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 1jbt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATWTcINQQL NPKTNKWEDK RLLYSQAKAE SNSHHAPLSD GKTGSSYPHW DATA SEQUENCE FTNGYDGNGK LIKGRTPIKF GKADcDRPPK HSQNGMGKDD HYLLEFPTFP DATA SEQUENCE DGHDYKFDSK KPKEDPGPAR VIYTYPNKVF cGIVAHQRGN QGDLRLcSH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.652 177.584 0.113 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 T N -2.889 111.730 114.554 0.108 0.000 3.705 2 T HA 0.537 4.887 4.350 0.000 0.000 0.342 2 T C -1.768 173.038 174.700 0.177 0.000 1.043 2 T CA -0.070 62.144 62.100 0.189 0.000 1.071 2 T CB 0.231 69.163 68.868 0.108 0.000 1.124 2 T HN 0.940 nan 8.240 nan 0.000 0.467 3 W N 2.207 123.612 121.300 0.176 0.000 2.390 3 W HA 0.546 5.206 4.660 0.000 0.000 0.312 3 W C 0.223 176.878 176.519 0.226 0.000 1.123 3 W CA -0.485 56.981 57.345 0.202 0.000 1.202 3 W CB 1.277 30.830 29.460 0.155 0.000 1.251 3 W HN 0.626 nan 8.180 nan 0.000 0.511 4 T N 3.122 117.884 114.554 0.348 0.000 2.728 4 T HA 0.383 4.733 4.350 0.000 0.000 0.296 4 T C -0.470 174.396 174.700 0.277 0.000 0.940 4 T CA -0.396 61.861 62.100 0.260 0.000 1.013 4 T CB 0.211 69.166 68.868 0.144 0.000 0.912 4 T HN 0.329 nan 8.240 nan 0.000 0.484 5 c N 4.403 123.182 118.600 0.299 0.000 2.379 5 c HA 0.591 5.161 4.570 0.000 0.000 0.323 5 c C 0.387 174.582 174.090 0.174 0.000 1.262 5 c CA -1.028 55.436 56.329 0.226 0.000 1.581 5 c CB -0.060 42.592 42.510 0.238 0.000 2.221 5 c HN 0.815 nan 8.230 nan 0.000 0.497 6 I N 4.261 124.902 120.570 0.117 0.000 2.359 6 I HA 0.426 4.596 4.170 0.000 0.000 0.294 6 I C -0.087 176.082 176.117 0.086 0.000 0.987 6 I CA 0.177 61.533 61.300 0.093 0.000 1.225 6 I CB 0.946 38.986 38.000 0.066 0.000 1.366 6 I HN 0.699 nan 8.210 nan 0.000 0.466 7 N N 5.516 124.273 118.700 0.096 0.000 2.367 7 N HA 0.196 4.937 4.740 0.000 0.000 0.278 7 N C -1.613 173.966 175.510 0.115 0.000 1.117 7 N CA -0.615 52.496 53.050 0.101 0.000 0.867 7 N CB 2.346 40.912 38.487 0.132 0.000 1.649 7 N HN 0.565 nan 8.380 nan 0.000 0.479 8 Q N 2.257 122.117 119.800 0.101 0.000 2.322 8 Q HA 0.265 4.606 4.340 0.000 0.000 0.256 8 Q C -0.717 175.526 176.000 0.405 0.000 0.960 8 Q CA -0.048 55.849 55.803 0.156 0.000 0.934 8 Q CB 1.528 30.216 28.738 -0.083 0.000 1.200 8 Q HN 0.422 nan 8.270 nan 0.000 0.435 9 Q N 2.007 122.062 119.800 0.425 0.000 2.365 9 Q HA 0.309 4.649 4.340 0.000 0.000 0.269 9 Q C -0.705 175.415 176.000 0.201 0.000 1.061 9 Q CA -0.951 55.071 55.803 0.367 0.000 0.816 9 Q CB 1.656 30.507 28.738 0.188 0.000 1.325 9 Q HN 0.472 nan 8.270 nan 0.000 0.446 10 L N 0.133 121.244 121.223 -0.187 0.000 2.480 10 L HA 0.302 4.643 4.340 0.000 0.000 0.243 10 L C -0.049 176.706 176.870 -0.191 0.000 1.315 10 L CA -0.375 54.202 54.840 -0.438 0.000 1.231 10 L CB -1.266 40.226 42.059 -0.945 0.000 1.444 10 L HN 0.471 nan 8.230 nan 0.000 0.409 11 N N 3.365 122.026 118.700 -0.065 0.000 1.994 11 N HA -0.112 4.629 4.740 0.000 0.000 0.282 11 N C -1.084 174.389 175.510 -0.061 0.000 1.372 11 N CA -0.161 52.870 53.050 -0.032 0.000 0.983 11 N CB 0.676 39.160 38.487 -0.004 0.000 1.390 11 N HN 0.444 nan 8.380 nan 0.000 0.481 12 P HA -0.201 nan 4.420 nan 0.000 0.223 12 P C -0.119 177.153 177.300 -0.046 0.000 1.144 12 P CA 1.272 64.334 63.100 -0.065 0.000 0.783 12 P CB 0.187 31.856 31.700 -0.052 0.000 0.771 13 K N -0.579 119.802 120.400 -0.033 0.000 2.706 13 K HA 0.118 4.438 4.320 0.000 0.000 0.217 13 K C 0.625 177.211 176.600 -0.023 0.000 1.019 13 K CA 0.357 56.630 56.287 -0.024 0.000 1.181 13 K CB 0.002 32.493 32.500 -0.015 0.000 0.940 13 K HN 0.140 nan 8.250 nan 0.000 0.491 14 T N -1.755 112.779 114.554 -0.034 0.000 3.904 14 T HA 0.034 4.385 4.350 0.000 0.000 0.301 14 T C 0.143 174.812 174.700 -0.053 0.000 0.910 14 T CA 0.089 62.169 62.100 -0.033 0.000 1.207 14 T CB 0.080 68.935 68.868 -0.021 0.000 1.036 14 T HN 0.336 nan 8.240 nan 0.000 0.462 15 N N -0.462 118.188 118.700 -0.084 0.000 2.664 15 N HA -0.118 4.622 4.740 0.000 0.000 0.174 15 N C -0.658 174.739 175.510 -0.189 0.000 1.639 15 N CA 0.621 53.592 53.050 -0.132 0.000 2.889 15 N CB -0.554 37.874 38.487 -0.099 0.000 1.294 15 N HN 0.164 nan 8.380 nan 0.000 0.929 16 K N 0.799 121.132 120.400 -0.112 0.000 2.286 16 K HA 0.084 4.404 4.320 0.000 0.000 0.256 16 K C -0.690 175.866 176.600 -0.074 0.000 0.999 16 K CA 0.339 56.580 56.287 -0.077 0.000 0.908 16 K CB 0.171 32.677 32.500 0.010 0.000 0.981 16 K HN 0.163 nan 8.250 nan 0.000 0.500 17 W N 2.146 123.453 121.300 0.012 0.000 2.507 17 W HA 0.103 4.764 4.660 0.000 0.000 0.334 17 W C -0.103 176.426 176.519 0.017 0.000 1.165 17 W CA -0.222 57.132 57.345 0.015 0.000 1.460 17 W CB 0.301 29.769 29.460 0.013 0.000 1.404 17 W HN 0.361 nan 8.180 nan 0.000 0.435 18 E N 2.159 122.539 120.200 0.300 0.000 2.214 18 E HA 0.123 4.473 4.350 0.000 0.000 0.274 18 E C -0.639 176.069 176.600 0.180 0.000 0.977 18 E CA -0.816 55.696 56.400 0.186 0.000 0.827 18 E CB 1.478 31.247 29.700 0.115 0.000 1.130 18 E HN 0.204 nan 8.360 nan 0.000 0.394 19 D N 3.088 123.560 120.400 0.120 0.000 2.563 19 D HA 0.090 4.730 4.640 0.000 0.000 0.222 19 D C -0.344 176.006 176.300 0.084 0.000 1.145 19 D CA 0.039 54.096 54.000 0.094 0.000 1.001 19 D CB 0.446 41.283 40.800 0.062 0.000 1.049 19 D HN 0.121 nan 8.370 nan 0.000 0.515 20 K N 0.800 121.259 120.400 0.099 0.000 2.276 20 K HA 0.184 4.504 4.320 0.000 0.000 0.259 20 K C 0.703 177.354 176.600 0.085 0.000 1.001 20 K CA -0.172 56.167 56.287 0.086 0.000 0.927 20 K CB 1.251 33.808 32.500 0.094 0.000 0.969 20 K HN 0.106 nan 8.250 nan 0.000 0.490 21 R N 3.139 123.684 120.500 0.074 0.000 2.415 21 R HA 0.218 4.558 4.340 0.000 0.000 0.292 21 R C -1.155 175.191 176.300 0.077 0.000 1.295 21 R CA -0.355 55.793 56.100 0.080 0.000 1.137 21 R CB 0.150 30.487 30.300 0.061 0.000 1.135 21 R HN 0.475 nan 8.270 nan 0.000 0.560 22 L N 4.704 125.996 121.223 0.115 0.000 2.326 22 L HA 0.402 4.742 4.340 0.000 0.000 0.278 22 L C -0.371 176.541 176.870 0.069 0.000 1.092 22 L CA -0.993 53.881 54.840 0.057 0.000 0.810 22 L CB 1.018 43.149 42.059 0.120 0.000 1.153 22 L HN 0.327 nan 8.230 nan 0.000 0.439 23 L N 3.934 125.093 121.223 -0.107 0.000 2.296 23 L HA 0.470 4.810 4.340 0.000 0.000 0.286 23 L C -0.599 176.165 176.870 -0.175 0.000 1.023 23 L CA -0.396 54.440 54.840 -0.007 0.000 0.812 23 L CB 0.678 42.743 42.059 0.010 0.000 1.223 23 L HN 0.416 nan 8.230 nan 0.000 0.421 24 Y N 0.262 120.652 120.300 0.150 0.000 2.393 24 Y HA 0.356 4.906 4.550 0.000 0.000 0.341 24 Y C 0.748 176.746 175.900 0.163 0.000 0.988 24 Y CA -0.655 57.523 58.100 0.129 0.000 1.078 24 Y CB 2.160 40.671 38.460 0.086 0.000 1.203 24 Y HN 0.583 nan 8.280 nan 0.000 0.453 25 S N 2.837 118.667 115.700 0.216 0.000 2.422 25 S HA 0.039 4.509 4.470 0.000 0.000 0.283 25 S C 1.107 175.780 174.600 0.120 0.000 1.163 25 S CA -0.437 57.854 58.200 0.152 0.000 1.054 25 S CB 0.741 63.989 63.200 0.080 0.000 0.967 25 S HN 0.926 nan 8.310 nan 0.000 0.499 26 Q N 4.714 124.604 119.800 0.150 0.000 2.112 26 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 26 Q C 2.135 178.023 176.000 -0.187 0.000 0.987 26 Q CA 1.914 57.680 55.803 -0.061 0.000 0.858 26 Q CB -0.466 28.292 28.738 0.033 0.000 0.905 26 Q HN 0.994 nan 8.270 nan 0.000 0.420 27 A N 1.198 123.978 122.820 -0.067 0.000 1.873 27 A HA -0.268 4.052 4.320 0.000 0.000 0.218 27 A C 1.980 179.541 177.584 -0.038 0.000 1.193 27 A CA 2.032 54.039 52.037 -0.050 0.000 0.629 27 A CB -0.551 18.446 19.000 -0.005 0.000 0.826 27 A HN 0.376 nan 8.150 nan 0.000 0.447 28 K N -0.487 119.908 120.400 -0.009 0.000 2.097 28 K HA -0.065 4.255 4.320 0.000 0.000 0.206 28 K C 2.305 178.897 176.600 -0.013 0.000 1.049 28 K CA 1.054 57.346 56.287 0.008 0.000 0.933 28 K CB -0.349 32.174 32.500 0.038 0.000 0.717 28 K HN 0.472 nan 8.250 nan 0.000 0.442 29 A N 1.861 124.649 122.820 -0.053 0.000 1.883 29 A HA -0.234 4.086 4.320 0.000 0.000 0.217 29 A C 1.927 179.432 177.584 -0.133 0.000 1.186 29 A CA 1.618 53.600 52.037 -0.091 0.000 0.624 29 A CB -0.405 18.502 19.000 -0.154 0.000 0.822 29 A HN 0.316 nan 8.150 nan 0.000 0.444 30 E N -0.479 119.612 120.200 -0.181 0.000 2.077 30 E HA -0.161 4.189 4.350 0.000 0.000 0.193 30 E C 2.304 178.873 176.600 -0.051 0.000 0.989 30 E CA 1.228 57.522 56.400 -0.176 0.000 0.800 30 E CB -0.265 29.381 29.700 -0.088 0.000 0.746 30 E HN 0.621 nan 8.360 nan 0.000 0.452 31 S N 0.968 116.721 115.700 0.089 0.000 2.365 31 S HA -0.267 4.203 4.470 0.000 0.000 0.225 31 S C 1.687 176.403 174.600 0.194 0.000 1.039 31 S CA 1.926 60.264 58.200 0.229 0.000 1.033 31 S CB -0.425 62.847 63.200 0.120 0.000 0.887 31 S HN 0.267 nan 8.310 nan 0.000 0.447 32 N N 0.773 119.481 118.700 0.013 0.000 2.018 32 N HA -0.152 4.588 4.740 0.000 0.000 0.196 32 N C 2.027 177.433 175.510 -0.174 0.000 1.043 32 N CA 1.805 54.850 53.050 -0.009 0.000 0.856 32 N CB -0.343 38.174 38.487 0.050 0.000 1.042 32 N HN 0.683 nan 8.380 nan 0.000 0.423 33 S N 0.135 115.593 115.700 -0.402 0.000 2.469 33 S HA -0.130 4.340 4.470 0.000 0.000 0.238 33 S C 1.418 175.600 174.600 -0.697 0.000 0.998 33 S CA 0.830 58.523 58.200 -0.845 0.000 0.957 33 S CB -0.343 61.979 63.200 -1.463 0.000 0.764 33 S HN 0.385 nan 8.310 nan 0.000 0.514 34 H N 0.637 119.553 119.070 -0.257 0.000 2.399 34 H HA 0.150 4.707 4.556 0.000 0.000 0.300 34 H C 1.664 176.847 175.328 -0.241 0.000 1.048 34 H CA 1.511 57.424 56.048 -0.224 0.000 1.370 34 H CB -0.579 29.065 29.762 -0.197 0.000 1.428 34 H HN 0.580 nan 8.280 nan 0.000 0.534 35 H N 0.519 119.530 119.070 -0.098 0.000 2.546 35 H HA 0.239 4.795 4.556 0.000 0.000 0.277 35 H C 0.797 175.961 175.328 -0.275 0.000 1.004 35 H CA 0.511 56.477 56.048 -0.137 0.000 1.231 35 H CB 0.132 29.827 29.762 -0.111 0.000 1.382 35 H HN 0.223 nan 8.280 nan 0.000 0.580 36 A N 2.239 124.878 122.820 -0.300 0.000 2.354 36 A HA 0.326 4.646 4.320 0.000 0.000 0.269 36 A C -1.961 175.496 177.584 -0.211 0.000 1.109 36 A CA -1.511 50.212 52.037 -0.523 0.000 0.800 36 A CB 0.299 18.615 19.000 -1.140 0.000 1.045 36 A HN 0.066 nan 8.150 nan 0.000 0.489 37 P HA 0.047 nan 4.420 nan 0.000 0.270 37 P C -0.368 177.014 177.300 0.136 0.000 1.223 37 P CA -0.101 63.088 63.100 0.148 0.000 0.785 37 P CB 0.763 32.663 31.700 0.334 0.000 0.923 38 L N 1.277 122.591 121.223 0.151 0.000 3.029 38 L HA 0.169 4.509 4.340 0.000 0.000 0.231 38 L C 0.522 177.555 176.870 0.272 0.000 1.327 38 L CA -0.033 54.923 54.840 0.193 0.000 1.166 38 L CB -0.435 41.691 42.059 0.112 0.000 1.532 38 L HN 0.476 nan 8.230 nan 0.000 0.473 39 S N -2.323 113.538 115.700 0.269 0.000 2.677 39 S HA 0.400 4.870 4.470 0.000 0.000 0.304 39 S C -0.548 174.220 174.600 0.280 0.000 1.108 39 S CA -0.868 57.488 58.200 0.260 0.000 0.944 39 S CB 2.054 65.380 63.200 0.208 0.000 1.127 39 S HN 0.195 nan 8.310 nan 0.000 0.511 40 D N 0.554 121.102 120.400 0.246 0.000 2.524 40 D HA 0.437 5.077 4.640 0.000 0.000 0.222 40 D C 1.138 177.585 176.300 0.246 0.000 1.142 40 D CA 0.569 54.739 54.000 0.283 0.000 0.973 40 D CB -0.460 40.493 40.800 0.255 0.000 1.025 40 D HN 1.079 nan 8.370 nan 0.000 0.519 41 G N 3.651 112.625 108.800 0.290 0.000 2.441 41 G HA2 -0.345 3.615 3.960 0.000 0.000 0.298 41 G HA3 -0.345 3.615 3.960 0.000 0.000 0.298 41 G C 0.610 175.603 174.900 0.155 0.000 0.949 41 G CA 0.334 45.581 45.100 0.245 0.000 1.072 41 G HN 0.567 nan 8.290 nan 0.000 0.512 42 K N 0.330 120.814 120.400 0.140 0.000 2.814 42 K HA 0.224 4.545 4.320 0.000 0.000 0.213 42 K C 1.137 177.780 176.600 0.071 0.000 1.113 42 K CA 0.430 56.770 56.287 0.089 0.000 1.145 42 K CB 0.428 32.973 32.500 0.074 0.000 0.948 42 K HN 0.537 nan 8.250 nan 0.000 0.464 43 T N -4.667 109.942 114.554 0.092 0.000 2.937 43 T HA 0.322 4.672 4.350 0.000 0.000 0.283 43 T C 1.447 176.178 174.700 0.052 0.000 1.012 43 T CA -0.629 61.495 62.100 0.039 0.000 0.997 43 T CB 1.714 70.626 68.868 0.073 0.000 1.136 43 T HN 0.094 nan 8.240 nan 0.000 0.551 44 G N 0.360 109.163 108.800 0.005 0.000 2.432 44 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 44 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 44 G C 1.722 176.690 174.900 0.114 0.000 1.135 44 G CA 1.097 46.221 45.100 0.039 0.000 0.767 44 G HN 0.970 nan 8.290 nan 0.000 0.550 45 S N -0.303 115.516 115.700 0.200 0.000 2.425 45 S HA 0.058 4.528 4.470 0.000 0.000 0.225 45 S C 1.623 176.422 174.600 0.332 0.000 1.024 45 S CA 1.482 59.895 58.200 0.355 0.000 0.951 45 S CB -0.142 63.428 63.200 0.617 0.000 0.796 45 S HN 1.571 nan 8.310 nan 0.000 0.498 46 S N -2.034 113.823 115.700 0.262 0.000 2.448 46 S HA -0.128 4.342 4.470 0.000 0.000 0.261 46 S C -0.354 174.324 174.600 0.130 0.000 1.385 46 S CA 0.015 58.297 58.200 0.137 0.000 1.130 46 S CB -2.687 60.518 63.200 0.008 0.000 1.414 46 S HN 0.654 nan 8.310 nan 0.000 0.685 47 Y N 2.384 122.935 120.300 0.418 0.000 2.509 47 Y HA 0.781 5.331 4.550 0.000 0.000 0.341 47 Y C -2.247 174.038 175.900 0.641 0.000 1.038 47 Y CA -1.976 56.381 58.100 0.428 0.000 1.089 47 Y CB 1.518 40.140 38.460 0.271 0.000 1.241 47 Y HN 0.034 nan 8.280 nan 0.000 0.468 48 P HA 0.209 nan 4.420 nan 0.000 0.276 48 P C -1.328 176.214 177.300 0.403 0.000 1.252 48 P CA 0.002 63.489 63.100 0.644 0.000 0.802 48 P CB 1.471 33.476 31.700 0.509 0.000 1.035 49 H N -2.237 117.032 119.070 0.331 0.000 3.037 49 H HA 0.350 4.906 4.556 0.000 0.000 0.355 49 H C -1.303 174.212 175.328 0.312 0.000 1.263 49 H CA -1.129 55.065 56.048 0.243 0.000 1.129 49 H CB -0.441 29.361 29.762 0.067 0.000 1.861 49 H HN 0.395 nan 8.280 nan 0.000 0.546 50 W N 3.807 125.341 121.300 0.390 0.000 2.409 50 W HA 0.152 4.812 4.660 0.000 0.000 0.338 50 W C -1.161 175.555 176.519 0.329 0.000 1.273 50 W CA -0.428 57.104 57.345 0.313 0.000 1.299 50 W CB -0.132 29.309 29.460 -0.032 0.000 1.192 50 W HN 0.506 nan 8.180 nan 0.000 0.565 51 F N 8.514 128.580 119.950 0.193 0.000 2.293 51 F HA 0.187 4.715 4.527 0.000 0.000 0.370 51 F C 1.742 177.372 175.800 -0.284 0.000 1.090 51 F CA -0.572 57.371 58.000 -0.095 0.000 1.133 51 F CB 0.335 39.352 39.000 0.027 0.000 1.360 51 F HN 0.454 nan 8.300 nan 0.000 0.489 52 T N 1.048 114.889 114.554 -1.189 0.000 2.737 52 T HA -0.222 4.128 4.350 0.000 0.000 0.269 52 T C 1.347 175.735 174.700 -0.520 0.000 1.040 52 T CA 1.602 63.125 62.100 -0.962 0.000 1.142 52 T CB -0.461 67.771 68.868 -1.061 0.000 0.861 52 T HN 0.671 nan 8.240 nan 0.000 0.456 53 N N 0.816 118.873 118.700 -1.071 0.000 2.741 53 N HA -0.182 4.559 4.740 0.000 0.000 0.250 53 N C 0.958 176.204 175.510 -0.441 0.000 1.115 53 N CA 1.624 54.166 53.050 -0.846 0.000 0.724 53 N CB -1.520 36.743 38.487 -0.374 0.000 1.090 53 N HN 1.291 nan 8.380 nan 0.000 0.558 54 G N -3.294 105.243 108.800 -0.438 0.000 2.232 54 G HA2 -0.317 3.643 3.960 0.000 0.000 0.226 54 G HA3 -0.317 3.643 3.960 0.000 0.000 0.226 54 G C 0.103 174.767 174.900 -0.394 0.000 0.996 54 G CA 0.266 45.131 45.100 -0.393 0.000 0.626 54 G HN 0.405 nan 8.290 nan 0.000 0.509 55 Y N 2.007 122.238 120.300 -0.114 0.000 2.340 55 Y HA 0.531 5.081 4.550 0.000 0.000 0.327 55 Y C 0.928 176.848 175.900 0.034 0.000 1.321 55 Y CA -0.165 57.933 58.100 -0.002 0.000 1.433 55 Y CB 0.665 39.180 38.460 0.091 0.000 1.373 55 Y HN 0.436 nan 8.280 nan 0.000 0.538 56 D N -1.927 118.683 120.400 0.349 0.000 2.525 56 D HA 0.359 4.999 4.640 0.000 0.000 0.249 56 D C 1.097 177.603 176.300 0.344 0.000 1.072 56 D CA -0.581 53.593 54.000 0.290 0.000 1.067 56 D CB 0.740 41.634 40.800 0.157 0.000 1.282 56 D HN 0.581 nan 8.370 nan 0.000 0.587 57 G N -0.663 108.294 108.800 0.262 0.000 2.479 57 G HA2 -0.261 3.700 3.960 0.000 0.000 0.220 57 G HA3 -0.261 3.700 3.960 0.000 0.000 0.220 57 G C 0.985 175.851 174.900 -0.057 0.000 1.115 57 G CA 0.477 45.589 45.100 0.021 0.000 0.757 57 G HN 0.452 nan 8.290 nan 0.000 0.560 58 N N 0.634 119.336 118.700 0.003 0.000 2.148 58 N HA 0.054 4.794 4.740 0.000 0.000 0.186 58 N C 1.858 177.338 175.510 -0.051 0.000 1.031 58 N CA 1.621 54.655 53.050 -0.028 0.000 0.848 58 N CB -0.051 38.440 38.487 0.007 0.000 1.005 58 N HN 0.450 nan 8.380 nan 0.000 0.427 59 G N 0.229 109.020 108.800 -0.014 0.000 2.425 59 G HA2 -0.172 3.788 3.960 0.000 0.000 0.177 59 G HA3 -0.172 3.788 3.960 0.000 0.000 0.177 59 G C 0.061 174.954 174.900 -0.012 0.000 0.999 59 G CA -0.327 44.698 45.100 -0.125 0.000 0.723 59 G HN 0.325 nan 8.290 nan 0.000 0.491 60 K N 0.684 121.157 120.400 0.122 0.000 2.258 60 K HA 0.607 4.927 4.320 0.000 0.000 0.264 60 K C 0.044 176.866 176.600 0.370 0.000 1.007 60 K CA -0.545 55.856 56.287 0.189 0.000 0.941 60 K CB 0.761 33.325 32.500 0.106 0.000 0.966 60 K HN 0.245 nan 8.250 nan 0.000 0.480 61 L N 5.510 126.908 121.223 0.292 0.000 2.275 61 L HA 0.371 4.711 4.340 0.000 0.000 0.288 61 L C -0.332 176.531 176.870 -0.010 0.000 1.046 61 L CA -0.694 54.194 54.840 0.079 0.000 0.805 61 L CB 0.755 42.762 42.059 -0.087 0.000 1.193 61 L HN 0.616 nan 8.230 nan 0.000 0.426 62 I N 3.482 124.013 120.570 -0.066 0.000 2.948 62 I HA -0.042 4.128 4.170 0.000 0.000 0.290 62 I C 0.666 176.741 176.117 -0.069 0.000 1.226 62 I CA -0.067 61.196 61.300 -0.061 0.000 1.413 62 I CB 0.147 38.092 38.000 -0.091 0.000 1.352 62 I HN 0.633 nan 8.210 nan 0.000 0.597 63 K N 3.325 123.696 120.400 -0.048 0.000 2.344 63 K HA 0.062 4.382 4.320 0.000 0.000 0.260 63 K C 1.000 177.566 176.600 -0.056 0.000 0.988 63 K CA 0.882 57.143 56.287 -0.043 0.000 0.909 63 K CB -0.082 32.399 32.500 -0.032 0.000 0.968 63 K HN 0.786 nan 8.250 nan 0.000 0.505 64 G N 2.411 111.183 108.800 -0.047 0.000 2.473 64 G HA2 -0.298 3.662 3.960 0.000 0.000 0.307 64 G HA3 -0.298 3.662 3.960 0.000 0.000 0.307 64 G C -0.152 174.708 174.900 -0.066 0.000 0.937 64 G CA 0.766 45.836 45.100 -0.049 0.000 0.947 64 G HN 0.355 nan 8.290 nan 0.000 0.513 65 R N -0.738 119.710 120.500 -0.087 0.000 2.832 65 R HA 0.775 5.115 4.340 0.000 0.000 0.271 65 R C -0.023 176.203 176.300 -0.122 0.000 0.996 65 R CA 0.175 56.203 56.100 -0.120 0.000 0.977 65 R CB 1.742 31.937 30.300 -0.175 0.000 1.168 65 R HN 0.498 nan 8.270 nan 0.000 0.482 66 T N -0.757 113.721 114.554 -0.128 0.000 3.355 66 T HA 0.373 4.723 4.350 0.000 0.000 0.324 66 T C -2.562 172.074 174.700 -0.106 0.000 0.932 66 T CA -1.536 60.503 62.100 -0.102 0.000 1.032 66 T CB 1.557 70.390 68.868 -0.058 0.000 1.027 66 T HN 0.218 nan 8.240 nan 0.000 0.456 67 P HA 0.215 nan 4.420 nan 0.000 0.271 67 P C 0.039 177.355 177.300 0.026 0.000 1.233 67 P CA -0.735 62.328 63.100 -0.061 0.000 0.795 67 P CB 0.436 32.134 31.700 -0.003 0.000 0.936 68 I N 1.113 121.745 120.570 0.103 0.000 2.529 68 I HA 0.034 4.204 4.170 0.000 0.000 0.284 68 I C 1.134 177.236 176.117 -0.026 0.000 1.082 68 I CA -0.049 61.226 61.300 -0.042 0.000 1.406 68 I CB 0.016 37.858 38.000 -0.262 0.000 1.405 68 I HN 0.388 nan 8.210 nan 0.000 0.548 69 K N 5.558 125.906 120.400 -0.086 0.000 2.121 69 K HA 0.075 4.396 4.320 0.000 0.000 0.235 69 K C 0.660 177.237 176.600 -0.039 0.000 1.200 69 K CA -0.084 56.201 56.287 -0.003 0.000 1.115 69 K CB -0.099 32.401 32.500 -0.000 0.000 1.474 69 K HN 0.352 nan 8.250 nan 0.000 0.295 70 F N 0.743 120.739 119.950 0.077 0.000 2.146 70 F HA -0.080 4.447 4.527 0.000 0.000 0.298 70 F C 2.017 177.866 175.800 0.082 0.000 1.096 70 F CA 1.713 59.754 58.000 0.069 0.000 1.275 70 F CB 0.052 39.079 39.000 0.045 0.000 1.008 70 F HN 0.769 nan 8.300 nan 0.000 0.480 71 G N -0.145 108.810 108.800 0.259 0.000 3.355 71 G HA2 -0.259 3.701 3.960 0.000 0.000 0.247 71 G HA3 -0.259 3.701 3.960 0.000 0.000 0.247 71 G C -0.006 174.992 174.900 0.163 0.000 1.818 71 G CA -0.244 44.966 45.100 0.183 0.000 1.309 71 G HN 0.420 nan 8.290 nan 0.000 0.546 72 K N 1.995 122.490 120.400 0.159 0.000 2.550 72 K HA 0.488 4.809 4.320 0.000 0.000 0.280 72 K C 0.806 177.454 176.600 0.079 0.000 0.987 72 K CA 0.454 56.806 56.287 0.109 0.000 1.048 72 K CB 0.598 33.160 32.500 0.104 0.000 0.879 72 K HN 1.486 nan 8.250 nan 0.000 0.491 73 A N 2.844 125.695 122.820 0.052 0.000 2.339 73 A HA -0.001 4.319 4.320 0.000 0.000 0.272 73 A C 0.418 177.999 177.584 -0.005 0.000 1.182 73 A CA 0.759 52.812 52.037 0.027 0.000 0.819 73 A CB -0.222 18.785 19.000 0.013 0.000 1.115 73 A HN 1.080 nan 8.150 nan 0.000 0.512 74 D N -2.526 117.854 120.400 -0.034 0.000 4.173 74 D HA -0.244 4.397 4.640 0.000 0.000 0.206 74 D C 1.313 177.573 176.300 -0.067 0.000 1.143 74 D CA 2.293 56.252 54.000 -0.068 0.000 2.351 74 D CB -2.023 38.739 40.800 -0.064 0.000 1.180 74 D HN 0.598 nan 8.370 nan 0.000 0.409 75 c N 1.218 119.756 118.600 -0.103 0.000 2.403 75 c HA -0.140 4.431 4.570 0.000 0.000 0.277 75 c C 1.776 175.806 174.090 -0.100 0.000 1.248 75 c CA 1.317 57.502 56.329 -0.240 0.000 1.762 75 c CB -0.793 41.482 42.510 -0.392 0.000 2.014 75 c HN 0.396 nan 8.230 nan 0.000 0.486 76 D N -0.431 119.995 120.400 0.042 0.000 2.369 76 D HA 0.032 4.672 4.640 0.000 0.000 0.211 76 D C 0.921 177.284 176.300 0.104 0.000 1.077 76 D CA 0.078 54.166 54.000 0.147 0.000 0.842 76 D CB -0.182 40.724 40.800 0.177 0.000 0.947 76 D HN 0.551 nan 8.370 nan 0.000 0.509 77 R N 2.401 122.918 120.500 0.030 0.000 2.248 77 R HA 0.208 4.548 4.340 0.000 0.000 0.328 77 R C -2.600 173.662 176.300 -0.062 0.000 1.067 77 R CA -1.346 54.745 56.100 -0.016 0.000 0.924 77 R CB 0.503 30.765 30.300 -0.064 0.000 1.013 77 R HN -0.297 nan 8.270 nan 0.000 0.454 78 P HA -0.080 nan 4.420 nan 0.000 0.259 78 P C -2.335 174.853 177.300 -0.187 0.000 1.155 78 P CA -0.324 62.438 63.100 -0.564 0.000 0.759 78 P CB 0.284 31.723 31.700 -0.435 0.000 0.753 79 P HA 0.183 nan 4.420 nan 0.000 0.277 79 P C -0.667 176.446 177.300 -0.313 0.000 1.276 79 P CA -0.009 63.057 63.100 -0.057 0.000 0.788 79 P CB 0.772 32.522 31.700 0.082 0.000 1.114 80 K N 0.834 120.860 120.400 -0.624 0.000 2.690 80 K HA 0.253 4.573 4.320 0.000 0.000 0.243 80 K C -1.286 174.976 176.600 -0.563 0.000 0.982 80 K CA -0.344 55.613 56.287 -0.549 0.000 0.955 80 K CB -0.079 32.044 32.500 -0.628 0.000 1.185 80 K HN 0.619 nan 8.250 nan 0.000 0.467 81 H N 1.240 119.880 119.070 -0.717 0.000 2.481 81 H HA 0.487 5.044 4.556 0.000 0.000 0.333 81 H C -1.121 173.785 175.328 -0.703 0.000 1.066 81 H CA -0.179 55.233 56.048 -1.061 0.000 1.209 81 H CB 1.279 29.848 29.762 -1.988 0.000 1.445 81 H HN 0.328 nan 8.280 nan 0.000 0.488 82 S N 5.580 120.700 115.700 -0.967 0.000 2.640 82 S HA 0.135 4.605 4.470 0.000 0.000 0.320 82 S C 0.652 174.953 174.600 -0.500 0.000 1.097 82 S CA -0.685 57.195 58.200 -0.533 0.000 1.092 82 S CB 1.974 64.952 63.200 -0.369 0.000 0.988 82 S HN 0.789 nan 8.310 nan 0.000 0.470 83 Q N 2.962 122.622 119.800 -0.233 0.000 2.687 83 Q HA -0.433 3.908 4.340 0.000 0.000 0.467 83 Q C 1.521 177.446 176.000 -0.125 0.000 0.501 83 Q CA 2.618 58.355 55.803 -0.110 0.000 1.020 83 Q CB -0.995 27.693 28.738 -0.084 0.000 1.707 83 Q HN 1.006 nan 8.270 nan 0.000 1.103 84 N N 0.551 119.166 118.700 -0.142 0.000 2.588 84 N HA -0.073 4.667 4.740 0.000 0.000 0.190 84 N C 1.258 176.653 175.510 -0.192 0.000 1.094 84 N CA 1.004 53.992 53.050 -0.104 0.000 0.921 84 N CB -0.157 38.287 38.487 -0.072 0.000 0.959 84 N HN 0.672 nan 8.380 nan 0.000 0.448 85 G N 0.758 109.249 108.800 -0.516 0.000 2.304 85 G HA2 -0.367 3.593 3.960 0.000 0.000 0.252 85 G HA3 -0.367 3.593 3.960 0.000 0.000 0.252 85 G C 0.522 175.065 174.900 -0.596 0.000 1.014 85 G CA 0.577 45.105 45.100 -0.953 0.000 0.619 85 G HN 0.407 nan 8.290 nan 0.000 0.525 86 M N 2.473 121.917 119.600 -0.261 0.000 3.435 86 M HA 0.366 4.846 4.480 0.000 0.000 0.205 86 M C 1.312 177.572 176.300 -0.068 0.000 1.324 86 M CA 0.443 55.708 55.300 -0.057 0.000 1.455 86 M CB 0.126 32.740 32.600 0.024 0.000 1.240 86 M HN 0.301 nan 8.290 nan 0.000 0.477 87 G N 1.417 110.116 108.800 -0.169 0.000 2.334 87 G HA2 0.071 4.031 3.960 0.000 0.000 0.261 87 G HA3 0.071 4.031 3.960 0.000 0.000 0.261 87 G C 0.911 175.801 174.900 -0.017 0.000 1.257 87 G CA -0.554 44.467 45.100 -0.132 0.000 0.935 87 G HN 0.769 nan 8.290 nan 0.000 0.480 88 K N 1.133 121.526 120.400 -0.010 0.000 2.444 88 K HA -0.137 4.183 4.320 0.000 0.000 0.200 88 K C 0.391 177.009 176.600 0.030 0.000 1.045 88 K CA 1.981 58.279 56.287 0.018 0.000 0.934 88 K CB 0.245 32.746 32.500 0.002 0.000 0.756 88 K HN 0.400 nan 8.250 nan 0.000 0.477 89 D N 0.023 120.432 120.400 0.016 0.000 2.480 89 D HA 0.048 4.689 4.640 0.000 0.000 0.243 89 D C -0.407 175.926 176.300 0.055 0.000 1.120 89 D CA -0.189 53.831 54.000 0.033 0.000 0.835 89 D CB 0.168 40.971 40.800 0.006 0.000 1.204 89 D HN 0.149 nan 8.370 nan 0.000 0.513 90 D N 1.566 121.966 120.400 0.001 0.000 2.406 90 D HA 0.063 4.704 4.640 0.000 0.000 0.234 90 D C 0.297 176.722 176.300 0.208 0.000 1.196 90 D CA 1.002 54.968 54.000 -0.056 0.000 0.881 90 D CB 0.378 41.042 40.800 -0.226 0.000 1.205 90 D HN 0.318 nan 8.370 nan 0.000 0.453 91 H N -1.379 117.826 119.070 0.225 0.000 3.128 91 H HA 0.506 5.062 4.556 0.000 0.000 0.336 91 H C -1.414 174.080 175.328 0.275 0.000 1.026 91 H CA -0.991 55.218 56.048 0.269 0.000 1.376 91 H CB -0.177 29.648 29.762 0.105 0.000 1.882 91 H HN 0.472 nan 8.280 nan 0.000 0.479 92 Y N 0.536 120.906 120.300 0.117 0.000 2.764 92 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 92 Y C -1.906 174.066 175.900 0.121 0.000 1.280 92 Y CA -1.875 56.246 58.100 0.036 0.000 1.065 92 Y CB 1.218 39.528 38.460 -0.251 0.000 1.319 92 Y HN 0.550 nan 8.280 nan 0.000 0.453 93 L N 3.019 124.395 121.223 0.256 0.000 2.292 93 L HA 0.493 4.833 4.340 0.000 0.000 0.284 93 L C -0.487 176.497 176.870 0.191 0.000 1.065 93 L CA -0.556 54.355 54.840 0.117 0.000 0.806 93 L CB 1.224 43.406 42.059 0.205 0.000 1.175 93 L HN 0.512 nan 8.230 nan 0.000 0.431 94 L N 3.178 124.268 121.223 -0.220 0.000 2.332 94 L HA 0.561 4.901 4.340 0.000 0.000 0.269 94 L C -0.107 176.591 176.870 -0.286 0.000 1.016 94 L CA -0.571 54.122 54.840 -0.245 0.000 0.809 94 L CB 2.037 43.716 42.059 -0.634 0.000 1.280 94 L HN 0.676 nan 8.230 nan 0.000 0.447 95 E N 1.039 121.206 120.200 -0.056 0.000 2.314 95 E HA 0.553 4.903 4.350 0.000 0.000 0.272 95 E C -1.869 174.845 176.600 0.189 0.000 0.884 95 E CA -0.619 55.758 56.400 -0.037 0.000 0.753 95 E CB 2.814 32.431 29.700 -0.138 0.000 1.213 95 E HN 0.323 nan 8.360 nan 0.000 0.432 96 F N 1.996 121.915 119.950 -0.052 0.000 2.619 96 F HA 0.475 5.002 4.527 0.000 0.000 0.308 96 F C -2.815 172.723 175.800 -0.437 0.000 1.097 96 F CA -2.223 55.698 58.000 -0.133 0.000 0.953 96 F CB 2.462 41.510 39.000 0.079 0.000 1.287 96 F HN 0.318 nan 8.300 nan 0.000 0.446 97 P HA 0.240 nan 4.420 nan 0.000 0.271 97 P C -1.138 175.541 177.300 -1.035 0.000 1.216 97 P CA 0.091 62.407 63.100 -1.307 0.000 0.776 97 P CB 1.094 31.729 31.700 -1.775 0.000 0.881 98 T N 2.554 116.494 114.554 -1.023 0.000 2.933 98 T HA 0.723 5.074 4.350 0.000 0.000 0.305 98 T C -1.580 172.719 174.700 -0.668 0.000 1.092 98 T CA -0.432 61.284 62.100 -0.641 0.000 1.008 98 T CB 0.257 68.945 68.868 -0.299 0.000 1.102 98 T HN 0.031 nan 8.240 nan 0.000 0.469 99 F N 3.063 123.092 119.950 0.132 0.000 2.593 99 F HA 0.475 5.002 4.527 0.000 0.000 0.320 99 F C -1.670 174.191 175.800 0.102 0.000 1.060 99 F CA -2.324 55.824 58.000 0.246 0.000 0.940 99 F CB 1.339 40.452 39.000 0.188 0.000 1.268 99 F HN 0.331 nan 8.300 nan 0.000 0.475 100 P HA -0.193 nan 4.420 nan 0.000 0.216 100 P C 0.722 178.022 177.300 0.001 0.000 1.153 100 P CA 1.778 64.720 63.100 -0.263 0.000 0.858 100 P CB 0.032 31.542 31.700 -0.318 0.000 0.789 101 D N -1.308 119.157 120.400 0.109 0.000 2.338 101 D HA 0.006 4.647 4.640 0.000 0.000 0.239 101 D C 1.071 177.482 176.300 0.185 0.000 1.095 101 D CA 0.596 54.663 54.000 0.111 0.000 0.888 101 D CB -1.245 39.597 40.800 0.070 0.000 0.899 101 D HN 0.138 nan 8.370 nan 0.000 0.525 102 G N 2.704 111.632 108.800 0.213 0.000 2.451 102 G HA2 -0.310 3.650 3.960 0.000 0.000 0.296 102 G HA3 -0.310 3.650 3.960 0.000 0.000 0.296 102 G C 0.410 175.415 174.900 0.175 0.000 0.922 102 G CA 0.716 45.925 45.100 0.182 0.000 1.074 102 G HN 0.796 nan 8.290 nan 0.000 0.509 103 H N -0.873 118.284 119.070 0.145 0.000 2.505 103 H HA 0.513 5.069 4.556 0.000 0.000 0.355 103 H C -0.407 175.018 175.328 0.162 0.000 1.179 103 H CA -0.863 55.233 56.048 0.080 0.000 1.343 103 H CB 1.218 30.986 29.762 0.011 0.000 1.501 103 H HN 0.132 nan 8.280 nan 0.000 0.569 104 D N 1.081 121.512 120.400 0.053 0.000 2.350 104 D HA 0.002 4.642 4.640 0.000 0.000 0.249 104 D C -0.291 176.087 176.300 0.130 0.000 1.119 104 D CA -0.054 53.978 54.000 0.054 0.000 0.886 104 D CB 0.812 41.593 40.800 -0.032 0.000 1.195 104 D HN 0.436 nan 8.370 nan 0.000 0.437 105 Y N 1.943 122.304 120.300 0.102 0.000 2.511 105 Y HA -0.001 4.549 4.550 0.000 0.000 0.332 105 Y C 0.577 176.613 175.900 0.226 0.000 1.177 105 Y CA 0.002 58.163 58.100 0.100 0.000 1.422 105 Y CB 0.566 38.878 38.460 -0.247 0.000 1.271 105 Y HN 0.111 nan 8.280 nan 0.000 0.550 106 K N 8.190 128.325 120.400 -0.442 0.000 2.449 106 K HA 0.045 4.366 4.320 0.000 0.000 0.237 106 K C 0.841 177.331 176.600 -0.183 0.000 1.265 106 K CA 0.123 56.306 56.287 -0.174 0.000 1.193 106 K CB -1.096 31.308 32.500 -0.160 0.000 1.515 106 K HN 0.752 nan 8.250 nan 0.000 0.259 107 F N -1.034 118.831 119.950 -0.142 0.000 2.323 107 F HA -0.231 4.296 4.527 0.000 0.000 0.301 107 F C 0.598 176.509 175.800 0.185 0.000 1.060 107 F CA 0.670 58.814 58.000 0.241 0.000 1.398 107 F CB 0.141 39.480 39.000 0.564 0.000 1.075 107 F HN 0.211 nan 8.300 nan 0.000 0.540 108 D N 0.451 120.806 120.400 -0.074 0.000 2.398 108 D HA 0.039 4.679 4.640 0.000 0.000 0.210 108 D C 0.187 176.446 176.300 -0.068 0.000 1.094 108 D CA 0.231 54.083 54.000 -0.247 0.000 0.839 108 D CB 0.735 41.218 40.800 -0.529 0.000 0.963 108 D HN 0.159 nan 8.370 nan 0.000 0.506 109 S N 1.497 117.191 115.700 -0.009 0.000 2.466 109 S HA 0.213 4.684 4.470 0.000 0.000 0.313 109 S C -0.131 174.494 174.600 0.042 0.000 1.078 109 S CA -0.760 57.445 58.200 0.007 0.000 1.115 109 S CB 0.101 63.303 63.200 0.002 0.000 1.006 109 S HN 0.076 nan 8.310 nan 0.000 0.487 110 K N 3.002 123.430 120.400 0.047 0.000 2.098 110 K HA 0.492 4.812 4.320 0.000 0.000 0.258 110 K C -0.667 175.961 176.600 0.047 0.000 0.973 110 K CA -0.855 55.472 56.287 0.067 0.000 0.898 110 K CB 0.465 33.004 32.500 0.064 0.000 1.057 110 K HN 0.374 nan 8.250 nan 0.000 0.447 111 K N 1.173 121.603 120.400 0.050 0.000 4.868 111 K HA -0.107 4.213 4.320 0.000 0.000 0.314 111 K C -2.354 174.263 176.600 0.029 0.000 0.932 111 K CA 0.294 56.603 56.287 0.037 0.000 0.998 111 K CB -0.952 31.566 32.500 0.029 0.000 1.704 111 K HN 0.696 nan 8.250 nan 0.000 0.426 112 P HA 0.166 nan 4.420 nan 0.000 0.294 112 P C -0.978 176.355 177.300 0.054 0.000 1.294 112 P CA -0.681 62.443 63.100 0.040 0.000 0.827 112 P CB 1.478 33.196 31.700 0.031 0.000 0.992 113 K N 2.494 122.942 120.400 0.080 0.000 2.378 113 K HA 0.050 4.371 4.320 0.000 0.000 0.288 113 K C 0.405 177.088 176.600 0.139 0.000 1.057 113 K CA -0.106 56.255 56.287 0.123 0.000 0.971 113 K CB 0.043 32.638 32.500 0.159 0.000 0.975 113 K HN 0.340 nan 8.250 nan 0.000 0.475 114 E N 3.653 123.925 120.200 0.120 0.000 2.493 114 E HA -0.129 4.221 4.350 0.000 0.000 0.255 114 E C -0.764 176.030 176.600 0.323 0.000 0.999 114 E CA 0.036 56.520 56.400 0.140 0.000 0.934 114 E CB 0.434 30.127 29.700 -0.012 0.000 0.940 114 E HN 0.625 nan 8.360 nan 0.000 0.473 115 D N 6.362 126.906 120.400 0.241 0.000 2.412 115 D HA -0.025 4.615 4.640 0.000 0.000 0.257 115 D C -1.436 175.075 176.300 0.351 0.000 1.217 115 D CA -1.447 52.702 54.000 0.248 0.000 0.897 115 D CB 0.983 41.883 40.800 0.166 0.000 1.132 115 D HN 0.264 nan 8.370 nan 0.000 0.493 116 P HA 0.041 nan 4.420 nan 0.000 0.234 116 P C 0.773 178.035 177.300 -0.064 0.000 1.167 116 P CA 0.679 63.691 63.100 -0.147 0.000 0.763 116 P CB -0.046 31.382 31.700 -0.453 0.000 0.835 117 G N 1.597 110.505 108.800 0.179 0.000 2.697 117 G HA2 -0.214 3.746 3.960 0.000 0.000 0.240 117 G HA3 -0.214 3.746 3.960 0.000 0.000 0.240 117 G C -1.903 173.028 174.900 0.050 0.000 1.346 117 G CA 0.150 45.357 45.100 0.179 0.000 0.887 117 G HN 0.114 nan 8.290 nan 0.000 0.569 118 P HA 0.364 nan 4.420 nan 0.000 0.232 118 P C 0.744 177.945 177.300 -0.166 0.000 1.170 118 P CA 1.650 64.785 63.100 0.058 0.000 0.824 118 P CB 0.435 32.208 31.700 0.122 0.000 0.896 119 A N 0.659 123.306 122.820 -0.288 0.000 2.294 119 A HA 0.746 5.066 4.320 0.000 0.000 0.330 119 A C 0.037 177.250 177.584 -0.620 0.000 1.133 119 A CA -0.450 51.276 52.037 -0.518 0.000 0.836 119 A CB 1.055 19.567 19.000 -0.814 0.000 1.190 119 A HN -0.097 nan 8.150 nan 0.000 0.492 120 R N -0.012 120.129 120.500 -0.599 0.000 2.707 120 R HA 0.485 4.826 4.340 0.000 0.000 0.272 120 R C -1.597 174.453 176.300 -0.417 0.000 1.011 120 R CA -0.717 55.068 56.100 -0.525 0.000 0.893 120 R CB 1.479 31.484 30.300 -0.491 0.000 1.233 120 R HN 0.654 nan 8.270 nan 0.000 0.464 121 V N 3.426 123.201 119.914 -0.232 0.000 2.407 121 V HA 0.456 4.576 4.120 0.000 0.000 0.278 121 V C -0.638 175.483 176.094 0.045 0.000 1.037 121 V CA -0.631 61.622 62.300 -0.078 0.000 0.900 121 V CB 0.971 32.816 31.823 0.037 0.000 0.983 121 V HN 0.540 nan 8.190 nan 0.000 0.459 122 I N 9.324 129.835 120.570 -0.098 0.000 2.336 122 I HA 0.567 4.737 4.170 0.000 0.000 0.292 122 I C -0.464 175.624 176.117 -0.048 0.000 0.991 122 I CA -0.116 61.109 61.300 -0.125 0.000 1.227 122 I CB 1.258 39.142 38.000 -0.193 0.000 1.366 122 I HN 0.715 nan 8.210 nan 0.000 0.466 123 Y N 2.017 122.217 120.300 -0.166 0.000 2.562 123 Y HA 0.785 5.335 4.550 0.000 0.000 0.345 123 Y C 0.177 176.007 175.900 -0.115 0.000 1.045 123 Y CA -1.870 56.138 58.100 -0.152 0.000 1.028 123 Y CB 0.125 38.529 38.460 -0.094 0.000 1.297 123 Y HN 0.613 nan 8.280 nan 0.000 0.463 124 T N -0.899 113.626 114.554 -0.047 0.000 2.802 124 T HA 0.326 4.676 4.350 0.000 0.000 0.305 124 T C -1.125 173.525 174.700 -0.083 0.000 1.053 124 T CA -0.039 62.009 62.100 -0.086 0.000 1.058 124 T CB 0.778 69.619 68.868 -0.045 0.000 0.988 124 T HN 0.779 nan 8.240 nan 0.000 0.539 125 Y N 2.356 122.499 120.300 -0.262 0.000 2.409 125 Y HA 0.511 5.061 4.550 0.000 0.000 0.343 125 Y C -2.215 173.611 175.900 -0.123 0.000 0.973 125 Y CA -2.597 55.315 58.100 -0.315 0.000 1.064 125 Y CB 2.641 40.587 38.460 -0.856 0.000 1.207 125 Y HN 0.494 nan 8.280 nan 0.000 0.452 126 P HA 0.155 nan 4.420 nan 0.000 0.263 126 P C -0.558 176.503 177.300 -0.398 0.000 1.448 126 P CA 0.329 62.790 63.100 -1.065 0.000 0.983 126 P CB 0.486 31.451 31.700 -1.224 0.000 1.481 127 N N 1.288 119.868 118.700 -0.200 0.000 2.398 127 N HA 0.015 4.755 4.740 0.000 0.000 0.188 127 N C 0.265 175.777 175.510 0.004 0.000 1.122 127 N CA 0.132 53.134 53.050 -0.079 0.000 0.866 127 N CB -0.192 38.266 38.487 -0.049 0.000 0.970 127 N HN 0.167 nan 8.380 nan 0.000 0.462 128 K N 0.260 120.690 120.400 0.049 0.000 3.257 128 K HA -0.121 4.199 4.320 0.000 0.000 0.270 128 K C -0.933 175.741 176.600 0.123 0.000 0.984 128 K CA 0.111 56.498 56.287 0.167 0.000 0.739 128 K CB -1.638 30.883 32.500 0.035 0.000 1.351 128 K HN -0.054 nan 8.250 nan 0.000 0.463 129 V N 2.328 122.306 119.914 0.108 0.000 2.389 129 V HA 0.130 4.250 4.120 0.000 0.000 0.264 129 V C 0.459 176.628 176.094 0.125 0.000 1.049 129 V CA -0.523 61.837 62.300 0.101 0.000 0.932 129 V CB 0.108 31.956 31.823 0.041 0.000 1.011 129 V HN 0.267 nan 8.190 nan 0.000 0.475 130 F N 5.040 125.013 119.950 0.038 0.000 2.623 130 F HA 0.017 4.544 4.527 0.000 0.000 0.383 130 F C 1.086 176.909 175.800 0.039 0.000 1.077 130 F CA 0.321 58.338 58.000 0.029 0.000 1.268 130 F CB 0.522 39.532 39.000 0.016 0.000 1.053 130 F HN 0.556 nan 8.300 nan 0.000 0.571 131 c N 3.511 121.577 118.600 -0.891 0.000 2.478 131 c HA 0.696 5.266 4.570 0.000 0.000 0.397 131 c C 0.970 174.658 174.090 -0.670 0.000 1.360 131 c CA 0.359 56.309 56.329 -0.631 0.000 2.191 131 c CB -0.339 41.736 42.510 -0.725 0.000 2.654 131 c HN 1.113 nan 8.230 nan 0.000 0.548 132 G N -0.417 107.622 108.800 -1.269 0.000 2.321 132 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 132 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 132 G C -2.028 172.283 174.900 -0.982 0.000 1.287 132 G CA -0.453 43.975 45.100 -1.120 0.000 0.846 132 G HN 0.054 nan 8.290 nan 0.000 0.508 133 I N 1.529 121.374 120.570 -1.209 0.000 2.476 133 I HA 0.423 4.593 4.170 0.000 0.000 0.281 133 I C 0.328 176.102 176.117 -0.572 0.000 1.040 133 I CA -0.988 59.827 61.300 -0.808 0.000 1.094 133 I CB 1.560 39.019 38.000 -0.903 0.000 1.219 133 I HN 0.562 nan 8.210 nan 0.000 0.450 134 V N 3.350 122.979 119.914 -0.475 0.000 3.096 134 V HA 1.040 5.160 4.120 0.000 0.000 0.319 134 V C -0.096 175.754 176.094 -0.408 0.000 1.082 134 V CA -0.323 61.752 62.300 -0.376 0.000 1.022 134 V CB 1.769 33.371 31.823 -0.368 0.000 1.103 134 V HN 0.770 nan 8.190 nan 0.000 0.455 135 A N 0.391 123.021 122.820 -0.317 0.000 2.612 135 A HA 0.676 4.996 4.320 0.000 0.000 0.293 135 A C -0.862 176.591 177.584 -0.218 0.000 1.075 135 A CA -0.786 51.061 52.037 -0.317 0.000 0.680 135 A CB 1.039 19.910 19.000 -0.215 0.000 1.279 135 A HN 1.069 nan 8.150 nan 0.000 0.411 136 H N 0.734 119.763 119.070 -0.067 0.000 2.690 136 H HA 0.182 4.738 4.556 0.000 0.000 0.365 136 H C 0.784 176.103 175.328 -0.016 0.000 1.142 136 H CA 0.538 56.569 56.048 -0.029 0.000 1.417 136 H CB 1.072 30.829 29.762 -0.009 0.000 1.446 136 H HN 0.763 nan 8.280 nan 0.000 0.599 137 Q N 1.206 121.079 119.800 0.122 0.000 2.123 137 Q HA 0.029 4.369 4.340 0.000 0.000 0.196 137 Q C -0.013 175.997 176.000 0.017 0.000 0.958 137 Q CA 0.899 56.728 55.803 0.045 0.000 0.841 137 Q CB 0.402 29.145 28.738 0.007 0.000 0.915 137 Q HN 0.355 nan 8.270 nan 0.000 0.455 138 R N -0.106 120.390 120.500 -0.008 0.000 2.393 138 R HA 0.462 4.802 4.340 0.000 0.000 0.315 138 R C 0.101 176.428 176.300 0.045 0.000 0.952 138 R CA 0.330 56.382 56.100 -0.080 0.000 0.842 138 R CB 1.648 31.803 30.300 -0.242 0.000 1.163 138 R HN 0.303 nan 8.270 nan 0.000 0.450 139 G N 2.416 111.329 108.800 0.188 0.000 2.575 139 G HA2 -0.385 3.575 3.960 0.000 0.000 0.267 139 G HA3 -0.385 3.575 3.960 0.000 0.000 0.267 139 G C -0.186 174.807 174.900 0.155 0.000 1.264 139 G CA 0.162 45.404 45.100 0.236 0.000 0.935 139 G HN 0.792 nan 8.290 nan 0.000 0.568 140 N N 1.212 119.976 118.700 0.107 0.000 2.389 140 N HA 0.278 5.018 4.740 0.000 0.000 0.260 140 N C 0.270 175.715 175.510 -0.108 0.000 1.191 140 N CA 0.184 53.311 53.050 0.128 0.000 0.885 140 N CB 0.485 39.053 38.487 0.136 0.000 1.162 140 N HN 0.753 nan 8.380 nan 0.000 0.512 141 Q N 0.171 119.681 119.800 -0.483 0.000 2.615 141 Q HA 0.676 5.016 4.340 0.000 0.000 0.298 141 Q C 0.154 175.616 176.000 -0.897 0.000 1.023 141 Q CA -0.566 54.788 55.803 -0.748 0.000 0.768 141 Q CB 1.082 29.678 28.738 -0.237 0.000 1.500 141 Q HN 0.087 nan 8.270 nan 0.000 0.441 142 G N 0.954 109.465 108.800 -0.482 0.000 2.512 142 G HA2 -0.168 3.792 3.960 0.000 0.000 0.210 142 G HA3 -0.168 3.792 3.960 0.000 0.000 0.210 142 G C -1.313 173.646 174.900 0.098 0.000 1.295 142 G CA -0.136 44.871 45.100 -0.154 0.000 0.934 142 G HN 0.939 nan 8.290 nan 0.000 0.554 143 D N 0.358 120.840 120.400 0.137 0.000 2.312 143 D HA 0.498 5.138 4.640 0.000 0.000 0.252 143 D C 1.112 177.538 176.300 0.209 0.000 1.150 143 D CA -0.324 53.771 54.000 0.158 0.000 0.870 143 D CB 0.413 41.251 40.800 0.064 0.000 1.153 143 D HN 0.538 nan 8.370 nan 0.000 0.457 144 L N 4.291 125.603 121.223 0.149 0.000 2.439 144 L HA 0.404 4.744 4.340 0.000 0.000 0.269 144 L C 0.510 177.384 176.870 0.005 0.000 1.179 144 L CA -0.356 54.477 54.840 -0.011 0.000 0.828 144 L CB 0.465 42.494 42.059 -0.049 0.000 1.106 144 L HN 0.366 nan 8.230 nan 0.000 0.467 145 R N 2.571 123.031 120.500 -0.065 0.000 2.651 145 R HA 0.423 4.763 4.340 0.000 0.000 0.278 145 R C -1.230 175.005 176.300 -0.107 0.000 1.010 145 R CA -1.078 54.989 56.100 -0.055 0.000 0.896 145 R CB 1.750 32.034 30.300 -0.026 0.000 1.211 145 R HN 0.345 nan 8.270 nan 0.000 0.456 146 L N 2.319 123.470 121.223 -0.121 0.000 2.361 146 L HA 0.248 4.588 4.340 0.000 0.000 0.278 146 L C -0.317 176.556 176.870 0.005 0.000 1.113 146 L CA 0.014 54.768 54.840 -0.144 0.000 0.849 146 L CB 0.314 42.229 42.059 -0.240 0.000 1.155 146 L HN 0.645 nan 8.230 nan 0.000 0.452 147 c N 2.559 121.208 118.600 0.081 0.000 2.563 147 c HA 0.574 5.144 4.570 0.000 0.000 0.358 147 c C 1.064 175.383 174.090 0.382 0.000 1.336 147 c CA -0.555 55.902 56.329 0.212 0.000 2.454 147 c CB 0.495 43.145 42.510 0.234 0.000 2.448 147 c HN 0.976 nan 8.230 nan 0.000 0.670 148 S N 1.097 116.963 115.700 0.277 0.000 2.661 148 S HA 0.703 5.173 4.470 0.000 0.000 0.265 148 S C -0.416 174.298 174.600 0.190 0.000 1.225 148 S CA -0.085 58.249 58.200 0.224 0.000 0.986 148 S CB 0.603 63.859 63.200 0.094 0.000 1.008 148 S HN 1.109 nan 8.310 nan 0.000 0.565 149 H N 0.000 118.907 119.070 -0.271 0.000 2.539 149 H HA 0.000 4.556 4.556 0.000 0.000 0.296 149 H CA 0.000 55.776 56.048 -0.454 0.000 1.023 149 H CB 0.000 29.040 29.762 -1.204 0.000 1.292 149 H HN 0.000 nan 8.280 nan 0.000 0.496