65 A C 2.417 180.030 177.584 0.048 0.000 1.186 65 A CA 2.038 54.075 52.037 0.000 0.000 0.620 65 A CB -1.664 17.374 19.000 0.064 0.000 0.822 65 A HN 1.260 nan 8.150 nan 0.000 0.443 66 A N -0.286 122.624 122.820 0.150 0.000 1.898 66 A HA 0.216 4.538 4.320 0.003 0.000 0.216 66 A C 2.511 180.221 177.584 0.209 0.000 1.181 66 A CA 1.960 54.136 52.037 0.231 0.000 0.620 66 A CB -1.041 18.057 19.000 0.163 0.000 0.819 66 A HN 1.062 nan 8.150 nan 0.000 0.442 67 A N 0.213 123.139 122.820 0.176 0.000 1.873 67 A HA -0.232 4.090 4.320 0.003 0.000 0.218 67 A C 2.233 179.869 177.584 0.087 0.000 1.193 67 A CA 1.769 53.952 52.037 0.244 0.000 0.629 67 A CB -0.565 18.579 19.000 0.241 0.000 0.826 67 A HN 0.570 nan 8.150 nan 0.000 0.447 68 R N -1.297 119.166 120.500 -0.062 0.000 2.096 68 R HA -0.168 4.174 4.340 0.003 0.000 0.240 68 R C 2.196 178.422 176.300 -0.123 0.000 1.139 68 R CA 1.665 57.659 56.100 -0.177 0.000 0.952 68 R CB -0.696 29.432 30.300 -0.286 0.000 0.854 68 R HN 0.682 nan 8.270 nan 0.000 0.436 69 H N 0.154 119.260 119.070 0.059 0.000 2.387 69 H HA -0.010 4.548 4.556 0.003 0.000 0.299 69 H C 2.109 177.519 175.328 0.136 0.000 1.090 69 H CA 1.362 57.456 56.048 0.077 0.000 1.332 69 H CB -0.364 29.440 29.762 0.070 0.000 1.386 69 H HN 0.325 nan 8.280 nan 0.000 0.516 70 A N 1.572 124.584 122.820 0.320 0.000 1.834 70 A HA -0.135 4.187 4.320 0.003 0.000 0.216 70 A C 2.761 180.627 177.584 0.471 0.000 1.203 70 A CA 2.174 54.482 52.037 0.452 0.000 0.621 70 A CB -1.184 18.188 19.000 0.620 0.000 0.841 70 A HN 0.426 nan 8.150 nan 0.000 0.446 71 A N -0.603 122.374 122.820 0.263 0.000 1.986 71 A HA -0.114 4.207 4.320 0.003 0.000 0.220 71 A C 2.154 179.762 177.584 0.041 0.000 1.171 71 A CA 1.758 53.795 52.037 -0.000 0.000 0.640 71 A CB -0.669 17.937 19.000 -0.657 0.000 0.811 71 A HN 0.515 nan 8.150 nan 0.000 0.451 72 L N -1.323 119.936 121.223 0.061 0.000 2.179 72 L HA -0.013 4.329 4.340 0.003 0.000 0.208 72 L C 2.775 179.722 176.870 0.129 0.000 1.096 72 L CA 0.765 55.646 54.840 0.068 0.000 0.779 72 L CB -0.719 41.379 42.059 0.064 0.000 0.922 72 L HN 0.475 nan 8.230 nan 0.000 0.443 73 G N -0.067 108.857 108.800 0.208 0.000 2.404 73 G HA2 -0.207 3.755 3.960 0.003 0.000 0.215 73 G HA3 -0.207 3.755 3.960 0.003 0.000 0.215 73 G C 1.822 176.881 174.900 0.264 0.000 1.174 73 G CA 0.764 46.008 45.100 0.240 0.000 0.780 73 G HN 0.409 nan 8.290 nan 0.000 0.537 74 A N 1.465 124.468 122.820 0.306 0.000 1.884 74 A HA 0.062 4.384 4.320 0.003 0.000 0.219 74 A C 2.855 180.480 177.584 0.069 0.000 1.197 74 A CA 2.856 54.945 52.037 0.086 0.000 0.637 74 A CB -1.073 17.861 19.000 -0.109 0.000 0.827 74 A HN 0.929 nan 8.150 nan 0.000 0.450 75 A N -0.396 122.465 122.820 0.069 0.000 1.883 75 A HA 0.102 4.423 4.320 0.003 0.000 0.217 75 A C 2.561 180.184 177.584 0.064 0.000 1.186 75 A CA 2.562 54.628 52.037 0.049 0.000 0.624 75 A CB -1.213 17.805 19.000 0.030 0.000 0.822 75 A HN 1.216 nan 8.150 nan 0.000 0.444 76 A N -0.334 122.536 122.820 0.082 0.000 1.851 76 A HA -0.158 4.164 4.320 0.003 0.000 0.216 76 A C 2.126 179.760 177.584 0.083 0.000 1.195 76 A CA 1.934 54.017 52.037 0.077 0.000 0.622 76 A CB -0.728 18.323 19.000 0.085 0.000 0.831 76 A HN 0.651 nan 8.150 nan 0.000 0.444 77 I N -0.989 119.651 120.570 0.117 0.000 2.394 77 I HA -0.170 4.002 4.170 0.003 0.000 0.251 77 I C 2.092 178.286 176.117 0.129 0.000 1.136 77 I CA 1.296 62.674 61.300 0.129 0.000 1.425 77 I CB -0.191 37.924 38.000 0.192 0.000 1.079 77 I HN 0.224 nan 8.210 nan 0.000 0.425 78 M N -0.272 119.401 119.600 0.121 0.000 2.394 78 M HA 0.062 4.544 4.480 0.003 0.000 0.264 78 M C 2.258 178.611 176.300 0.089 0.000 1.073 78 M CA 1.105 56.480 55.300 0.126 0.000 1.111 78 M CB -1.928 30.736 32.600 0.106 0.000 1.401 78 M HN 0.348 nan 8.290 nan 0.000 0.448 79 G N 0.125 108.965 108.800 0.067 0.000 2.422 79 G HA2 -0.234 3.728 3.960 0.003 0.000 0.218 79 G HA3 -0.234 3.728 3.960 0.003 0.000 0.218 79 G C 1.631 176.555 174.900 0.039 0.000 1.146 79 G CA 0.837 45.965 45.100 0.046 0.000 0.769 79 G HN 0.450 nan 8.290 nan 0.000 0.547 80 M N 0.283 119.907 119.600 0.039 0.000 2.191 80 M HA 0.046 4.528 4.480 0.003 0.000 0.262 80 M C 2.323 178.628 176.300 0.008 0.000 1.083 80 M CA 1.270 56.578 55.300 0.013 0.000 1.154 80 M CB -0.138 32.457 32.600 -0.008 0.000 1.344 80 M HN 0.060 nan 8.290 nan 0.000 0.431 81 N N 1.528 120.247 118.700 0.033 0.000 2.084 81 N HA -0.159 4.583 4.740 0.003 0.000 0.190 81 N C 1.321 176.885 175.510 0.090 0.000 1.030 81 N CA 1.610 54.678 53.050 0.030 0.000 0.849 81 N CB -1.088 37.562 38.487 0.272 0.000 1.012 81 N HN 0.419 nan 8.380 nan 0.000 0.423 82 N N 0.631 119.403 118.700 0.120 0.000 2.132 82 N HA -0.111 4.631 4.740 0.003 0.000 0.191 82 N C 1.785 177.311 175.510 0.028 0.000 1.015 82 N CA 0.592 53.694 53.050 0.087 0.000 0.864 82 N CB -0.492 38.029 38.487 0.057 0.000 1.006 82 N HN 0.085 nan 8.380 nan 0.000 0.430 83 V N 0.507 120.432 119.914 0.019 0.000 2.283 83 V HA -0.148 3.974 4.120 0.003 0.000 0.243 83 V C 1.948 178.020 176.094 -0.037 0.000 1.039 83 V CA 1.093 63.392 62.300 -0.001 0.000 1.016 83 V CB -0.620 31.213 31.823 0.018 0.000 0.650 83 V HN 0.130 nan 8.190 nan 0.000 0.449 84 F N 0.604 120.423 119.950 -0.219 0.000 2.026 84 F HA -0.253 4.276 4.527 0.002 0.000 0.296 84 F C 2.329 177.943 175.800 -0.311 0.000 1.133 84 F CA 1.947 59.751 58.000 -0.326 0.000 1.188 84 F CB -0.697 37.985 39.000 -0.529 0.000 0.968 84 F HN 0.199 nan 8.300 nan 0.000 0.476 85 Y N 0.341 120.544 120.300 -0.163 0.000 2.181 85 Y HA -0.172 4.380 4.550 0.003 0.000 0.288 85 Y C 2.762 178.442 175.900 -0.368 0.000 1.146 85 Y CA 1.741 59.665 58.100 -0.293 0.000 1.164 85 Y CB -1.200 37.202 38.460 -0.098 0.000 0.982 85 Y HN 0.099 nan 8.280 nan 0.000 0.515 86 R N 0.325 120.702 120.500 -0.205 0.000 2.096 86 R HA -0.110 4.232 4.340 0.003 0.000 0.235 86 R C 2.471 178.385 176.300 -0.644 0.000 1.127 86 R CA 1.386 57.208 56.100 -0.464 0.000 0.968 86 R CB -0.766 29.332 30.300 -0.338 0.000 0.861 86 R HN 0.424 nan 8.270 nan 0.000 0.440 87 G N 0.568 109.148 108.800 -0.366 0.000 2.433 87 G HA2 -0.293 3.669 3.960 0.003 0.000 0.216 87 G HA3 -0.293 3.669 3.960 0.003 0.000 0.216 87 G C 1.538 176.263 174.900 -0.293 0.000 1.186 87 G CA 0.657 45.609 45.100 -0.247 0.000 0.779 87 G HN 0.308 nan 8.290 nan 0.000 0.543 88 R N 0.178 120.414 120.500 -0.440 0.000 2.081 88 R HA -0.043 4.299 4.340 0.003 0.000 0.235 88 R C 2.802 178.979 176.300 -0.206 0.000 1.131 88 R CA 1.402 57.283 56.100 -0.364 0.000 0.960 88 R CB -0.695 29.300 30.300 -0.508 0.000 0.856 88 R HN 0.336 nan 8.270 nan 0.000 0.436 89 G N -0.145 108.489 108.800 -0.275 0.000 2.462 89 G HA2 -0.234 3.728 3.960 0.003 0.000 0.220 89 G HA3 -0.234 3.728 3.960 0.003 0.000 0.220 89 G C 0.852 175.691 174.900 -0.102 0.000 1.121 89 G CA 0.484 45.445 45.100 -0.231 0.000 0.758 89 G HN 0.268 nan 8.290 nan 0.000 0.559 90 F N 0.121 120.035 119.950 -0.061 0.000 2.811 90 F HA 0.352 4.880 4.527 0.002 0.000 0.301 90 F C 1.697 177.477 175.800 -0.033 0.000 1.151 90 F CA -0.451 57.523 58.000 -0.045 0.000 1.412 90 F CB 0.034 39.002 39.000 -0.053 0.000 1.113 90 F HN 0.042 nan 8.300 nan 0.000 0.579 91 L N -0.314 120.984 121.223 0.125 0.000 2.848 91 L HA 0.177 4.518 4.340 0.003 0.000 0.240 91 L C 0.338 177.291 176.870 0.138 0.000 1.232 91 L CA 0.064 54.975 54.840 0.120 0.000 1.031 91 L CB -0.697 41.409 42.059 0.078 0.000 1.338 91 L HN 0.133 nan 8.230 nan 0.000 0.509 92 E N 0.213 120.477 120.200 0.106 0.000 2.539 92 E HA -0.300 4.052 4.350 0.003 0.000 0.253 92 E C 1.332 177.973 176.600 0.068 0.000 1.145 92 E CA 0.355 56.803 56.400 0.079 0.000 0.738 92 E CB -1.359 28.383 29.700 0.069 0.000 1.308 92 E HN 0.784 nan 8.360 nan 0.000 0.409 93 G N -0.190 108.653 108.800 0.072 0.000 2.189 93 G HA2 -0.450 3.512 3.960 0.003 0.000 0.267 93 G HA3 -0.450 3.512 3.960 0.003 0.000 0.267 93 G C 0.784 175.731 174.900 0.079 0.000 0.975 93 G CA 0.732 45.869 45.100 0.061 0.000 0.644 93 G HN 0.412 nan 8.290 nan 0.000 0.537 94 R N -1.154 119.414 120.500 0.113 0.000 2.303 94 R HA -0.003 4.339 4.340 0.003 0.000 0.225 94 R C 1.128 177.381 176.300 -0.079 0.000 1.114 94 R CA 1.448 57.573 56.100 0.041 0.000 1.007 94 R CB -0.188 30.155 30.300 0.071 0.000 0.861 94 R HN 0.593 nan 8.270 nan 0.000 0.471 95 Y N -1.253 119.048 120.300 0.002 0.000 2.675 95 Y HA 0.147 4.698 4.550 0.001 0.000 0.248 95 Y C 0.712 176.626 175.900 0.023 0.000 1.161 95 Y CA -0.721 57.386 58.100 0.012 0.000 1.203 95 Y CB 0.570 39.032 38.460 0.003 0.000 1.262 95 Y HN -0.079 nan 8.280 nan 0.000 0.544 96 D N 0.753 121.232 120.400 0.131 0.000 2.309 96 D HA -0.171 4.471 4.640 0.003 0.000 0.212 96 D C 1.644 177.997 176.300 0.089 0.000 0.968 96 D CA 1.482 55.542 54.000 0.099 0.000 0.882 96 D CB -0.067 40.770 40.800 0.061 0.000 0.918 96 D HN 0.553 nan 8.370 nan 0.000 0.503 97 D N 0.453 120.891 120.400 0.063 0.000 2.084 97 D HA -0.141 4.501 4.640 0.003 0.000 0.196 97 D C 1.234 177.577 176.300 0.072 0.000 0.985 97 D CA 0.165 54.193 54.000 0.046 0.000 0.826 97 D CB -0.491 40.314 40.800 0.008 0.000 0.978 97 D HN 0.041 nan 8.370 nan 0.000 0.456 98 L N 0.679 121.959 121.223 0.094 0.000 2.453 98 L HA 0.015 4.356 4.340 0.003 0.000 0.283 98 L C 1.097 178.043 176.870 0.126 0.000 1.284 98 L CA 0.737 55.645 54.840 0.113 0.000 0.822 98 L CB -0.573 41.582 42.059 0.160 0.000 1.081 98 L HN 0.121 nan 8.230 nan 0.000 0.562 99 R N 0.947 121.511 120.500 0.106 0.000 2.288 99 R HA 0.243 4.585 4.340 0.003 0.000 0.326 99 R C -1.285 175.058 176.300 0.072 0.000 0.959 99 R CA -1.442 54.712 56.100 0.090 0.000 0.834 99 R CB 1.021 31.353 30.300 0.053 0.000 1.157 99 R HN 0.428 nan 8.270 nan 0.000 0.470 100 P HA -0.186 nan 4.420 nan 0.000 0.218 100 P C 0.861 178.039 177.300 -0.203 0.000 1.152 100 P CA 1.762 64.784 63.100 -0.131 0.000 0.857 100 P CB 0.324 31.891 31.700 -0.221 0.000 0.787 101 G N -1.894 106.846 108.800 -0.101 0.000 2.270 101 G HA2 -0.310 3.652 3.960 0.003 0.000 0.268 101 G HA3 -0.310 3.652 3.960 0.003 0.000 0.268 101 G C 0.172 175.002 174.900 -0.118 0.000 0.982 101 G CA 0.396 45.446 45.100 -0.084 0.000 0.628 101 G HN 0.352 nan 8.290 nan 0.000 0.544 102 L N 0.706 121.802 121.223 -0.211 0.000 2.534 102 L HA 0.327 4.669 4.340 0.003 0.000 0.271 102 L C 1.255 178.068 176.870 -0.095 0.000 1.178 102 L CA -0.398 54.322 54.840 -0.200 0.000 0.907 102 L CB 0.263 42.112 42.059 -0.349 0.000 1.164 102 L HN 0.154 nan 8.230 nan 0.000 0.482 103 R N 4.762 125.227 120.500 -0.058 0.000 2.539 103 R HA 0.356 4.698 4.340 0.003 0.000 0.275 103 R C 0.455 176.757 176.300 0.004 0.000 1.077 103 R CA 0.238 56.326 56.100 -0.020 0.000 1.097 103 R CB 0.607 30.898 30.300 -0.015 0.000 1.018 103 R HN 0.753 nan 8.270 nan 0.000 0.483 104 M N 1.110 120.727 119.600 0.028 0.000 5.138 104 M HA 0.185 4.667 4.480 0.003 0.000 0.619 104 M C -0.673 175.660 176.300 0.054 0.000 2.259 104 M CA -0.414 54.923 55.300 0.062 0.000 0.432 104 M CB 0.397 33.059 32.600 0.103 0.000 1.469 104 M HN 0.316 nan 8.290 nan 0.000 0.661 105 N N 1.838 120.552 118.700 0.024 0.000 2.334 105 N HA -0.126 4.616 4.740 0.003 0.000 0.187 105 N C 1.578 177.073 175.510 -0.025 0.000 1.016 105 N CA 1.439 54.490 53.050 0.002 0.000 0.879 105 N CB 0.054 38.536 38.487 -0.008 0.000 0.965 105 N HN 0.675 nan 8.380 nan 0.000 0.438 106 I N 0.974 121.536 120.570 -0.013 0.000 2.361 106 I HA -0.187 3.985 4.170 0.003 0.000 0.251 106 I C 1.434 177.427 176.117 -0.208 0.000 1.133 106 I CA 0.812 62.066 61.300 -0.076 0.000 1.413 106 I CB 0.052 38.063 38.000 0.018 0.000 1.073 106 I HN -0.075 nan 8.210 nan 0.000 0.424 107 I N 1.581 122.149 120.570 -0.003 0.000 2.530 107 I HA -0.218 3.954 4.170 0.003 0.000 0.257 107 I C 2.486 178.525 176.117 -0.129 0.000 1.179 107 I CA 1.281 62.638 61.300 0.095 0.000 1.440 107 I CB -1.825 36.346 38.000 0.285 0.000 1.087 107 I HN 0.288 nan 8.210 nan 0.000 0.440 108 A N 0.418 123.158 122.820 -0.133 0.000 2.252 108 A HA -0.092 4.229 4.320 0.003 0.000 0.207 108 A C 1.405 178.846 177.584 -0.237 0.000 1.194 108 A CA 0.630 52.594 52.037 -0.122 0.000 0.809 108 A CB -0.576 18.383 19.000 -0.069 0.000 0.814 108 A HN 0.527 nan 8.150 nan 0.000 0.482 109 N N -1.994 116.412 118.700 -0.491 0.000 2.929 109 N HA -0.170 4.572 4.740 0.003 0.000 0.234 109 N C -1.867 173.440 175.510 -0.338 0.000 0.908 109 N CA 1.563 54.213 53.050 -0.668 0.000 0.993 109 N CB -1.927 36.258 38.487 -0.503 0.000 1.075 109 N HN 0.275 nan 8.380 nan 0.000 0.603 110 P HA -0.185 nan 4.420 nan 0.000 0.149 110 P C 0.305 177.561 177.300 -0.072 0.000 1.142 110 P CA 2.213 65.247 63.100 -0.110 0.000 0.691 110 P CB -1.063 30.582 31.700 -0.092 0.000 0.941 111 G N -2.744 106.008 108.800 -0.079 0.000 2.343 111 G HA2 0.423 4.385 3.960 0.003 0.000 0.298 111 G HA3 0.423 4.385 3.960 0.003 0.000 0.298 111 G C -1.242 173.655 174.900 -0.005 0.000 1.644 111 G CA -0.124 44.963 45.100 -0.021 0.000 0.958 111 G HN 0.172 nan 8.290 nan 0.000 0.702 112 I N -0.137 120.448 120.570 0.024 0.000 8.913 112 I HA -0.092 4.080 4.170 0.003 0.000 0.213 112 I C -2.083 174.031 176.117 -0.006 0.000 1.865 112 I CA 0.036 61.364 61.300 0.048 0.000 2.037 112 I CB -0.165 37.916 38.000 0.136 0.000 3.921 112 I HN 0.675 nan 8.210 nan 0.000 0.169 113 P HA 0.138 nan 4.420 nan 0.000 0.271 113 P C -0.075 177.177 177.300 -0.079 0.000 1.216 113 P CA -0.152 62.919 63.100 -0.049 0.000 0.776 113 P CB 0.603 32.274 31.700 -0.049 0.000 0.881 114 K N 2.103 122.467 120.400 -0.060 0.000 2.148 114 K HA -0.102 4.220 4.320 0.003 0.000 0.204 114 K C 2.080 178.629 176.600 -0.084 0.000 1.050 114 K CA 1.503 57.775 56.287 -0.025 0.000 0.942 114 K CB -0.483 32.012 32.500 -0.009 0.000 0.724 114 K HN 0.492 nan 8.250 nan 0.000 0.446 115 A N 2.134 124.883 122.820 -0.119 0.000 1.927 115 A HA -0.284 4.038 4.320 0.003 0.000 0.220 115 A C 1.748 179.155 177.584 -0.294 0.000 1.185 115 A CA 2.097 54.037 52.037 -0.161 0.000 0.639 115 A CB -0.762 18.162 19.000 -0.126 0.000 0.820 115 A HN 0.425 nan 8.150 nan 0.000 0.451 116 N N -2.029 116.418 118.700 -0.423 0.000 2.173 116 N HA -0.042 4.699 4.740 0.003 0.000 0.184 116 N C 1.648 176.369 175.510 -1.316 0.000 1.025 116 N CA 1.090 53.573 53.050 -0.945 0.000 0.852 116 N CB -0.257 37.643 38.487 -0.978 0.000 0.998 116 N HN 0.460 nan 8.380 nan 0.000 0.427 117 F N 3.057 122.492 119.950 -0.858 0.000 2.025 117 F HA -0.242 4.287 4.527 0.003 0.000 0.297 117 F C 2.406 178.000 175.800 -0.344 0.000 1.132 117 F CA 1.600 59.329 58.000 -0.451 0.000 1.191 117 F CB -0.338 38.550 39.000 -0.187 0.000 0.963 117 F HN -0.061 nan 8.300 nan 0.000 0.481 118 E N 0.351 120.404 120.200 -0.245 0.000 2.086 118 E HA -0.279 4.073 4.350 0.003 0.000 0.200 118 E C 2.223 178.621 176.600 -0.338 0.000 1.012 118 E CA 1.689 57.892 56.400 -0.330 0.000 0.812 118 E CB -1.126 28.493 29.700 -0.135 0.000 0.743 118 E HN 0.472 nan 8.360 nan 0.000 0.453 119 L N 0.123 121.152 121.223 -0.323 0.000 2.046 119 L HA -0.143 4.199 4.340 0.003 0.000 0.208 119 L C 2.069 178.958 176.870 0.032 0.000 1.077 119 L CA 1.513 56.249 54.840 -0.173 0.000 0.747 119 L CB -0.548 41.372 42.059 -0.232 0.000 0.896 119 L HN 0.163 nan 8.230 nan 0.000 0.432 120 W N -0.675 120.565 121.300 -0.100 0.000 2.402 120 W HA -0.010 4.652 4.660 0.003 0.000 0.286 120 W C 2.681 179.103 176.519 -0.161 0.000 1.221 120 W CA 0.912 58.194 57.345 -0.105 0.000 1.257 120 W CB -1.677 27.713 29.460 -0.118 0.000 1.120 120 W HN 0.196 nan 8.180 nan 0.000 0.551 121 S N 0.451 116.060 115.700 -0.151 0.000 2.383 121 S HA -0.156 4.316 4.470 0.003 0.000 0.227 121 S C 1.564 176.202 174.600 0.063 0.000 1.026 121 S CA 1.173 59.229 58.200 -0.240 0.000 0.981 121 S CB -0.751 61.965 63.200 -0.806 0.000 0.818 121 S HN 0.174 nan 8.310 nan 0.000 0.472 122 F N 3.007 122.936 119.950 -0.035 0.000 2.010 122 F HA -0.182 4.347 4.527 0.003 0.000 0.296 122 F C 2.431 178.273 175.800 0.071 0.000 1.146 122 F CA 1.259 59.313 58.000 0.091 0.000 1.181 122 F CB -1.155 37.875 39.000 0.050 0.000 0.965 122 F HN 0.174 nan 8.300 nan 0.000 0.480 123 A N 0.209 123.117 122.820 0.146 0.000 1.909 123 A HA -0.287 4.035 4.320 0.003 0.000 0.221 123 A C 2.339 179.881 177.584 -0.071 0.000 1.223 123 A CA 3.023 55.069 52.037 0.015 0.000 0.658 123 A CB -1.636 17.440 19.000 0.127 0.000 0.831 123 A HN 0.372 nan 8.150 nan 0.000 0.462 124 V N -0.213 119.693 119.914 -0.015 0.000 2.295 124 V HA -0.236 3.885 4.120 0.003 0.000 0.246 124 V C 2.769 178.839 176.094 -0.039 0.000 1.049 124 V CA 2.380 64.669 62.300 -0.017 0.000 1.024 124 V CB -0.903 30.927 31.823 0.012 0.000 0.648 124 V HN 0.608 nan 8.190 nan 0.000 0.447 125 S N 0.412 116.089 115.700 -0.038 0.000 2.400 125 S HA -0.190 4.281 4.470 0.003 0.000 0.232 125 S C 2.187 176.704 174.600 -0.139 0.000 1.025 125 S CA 1.386 59.554 58.200 -0.054 0.000 0.993 125 S CB -0.503 62.686 63.200 -0.018 0.000 0.808 125 S HN 0.663 nan 8.310 nan 0.000 0.478 126 A N 1.353 124.021 122.820 -0.254 0.000 1.898 126 A HA 0.010 4.331 4.320 0.003 0.000 0.216 126 A C 2.080 179.581 177.584 -0.137 0.000 1.181 126 A CA 1.087 52.965 52.037 -0.266 0.000 0.620 126 A CB -0.588 18.180 19.000 -0.385 0.000 0.819 126 A HN 0.483 nan 8.150 nan 0.000 0.442 127 I N -0.078 120.430 120.570 -0.104 0.000 2.286 127 I HA -0.191 3.980 4.170 0.003 0.000 0.245 127 I C 1.883 177.978 176.117 -0.037 0.000 1.104 127 I CA 0.922 62.186 61.300 -0.060 0.000 1.397 127 I CB -0.308 37.665 38.000 -0.045 0.000 1.072 127 I HN 0.294 nan 8.210 nan 0.000 0.417 128 N N 0.867 119.548 118.700 -0.031 0.000 2.354 128 N HA -0.035 4.706 4.740 0.003 0.000 0.179 128 N C 1.210 176.716 175.510 -0.008 0.000 1.021 128 N CA 1.266 54.309 53.050 -0.011 0.000 0.887 128 N CB 0.075 38.563 38.487 0.002 0.000 0.974 128 N HN 0.437 nan 8.380 nan 0.000 0.437 129 G N 0.898 109.684 108.800 -0.024 0.000 2.325 129 G HA2 -0.224 3.738 3.960 0.003 0.000 0.248 129 G HA3 -0.224 3.738 3.960 0.003 0.000 0.248 129 G C -0.348 174.547 174.900 -0.008 0.000 1.108 129 G CA 0.041 45.133 45.100 -0.013 0.000 0.881 129 G HN 0.462 nan 8.290 nan 0.000 0.494 130 C N 1.658 120.940 119.300 -0.030 0.000 2.321 130 C HA 0.750 5.211 4.460 0.003 0.000 0.323 130 C C 1.975 176.931 174.990 -0.058 0.000 1.191 130 C CA 0.480 59.472 59.018 -0.044 0.000 1.455 130 C CB 0.193 27.922 27.740 -0.017 0.000 2.083 130 C HN 1.125 nan 8.230 nan 0.000 0.442 131 S N 3.856 119.519 115.700 -0.062 0.000 2.387 131 S HA -0.160 4.312 4.470 0.003 0.000 0.226 131 S C 1.544 176.101 174.600 -0.072 0.000 1.026 131 S CA 0.970 59.139 58.200 -0.052 0.000 0.972 131 S CB -0.232 62.951 63.200 -0.027 0.000 0.814 131 S HN 0.902 nan 8.310 nan 0.000 0.477 132 Q N 0.228 119.967 119.800 -0.101 0.000 2.439 132 Q HA 0.049 4.391 4.340 0.003 0.000 0.211 132 Q C 1.947 177.839 176.000 -0.180 0.000 0.978 132 Q CA 0.891 56.616 55.803 -0.131 0.000 0.897 132 Q CB -1.037 27.620 28.738 -0.136 0.000 0.956 132 Q HN 0.680 nan 8.270 nan 0.000 0.483 133 C N -0.386 118.822 119.300 -0.154 0.000 2.464 133 C HA 0.141 4.603 4.460 0.003 0.000 0.348 133 C C 2.464 177.306 174.990 -0.246 0.000 1.367 133 C CA -0.261 58.599 59.018 -0.263 0.000 2.012 133 C CB -0.733 26.939 27.740 -0.113 0.000 2.434 133 C HN 0.429 nan 8.230 nan 0.000 0.536 134 L N 1.183 122.353 121.223 -0.088 0.000 2.043 134 L HA -0.119 4.223 4.340 0.003 0.000 0.212 134 L C 2.378 179.337 176.870 0.147 0.000 1.075 134 L CA 2.070 56.913 54.840 0.006 0.000 0.752 134 L CB -0.608 41.405 42.059 -0.076 0.000 0.891 134 L HN 0.196 nan 8.230 nan 0.000 0.432 135 V N -0.247 119.696 119.914 0.048 0.000 2.237 135 V HA -0.287 3.835 4.120 0.003 0.000 0.245 135 V C 2.738 178.869 176.094 0.062 0.000 1.046 135 V CA 1.734 64.075 62.300 0.067 0.000 1.007 135 V CB -1.224 30.601 31.823 0.004 0.000 0.638 135 V HN 0.601 nan 8.190 nan 0.000 0.445 136 A N -1.220 121.572 122.820 -0.046 0.000 1.978 136 A HA -0.275 4.047 4.320 0.003 0.000 0.220 136 A C 1.955 179.614 177.584 0.125 0.000 1.170 136 A CA 2.108 54.131 52.037 -0.024 0.000 0.636 136 A CB -0.875 18.029 19.000 -0.159 0.000 0.810 136 A HN 0.783 nan 8.150 nan 0.000 0.448 137 H N -1.858 117.289 119.070 0.130 0.000 2.436 137 H HA -0.027 4.531 4.556 0.003 0.000 0.294 137 H C 2.141 177.527 175.328 0.098 0.000 1.048 137 H CA 0.689 56.815 56.048 0.130 0.000 1.353 137 H CB 0.269 30.137 29.762 0.177 0.000 1.414 137 H HN 0.452 nan 8.280 nan 0.000 0.536 138 E N 0.869 121.218 120.200 0.248 0.000 2.106 138 E HA -0.187 4.165 4.350 0.003 0.000 0.192 138 E C 1.794 178.429 176.600 0.058 0.000 0.984 138 E CA 1.110 57.545 56.400 0.058 0.000 0.806 138 E CB 0.062 29.831 29.700 0.114 0.000 0.750 138 E HN 0.578 nan 8.360 nan 0.000 0.458 139 H N 0.024 119.114 119.070 0.033 0.000 2.261 139 H HA -0.015 4.543 4.556 0.003 0.000 0.301 139 H C 1.915 177.252 175.328 0.015 0.000 1.067 139 H CA 2.835 58.891 56.048 0.014 0.000 1.297 139 H CB -0.440 29.329 29.762 0.012 0.000 1.377 139 H HN 0.028 nan 8.280 nan 0.000 0.492 140 T N 1.111 115.720 114.554 0.091 0.000 2.802 140 T HA -0.174 4.178 4.350 0.003 0.000 0.269 140 T C 2.079 176.747 174.700 -0.053 0.000 1.062 140 T CA 1.498 63.615 62.100 0.027 0.000 1.133 140 T CB -0.296 68.658 68.868 0.143 0.000 0.852 140 T HN 0.182 nan 8.240 nan 0.000 0.485 141 L N -0.198 120.993 121.223 -0.053 0.000 2.004 141 L HA 0.071 4.413 4.340 0.003 0.000 0.205 141 L C 2.754 179.548 176.870 -0.127 0.000 1.089 141 L CA 0.877 55.658 54.840 -0.097 0.000 0.756 141 L CB -0.344 41.641 42.059 -0.124 0.000 0.900 141 L HN -0.035 nan 8.230 nan 0.000 0.440 142 R N -0.245 120.173 120.500 -0.137 0.000 2.208 142 R HA -0.215 4.127 4.340 0.003 0.000 0.262 142 R C 2.155 178.364 176.300 -0.152 0.000 1.166 142 R CA 2.332 58.350 56.100 -0.136 0.000 0.987 142 R CB -1.034 29.194 30.300 -0.121 0.000 0.887 142 R HN 0.359 nan 8.270 nan 0.000 0.459 143 T N -0.758 113.666 114.554 -0.216 0.000 2.612 143 T HA -0.078 4.274 4.350 0.003 0.000 0.259 143 T C 1.670 176.299 174.700 -0.119 0.000 1.065 143 T CA 1.623 63.606 62.100 -0.195 0.000 1.167 143 T CB -0.326 68.385 68.868 -0.262 0.000 0.863 143 T HN 0.025 nan 8.240 nan 0.000 0.407 144 V N 0.971 120.823 119.914 -0.104 0.000 2.944 144 V HA 0.059 4.180 4.120 0.003 0.000 0.265 144 V C 1.546 177.596 176.094 -0.073 0.000 1.125 144 V CA 1.342 63.597 62.300 -0.075 0.000 1.145 144 V CB -1.726 30.057 31.823 -0.067 0.000 0.725 144 V HN 0.867 nan 8.190 nan 0.000 0.510 145 G N -1.254 107.496 108.800 -0.085 0.000 2.317 145 G HA2 0.070 4.032 3.960 0.003 0.000 0.196 145 G HA3 0.070 4.032 3.960 0.003 0.000 0.196 145 G C -0.327 174.523 174.900 -0.084 0.000 1.255 145 G CA -0.244 44.811 45.100 -0.075 0.000 1.243 145 G HN 0.982 nan 8.290 nan 0.000 0.535 146 V N 0.568 120.437 119.914 -0.075 0.000 3.419 146 V HA -0.098 4.024 4.120 0.003 0.000 0.488 146 V C 0.294 176.342 176.094 -0.077 0.000 0.682 146 V CA 1.003 63.255 62.300 -0.081 0.000 2.031 146 V CB -1.180 30.578 31.823 -0.109 0.000 2.473 146 V HN 1.479 nan 8.190 nan 0.000 0.503 147 D N 3.939 124.304 120.400 -0.060 0.000 2.364 147 D HA 0.220 4.862 4.640 0.003 0.000 0.236 147 D C 1.064 177.328 176.300 -0.060 0.000 1.221 147 D CA 0.245 54.214 54.000 -0.051 0.000 0.891 147 D CB 0.385 41.164 40.800 -0.034 0.000 1.190 147 D HN 0.677 nan 8.370 nan 0.000 0.449 148 R N 0.268 120.734 120.500 -0.056 0.000 2.193 148 R HA -0.091 4.251 4.340 0.003 0.000 0.213 148 R C 1.313 177.596 176.300 -0.027 0.000 1.055 148 R CA 0.798 56.861 56.100 -0.060 0.000 0.995 148 R CB 0.181 30.437 30.300 -0.073 0.000 0.893 148 R HN 0.425 nan 8.270 nan 0.000 0.459 149 E N 0.254 120.446 120.200 -0.013 0.000 2.072 149 E HA -0.126 4.225 4.350 0.003 0.000 0.190 149 E C 1.863 178.509 176.600 0.077 0.000 0.982 149 E CA 1.189 57.613 56.400 0.040 0.000 0.803 149 E CB -0.065 29.645 29.700 0.017 0.000 0.755 149 E HN 0.428 nan 8.360 nan 0.000 0.453 150 A N 1.379 124.209 122.820 0.016 0.000 1.902 150 A HA -0.142 4.180 4.320 0.003 0.000 0.217 150 A C 2.243 179.816 177.584 -0.019 0.000 1.181 150 A CA 1.024 53.059 52.037 -0.003 0.000 0.623 150 A CB -0.623 18.357 19.000 -0.034 0.000 0.818 150 A HN 0.147 nan 8.150 nan 0.000 0.443 151 I N -1.956 118.570 120.570 -0.073 0.000 2.315 151 I HA -0.202 3.970 4.170 0.003 0.000 0.248 151 I C 2.331 178.417 176.117 -0.053 0.000 1.117 151 I CA 1.294 62.464 61.300 -0.217 0.000 1.404 151 I CB -0.299 37.486 38.000 -0.358 0.000 1.071 151 I HN 0.425 nan 8.210 nan 0.000 0.419 152 F N 2.077 121.980 119.950 -0.077 0.000 2.113 152 F HA -0.220 4.308 4.527 0.003 0.000 0.297 152 F C 2.449 178.282 175.800 0.055 0.000 1.103 152 F CA 1.889 59.903 58.000 0.023 0.000 1.248 152 F CB -0.301 38.702 39.000 0.006 0.000 0.999 152 F HN -0.041 nan 8.300 nan 0.000 0.475 153 E N 0.385 120.629 120.200 0.072 0.000 2.118 153 E HA -0.187 4.165 4.350 0.003 0.000 0.195 153 E C 2.173 178.742 176.600 -0.052 0.000 0.992 153 E CA 1.445 57.815 56.400 -0.049 0.000 0.804 153 E CB -0.492 29.212 29.700 0.007 0.000 0.741 153 E HN 0.419 nan 8.360 nan 0.000 0.458 154 A N 0.200 123.040 122.820 0.033 0.000 1.902 154 A HA -0.136 4.186 4.320 0.003 0.000 0.217 154 A C 2.137 179.807 177.584 0.144 0.000 1.181 154 A CA 1.437 53.538 52.037 0.108 0.000 0.623 154 A CB -0.715 18.398 19.000 0.188 0.000 0.818 154 A HN 0.384 nan 8.150 nan 0.000 0.443 155 L N -0.073 121.283 121.223 0.221 0.000 2.046 155 L HA -0.122 4.220 4.340 0.003 0.000 0.208 155 L C 2.112 178.930 176.870 -0.086 0.000 1.077 155 L CA 2.240 57.155 54.840 0.125 0.000 0.747 155 L CB -0.581 41.606 42.059 0.214 0.000 0.896 155 L HN 0.345 nan 8.230 nan 0.000 0.432 156 K N -0.375 119.900 120.400 -0.207 0.000 2.097 156 K HA -0.108 4.214 4.320 0.003 0.000 0.206 156 K C 2.102 178.620 176.600 -0.138 0.000 1.049 156 K CA 1.331 57.475 56.287 -0.239 0.000 0.933 156 K CB -0.412 31.899 32.500 -0.316 0.000 0.717 156 K HN 0.502 nan 8.250 nan 0.000 0.442 157 A N 1.638 124.396 122.820 -0.104 0.000 1.858 157 A HA -0.122 4.200 4.320 0.003 0.000 0.216 157 A C 2.421 179.961 177.584 -0.073 0.000 1.190 157 A CA 1.864 53.846 52.037 -0.093 0.000 0.617 157 A CB -0.837 18.115 19.000 -0.081 0.000 0.827 157 A HN 0.323 nan 8.150 nan 0.000 0.443 158 A N -0.124 122.666 122.820 -0.050 0.000 1.883 158 A HA 0.100 4.422 4.320 0.003 0.000 0.217 158 A C 2.525 180.071 177.584 -0.063 0.000 1.186 158 A CA 2.382 54.387 52.037 -0.054 0.000 0.624 158 A CB -1.101 17.860 19.000 -0.065 0.000 0.822 158 A HN 1.117 nan 8.150 nan 0.000 0.444 159 A N -0.209 122.566 122.820 -0.074 0.000 1.902 159 A HA -0.076 4.246 4.320 0.003 0.000 0.217 159 A C 2.120 179.670 177.584 -0.057 0.000 1.181 159 A CA 1.584 53.580 52.037 -0.067 0.000 0.623 159 A CB -0.590 18.362 19.000 -0.080 0.000 0.818 159 A HN 0.515 nan 8.150 nan 0.000 0.443 160 I N -0.511 120.020 120.570 -0.066 0.000 2.353 160 I HA -0.162 4.009 4.170 0.003 0.000 0.248 160 I C 2.247 178.338 176.117 -0.045 0.000 1.119 160 I CA 0.751 62.018 61.300 -0.056 0.000 1.417 160 I CB -0.265 37.694 38.000 -0.068 0.000 1.078 160 I HN 0.130 nan 8.210 nan 0.000 0.421 161 V N 0.320 120.205 119.914 -0.050 0.000 2.343 161 V HA -0.268 3.854 4.120 0.003 0.000 0.247 161 V C 2.521 178.600 176.094 -0.026 0.000 1.051 161 V CA 2.160 64.437 62.300 -0.038 0.000 1.036 161 V CB -0.639 31.159 31.823 -0.043 0.000 0.654 161 V HN 0.384 nan 8.190 nan 0.000 0.451 162 S N 0.611 116.294 115.700 -0.029 0.000 2.382 162 S HA -0.119 4.353 4.470 0.003 0.000 0.228 162 S C 2.068 176.662 174.600 -0.011 0.000 1.027 162 S CA 1.324 59.512 58.200 -0.020 0.000 0.991 162 S CB -0.625 62.560 63.200 -0.026 0.000 0.823 162 S HN 0.699 nan 8.310 nan 0.000 0.469 163 G N 1.389 110.181 108.800 -0.013 0.000 2.402 163 G HA2 -0.128 3.834 3.960 0.003 0.000 0.216 163 G HA3 -0.128 3.834 3.960 0.003 0.000 0.216 163 G C 1.450 176.353 174.900 0.005 0.000 1.162 163 G CA 0.881 45.980 45.100 -0.002 0.000 0.777 163 G HN 0.417 nan 8.290 nan 0.000 0.539 164 V N 1.772 121.684 119.914 -0.003 0.000 2.255 164 V HA -0.172 3.950 4.120 0.003 0.000 0.247 164 V C 3.358 179.456 176.094 0.007 0.000 1.051 164 V CA 2.099 64.399 62.300 0.000 0.000 1.018 164 V CB -1.079 30.742 31.823 -0.003 0.000 0.641 164 V HN 0.476 nan 8.190 nan 0.000 0.445 165 A N -0.232 122.590 122.820 0.004 0.000 1.873 165 A HA -0.372 3.950 4.320 0.003 0.000 0.218 165 A C 2.213 179.807 177.584 0.015 0.000 1.193 165 A CA 2.634 54.675 52.037 0.007 0.000 0.629 165 A CB -0.708 18.294 19.000 0.002 0.000 0.826 165 A HN 0.575 nan 8.150 nan 0.000 0.447 166 Q N -0.259 119.551 119.800 0.017 0.000 2.061 166 Q HA -0.068 4.274 4.340 0.003 0.000 0.204 166 Q C 2.056 178.085 176.000 0.048 0.000 0.984 166 Q CA 2.538 58.357 55.803 0.027 0.000 0.846 166 Q CB -0.657 28.095 28.738 0.023 0.000 0.902 166 Q HN 0.565 nan 8.270 nan 0.000 0.421 167 A N -0.233 122.621 122.820 0.056 0.000 1.902 167 A HA -0.110 4.212 4.320 0.003 0.000 0.217 167 A C 1.930 179.555 177.584 0.069 0.000 1.181 167 A CA 1.384 53.476 52.037 0.091 0.000 0.623 167 A CB -0.679 18.358 19.000 0.063 0.000 0.818 167 A HN 0.436 nan 8.150 nan 0.000 0.443 168 L N -0.886 120.357 121.223 0.034 0.000 2.362 168 L HA 0.051 4.393 4.340 0.003 0.000 0.219 168 L C 2.201 179.090 176.870 0.033 0.000 1.134 168 L CA 1.395 56.248 54.840 0.023 0.000 0.807 168 L CB -0.469 41.597 42.059 0.011 0.000 0.927 168 L HN 0.374 nan 8.230 nan 0.000 0.447 169 A N -2.831 120.013 122.820 0.039 0.000 2.507 169 A HA 0.223 4.545 4.320 0.003 0.000 0.270 169 A C 1.708 179.319 177.584 0.045 0.000 1.318 169 A CA 0.658 52.716 52.037 0.034 0.000 0.924 169 A CB -0.325 18.690 19.000 0.024 0.000 1.061 169 A HN 0.258 nan 8.150 nan 0.000 0.516 170 T N -0.655 113.943 114.554 0.073 0.000 2.958 170 T HA 0.320 4.672 4.350 0.003 0.000 0.256 170 T C 0.719 175.488 174.700 0.115 0.000 0.983 170 T CA 0.496 62.650 62.100 0.089 0.000 0.924 170 T CB -0.418 68.528 68.868 0.129 0.000 1.136 170 T HN 0.523 nan 8.240 nan 0.000 0.506 171 I N 0.000 120.635 120.570 0.108 0.000 2.984 171 I HA 0.000 4.172 4.170 0.003 0.000 0.288 171 I CA 0.000 61.356 61.300 0.093 0.000 1.566 171 I CB 0.000 38.038 38.000 0.064 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494