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 1g1r_1_C DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.323 176.519 -0.326 0.000 1.175 1 W CA 0.000 57.251 57.345 -0.156 0.000 1.226 1 W CB 0.000 29.411 29.460 -0.082 0.000 1.126 2 T N -1.163 113.406 114.554 0.025 0.000 2.848 2 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 2 T C -1.366 172.949 174.700 -0.642 0.000 0.995 2 T CA -0.480 61.492 62.100 -0.212 0.000 0.970 2 T CB 1.606 70.500 68.868 0.042 0.000 0.976 2 T HN 0.351 nan 8.240 nan 0.000 0.441 3 Y N 2.313 122.418 120.300 -0.325 0.000 2.301 3 Y HA 0.568 5.118 4.550 -0.000 0.000 0.325 3 Y C 1.049 176.689 175.900 -0.434 0.000 1.203 3 Y CA -0.488 57.362 58.100 -0.417 0.000 1.255 3 Y CB 0.845 39.246 38.460 -0.098 0.000 1.232 3 Y HN 0.710 nan 8.280 nan 0.000 0.501 4 H N 1.177 120.304 119.070 0.096 0.000 3.017 4 H HA 0.408 4.964 4.556 -0.000 0.000 0.346 4 H C -1.568 173.934 175.328 0.290 0.000 1.286 4 H CA -1.232 54.827 56.048 0.019 0.000 1.120 4 H CB 1.826 31.270 29.762 -0.531 0.000 1.860 4 H HN 0.701 nan 8.280 nan 0.000 0.542 5 Y N -0.964 119.564 120.300 0.380 0.000 2.571 5 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 5 Y C -0.567 175.592 175.900 0.432 0.000 1.076 5 Y CA -1.111 57.251 58.100 0.437 0.000 1.029 5 Y CB 1.337 40.087 38.460 0.484 0.000 1.308 5 Y HN 0.630 nan 8.280 nan 0.000 0.461 6 S N -0.057 115.908 115.700 0.442 0.000 2.585 6 S HA 0.292 4.762 4.470 -0.000 0.000 0.277 6 S C 0.735 175.507 174.600 0.286 0.000 1.241 6 S CA 0.046 58.312 58.200 0.109 0.000 1.041 6 S CB 1.211 64.028 63.200 -0.638 0.000 0.987 6 S HN 1.186 nan 8.310 nan 0.000 0.512 7 T N -0.824 113.828 114.554 0.163 0.000 3.129 7 T HA 0.260 4.609 4.350 -0.000 0.000 0.251 7 T C 0.226 175.015 174.700 0.148 0.000 1.117 7 T CA 0.102 62.359 62.100 0.262 0.000 1.034 7 T CB -0.462 68.494 68.868 0.146 0.000 0.968 7 T HN 0.623 nan 8.240 nan 0.000 0.526 8 K N 1.089 121.394 120.400 -0.159 0.000 2.397 8 K HA 0.696 5.016 4.320 -0.000 0.000 0.253 8 K C -0.693 175.230 176.600 -1.129 0.000 0.932 8 K CA -0.878 55.061 56.287 -0.581 0.000 0.795 8 K CB 2.212 34.374 32.500 -0.563 0.000 1.159 8 K HN 0.208 nan 8.250 nan 0.000 0.424 9 A N 2.836 124.844 122.820 -1.352 0.000 2.511 9 A HA 0.315 4.635 4.320 -0.000 0.000 0.242 9 A C -1.046 176.059 177.584 -0.798 0.000 1.069 9 A CA 0.677 52.029 52.037 -1.142 0.000 0.763 9 A CB -0.107 18.392 19.000 -0.835 0.000 1.001 9 A HN 0.594 nan 8.150 nan 0.000 0.498 10 Y N -0.267 119.853 120.300 -0.299 0.000 2.728 10 Y HA 0.479 5.029 4.550 -0.000 0.000 0.330 10 Y C 0.674 176.667 175.900 0.155 0.000 1.234 10 Y CA -0.580 57.471 58.100 -0.081 0.000 1.070 10 Y CB 1.255 39.670 38.460 -0.075 0.000 1.300 10 Y HN 0.837 nan 8.280 nan 0.000 0.467 11 S N -0.163 115.808 115.700 0.452 0.000 2.580 11 S HA 0.019 4.489 4.470 -0.000 0.000 0.274 11 S C 0.759 175.694 174.600 0.558 0.000 1.329 11 S CA -0.443 58.080 58.200 0.537 0.000 1.036 11 S CB 0.410 63.809 63.200 0.332 0.000 0.919 11 S HN 0.792 nan 8.310 nan 0.000 0.515 12 W N 4.022 125.500 121.300 0.296 0.000 2.290 12 W HA -0.279 4.381 4.660 -0.000 0.000 0.323 12 W C 1.996 178.477 176.519 -0.064 0.000 1.260 12 W CA 2.350 59.477 57.345 -0.364 0.000 1.266 12 W CB -0.569 28.427 29.460 -0.774 0.000 1.149 12 W HN 0.832 nan 8.180 nan 0.000 0.482 13 N N 0.193 119.087 118.700 0.323 0.000 2.036 13 N HA -0.257 4.483 4.740 -0.000 0.000 0.195 13 N C 1.684 177.210 175.510 0.026 0.000 1.037 13 N CA 2.579 55.748 53.050 0.199 0.000 0.855 13 N CB -0.926 37.678 38.487 0.194 0.000 1.033 13 N HN 0.295 nan 8.380 nan 0.000 0.423 14 I N 1.128 121.721 120.570 0.037 0.000 2.113 14 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 14 I C 2.353 178.456 176.117 -0.023 0.000 1.070 14 I CA 0.881 62.152 61.300 -0.048 0.000 1.332 14 I CB -0.455 37.452 38.000 -0.155 0.000 1.044 14 I HN 0.017 nan 8.210 nan 0.000 0.402 15 S N 0.365 116.089 115.700 0.041 0.000 2.372 15 S HA -0.310 4.160 4.470 -0.000 0.000 0.227 15 S C 2.064 176.658 174.600 -0.010 0.000 1.044 15 S CA 1.855 60.108 58.200 0.088 0.000 1.050 15 S CB -0.535 62.774 63.200 0.182 0.000 0.901 15 S HN 0.355 nan 8.310 nan 0.000 0.447 16 R N 1.444 121.775 120.500 -0.282 0.000 2.083 16 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 16 R C 2.626 178.857 176.300 -0.115 0.000 1.137 16 R CA 2.044 57.952 56.100 -0.319 0.000 0.951 16 R CB -0.547 29.428 30.300 -0.542 0.000 0.851 16 R HN 0.424 nan 8.270 nan 0.000 0.434 17 K N 0.199 120.551 120.400 -0.080 0.000 2.074 17 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 17 K C 1.853 178.437 176.600 -0.027 0.000 1.048 17 K CA 1.898 58.156 56.287 -0.048 0.000 0.926 17 K CB -1.530 30.946 32.500 -0.040 0.000 0.713 17 K HN 0.568 nan 8.250 nan 0.000 0.444 18 Y N 0.416 120.662 120.300 -0.090 0.000 2.097 18 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 18 Y C 2.650 178.507 175.900 -0.072 0.000 1.152 18 Y CA 1.733 59.794 58.100 -0.066 0.000 1.136 18 Y CB -0.625 37.840 38.460 0.010 0.000 0.975 18 Y HN 0.367 nan 8.280 nan 0.000 0.498 19 c N 0.745 119.388 118.600 0.072 0.000 2.413 19 c HA -0.238 4.332 4.570 -0.000 0.000 0.277 19 c C 2.637 176.649 174.090 -0.129 0.000 1.228 19 c CA 1.560 57.925 56.329 0.060 0.000 1.731 19 c CB -1.259 41.355 42.510 0.175 0.000 2.042 19 c HN 0.641 nan 8.230 nan 0.000 0.468 20 Q N 0.337 120.072 119.800 -0.109 0.000 2.152 20 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 20 Q C 1.836 177.729 176.000 -0.179 0.000 0.985 20 Q CA 1.310 57.040 55.803 -0.121 0.000 0.863 20 Q CB -0.349 28.340 28.738 -0.082 0.000 0.904 20 Q HN 0.718 nan 8.270 nan 0.000 0.422 21 N N 0.057 118.611 118.700 -0.245 0.000 2.446 21 N HA -0.046 4.694 4.740 -0.000 0.000 0.179 21 N C 1.236 176.526 175.510 -0.366 0.000 1.054 21 N CA 0.567 53.463 53.050 -0.257 0.000 0.905 21 N CB 0.310 38.667 38.487 -0.217 0.000 0.973 21 N HN 0.308 nan 8.380 nan 0.000 0.448 22 R N -1.651 118.475 120.500 -0.623 0.000 2.344 22 R HA 0.182 4.522 4.340 -0.000 0.000 0.209 22 R C 0.273 176.089 176.300 -0.806 0.000 0.886 22 R CA 0.229 55.812 56.100 -0.862 0.000 1.040 22 R CB 0.282 29.757 30.300 -1.375 0.000 1.114 22 R HN 0.067 nan 8.270 nan 0.000 0.547 23 Y N -0.504 119.709 120.300 -0.145 0.000 3.051 23 Y HA 0.408 4.958 4.550 0.000 0.000 0.243 23 Y C 1.602 177.408 175.900 -0.157 0.000 2.263 23 Y CA -0.660 57.383 58.100 -0.094 0.000 0.905 23 Y CB 0.040 38.509 38.460 0.015 0.000 1.570 23 Y HN -0.340 nan 8.280 nan 0.000 0.494 24 T N -1.004 113.513 114.554 -0.062 0.000 3.056 24 T HA 0.257 4.607 4.350 -0.000 0.000 0.243 24 T C -0.472 174.069 174.700 -0.265 0.000 0.995 24 T CA 0.808 62.749 62.100 -0.264 0.000 1.091 24 T CB 0.561 69.115 68.868 -0.522 0.000 0.990 24 T HN 0.448 nan 8.240 nan 0.000 0.464 25 D N -1.159 119.056 120.400 -0.308 0.000 2.926 25 D HA 0.125 4.765 4.640 -0.000 0.000 0.321 25 D C -1.590 174.767 176.300 0.095 0.000 1.325 25 D CA -0.530 53.434 54.000 -0.060 0.000 0.735 25 D CB 0.429 41.273 40.800 0.073 0.000 1.291 25 D HN -0.003 nan 8.370 nan 0.000 0.445 26 L N 1.858 123.182 121.223 0.168 0.000 2.462 26 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 26 L C 0.902 177.964 176.870 0.319 0.000 1.166 26 L CA -0.558 54.406 54.840 0.206 0.000 0.880 26 L CB 0.624 42.720 42.059 0.063 0.000 1.142 26 L HN 0.254 nan 8.230 nan 0.000 0.473 27 V N 1.595 121.660 119.914 0.251 0.000 3.005 27 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 27 V C 0.480 176.427 176.094 -0.245 0.000 1.344 27 V CA -0.197 62.058 62.300 -0.075 0.000 1.410 27 V CB -0.348 31.401 31.823 -0.124 0.000 0.913 27 V HN 0.878 nan 8.190 nan 0.000 0.525 28 A N 5.224 127.595 122.820 -0.748 0.000 2.374 28 A HA 0.832 5.152 4.320 -0.000 0.000 0.305 28 A C -0.614 176.266 177.584 -1.172 0.000 1.053 28 A CA -0.864 50.638 52.037 -0.891 0.000 0.726 28 A CB 1.162 19.782 19.000 -0.633 0.000 1.229 28 A HN 0.865 nan 8.150 nan 0.000 0.431 29 I N 1.694 121.194 120.570 -1.783 0.000 2.428 29 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 29 I C 0.940 176.716 176.117 -0.567 0.000 0.985 29 I CA -0.199 60.636 61.300 -0.774 0.000 1.260 29 I CB 1.807 39.614 38.000 -0.323 0.000 1.389 29 I HN 0.862 nan 8.210 nan 0.000 0.484 30 Q N 3.614 123.328 119.800 -0.142 0.000 2.378 30 Q HA 0.148 4.488 4.340 -0.000 0.000 0.229 30 Q C -0.577 175.418 176.000 -0.008 0.000 0.882 30 Q CA 0.252 56.008 55.803 -0.078 0.000 0.936 30 Q CB 0.538 29.239 28.738 -0.062 0.000 1.092 30 Q HN 0.856 nan 8.270 nan 0.000 0.535 31 N N -2.037 116.674 118.700 0.018 0.000 3.227 31 N HA 0.112 4.852 4.740 -0.000 0.000 0.241 31 N C -0.253 175.277 175.510 0.032 0.000 1.480 31 N CA -0.676 52.389 53.050 0.025 0.000 0.886 31 N CB 0.527 39.018 38.487 0.006 0.000 1.406 31 N HN -0.391 nan 8.380 nan 0.000 0.514 32 K N 0.200 120.608 120.400 0.013 0.000 2.063 32 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 32 K C 0.846 177.461 176.600 0.024 0.000 1.048 32 K CA 1.303 57.592 56.287 0.003 0.000 0.928 32 K CB -0.805 31.683 32.500 -0.021 0.000 0.713 32 K HN 0.535 nan 8.250 nan 0.000 0.442 33 N N 1.735 120.454 118.700 0.031 0.000 2.049 33 N HA -0.222 4.518 4.740 -0.000 0.000 0.198 33 N C 1.620 177.188 175.510 0.096 0.000 1.030 33 N CA 1.695 54.778 53.050 0.054 0.000 0.870 33 N CB -0.386 38.126 38.487 0.041 0.000 1.045 33 N HN 0.494 nan 8.380 nan 0.000 0.434 34 E N 0.698 120.958 120.200 0.101 0.000 2.077 34 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 34 E C 2.176 178.809 176.600 0.055 0.000 0.989 34 E CA 0.550 57.032 56.400 0.136 0.000 0.800 34 E CB -0.211 29.604 29.700 0.192 0.000 0.746 34 E HN 0.392 nan 8.360 nan 0.000 0.452 35 I N 2.023 122.621 120.570 0.046 0.000 2.163 35 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 35 I C 2.598 178.719 176.117 0.007 0.000 1.085 35 I CA 1.464 62.782 61.300 0.031 0.000 1.347 35 I CB -0.347 37.684 38.000 0.052 0.000 1.044 35 I HN 0.171 nan 8.210 nan 0.000 0.408 36 D N 0.199 120.615 120.400 0.026 0.000 2.092 36 D HA -0.297 4.343 4.640 -0.000 0.000 0.193 36 D C 2.145 178.457 176.300 0.020 0.000 0.994 36 D CA 1.778 55.788 54.000 0.017 0.000 0.828 36 D CB -0.254 40.566 40.800 0.033 0.000 0.963 36 D HN 0.322 nan 8.370 nan 0.000 0.450 37 Y N 1.441 121.719 120.300 -0.037 0.000 2.049 37 Y HA -0.229 4.321 4.550 -0.000 0.000 0.277 37 Y C 2.599 178.436 175.900 -0.105 0.000 1.143 37 Y CA 1.651 59.732 58.100 -0.031 0.000 1.115 37 Y CB -0.611 37.871 38.460 0.036 0.000 0.975 37 Y HN -0.036 nan 8.280 nan 0.000 0.487 38 L N 0.096 121.318 121.223 -0.002 0.000 1.978 38 L HA -0.374 3.966 4.340 -0.000 0.000 0.218 38 L C 2.306 179.024 176.870 -0.252 0.000 1.075 38 L CA 2.231 56.938 54.840 -0.222 0.000 0.767 38 L CB -0.988 40.870 42.059 -0.336 0.000 0.890 38 L HN 0.359 nan 8.230 nan 0.000 0.434 39 N N 0.398 118.990 118.700 -0.179 0.000 2.272 39 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 39 N C 1.681 177.087 175.510 -0.172 0.000 1.014 39 N CA 1.415 54.367 53.050 -0.163 0.000 0.870 39 N CB 0.029 38.465 38.487 -0.085 0.000 0.975 39 N HN 0.407 nan 8.380 nan 0.000 0.433 40 K N -0.399 119.879 120.400 -0.204 0.000 2.356 40 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 40 K C 1.510 177.953 176.600 -0.263 0.000 1.037 40 K CA 1.001 57.161 56.287 -0.211 0.000 1.014 40 K CB 0.225 32.605 32.500 -0.199 0.000 0.815 40 K HN 0.190 nan 8.250 nan 0.000 0.507 41 V N -0.573 119.135 119.914 -0.342 0.000 2.581 41 V HA 0.218 4.338 4.120 -0.000 0.000 0.240 41 V C 1.095 177.074 176.094 -0.193 0.000 1.054 41 V CA -0.265 61.868 62.300 -0.279 0.000 1.076 41 V CB -0.570 31.045 31.823 -0.347 0.000 0.748 41 V HN 0.062 nan 8.190 nan 0.000 0.474 42 L N 3.613 124.672 121.223 -0.274 0.000 2.490 42 L HA 0.285 4.625 4.340 -0.000 0.000 0.274 42 L C -1.794 174.863 176.870 -0.355 0.000 1.201 42 L CA -1.368 53.223 54.840 -0.415 0.000 0.869 42 L CB -0.156 41.464 42.059 -0.732 0.000 1.123 42 L HN 0.218 nan 8.230 nan 0.000 0.484 43 P HA -0.010 nan 4.420 nan 0.000 0.277 43 P C -1.231 175.884 177.300 -0.309 0.000 1.276 43 P CA -0.374 62.556 63.100 -0.285 0.000 0.788 43 P CB 0.570 32.090 31.700 -0.301 0.000 1.114 44 Y N 0.472 120.596 120.300 -0.294 0.000 2.316 44 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 44 Y C -0.911 174.841 175.900 -0.246 0.000 1.083 44 Y CA 0.209 58.202 58.100 -0.179 0.000 1.206 44 Y CB 0.292 38.711 38.460 -0.068 0.000 1.195 44 Y HN 0.180 nan 8.280 nan 0.000 0.497 45 Y N 3.719 123.315 120.300 -1.174 0.000 2.331 45 Y HA 0.150 4.700 4.550 0.000 0.000 0.326 45 Y C 1.069 176.196 175.900 -1.288 0.000 1.020 45 Y CA -1.288 56.254 58.100 -0.930 0.000 1.136 45 Y CB 1.786 39.819 38.460 -0.711 0.000 1.157 45 Y HN 0.709 nan 8.280 nan 0.000 0.444 46 S N 0.036 115.347 115.700 -0.648 0.000 2.461 46 S HA -0.199 4.271 4.470 -0.000 0.000 0.246 46 S C 1.365 175.413 174.600 -0.919 0.000 1.007 46 S CA 1.790 59.694 58.200 -0.492 0.000 0.976 46 S CB -0.294 62.849 63.200 -0.096 0.000 0.763 46 S HN 0.599 nan 8.310 nan 0.000 0.508 47 S N -1.047 114.202 115.700 -0.753 0.000 2.524 47 S HA 0.364 4.834 4.470 -0.000 0.000 0.215 47 S C 0.156 174.479 174.600 -0.461 0.000 0.986 47 S CA -0.510 57.332 58.200 -0.597 0.000 0.911 47 S CB -0.632 62.347 63.200 -0.369 0.000 0.805 47 S HN 0.552 nan 8.310 nan 0.000 0.501 48 Y N -0.344 119.890 120.300 -0.109 0.000 2.513 48 Y HA -0.232 4.318 4.550 -0.000 0.000 0.386 48 Y C -0.230 175.726 175.900 0.094 0.000 1.687 48 Y CA -0.682 57.468 58.100 0.082 0.000 1.426 48 Y CB -1.436 37.097 38.460 0.122 0.000 2.055 48 Y HN 0.277 nan 8.280 nan 0.000 0.260 49 Y N -1.944 118.476 120.300 0.200 0.000 2.528 49 Y HA 0.422 4.972 4.550 -0.000 0.000 0.335 49 Y C -0.235 175.802 175.900 0.229 0.000 1.093 49 Y CA -1.979 56.216 58.100 0.159 0.000 1.134 49 Y CB 0.938 39.491 38.460 0.154 0.000 1.253 49 Y HN 0.513 nan 8.280 nan 0.000 0.478 50 W N 4.976 126.478 121.300 0.336 0.000 2.387 50 W HA 0.488 5.148 4.660 -0.000 0.000 0.310 50 W C -0.050 176.598 176.519 0.215 0.000 1.181 50 W CA -0.569 56.941 57.345 0.275 0.000 1.333 50 W CB 0.656 30.244 29.460 0.214 0.000 1.286 50 W HN 0.372 nan 8.180 nan 0.000 0.455 51 I N 1.750 122.593 120.570 0.456 0.000 2.472 51 I HA 0.604 4.774 4.170 -0.000 0.000 0.290 51 I C 0.821 177.110 176.117 0.286 0.000 1.016 51 I CA -0.464 60.972 61.300 0.226 0.000 1.348 51 I CB 1.277 39.248 38.000 -0.048 0.000 1.417 51 I HN 0.467 nan 8.210 nan 0.000 0.521 52 G N 7.729 116.702 108.800 0.288 0.000 2.985 52 G HA2 0.415 4.375 3.960 -0.000 0.000 0.282 52 G HA3 0.415 4.375 3.960 -0.000 0.000 0.282 52 G C -0.475 174.650 174.900 0.375 0.000 0.791 52 G CA -0.271 45.042 45.100 0.354 0.000 1.934 52 G HN 0.703 nan 8.290 nan 0.000 0.563 53 I N 0.969 121.633 120.570 0.157 0.000 2.534 53 I HA 0.609 4.779 4.170 -0.000 0.000 0.288 53 I C -1.092 175.021 176.117 -0.007 0.000 1.077 53 I CA -1.090 60.081 61.300 -0.216 0.000 1.051 53 I CB 1.860 39.230 38.000 -1.049 0.000 1.234 53 I HN 0.151 nan 8.210 nan 0.000 0.425 54 R N 4.937 125.486 120.500 0.082 0.000 2.960 54 R HA 0.551 4.891 4.340 -0.000 0.000 0.249 54 R C -1.312 175.078 176.300 0.151 0.000 1.192 54 R CA -0.989 55.154 56.100 0.072 0.000 1.035 54 R CB 1.616 31.845 30.300 -0.118 0.000 1.234 54 R HN 0.550 nan 8.270 nan 0.000 0.493 55 K N 1.143 121.417 120.400 -0.209 0.000 2.450 55 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 55 K C -0.746 175.646 176.600 -0.347 0.000 0.953 55 K CA -0.243 55.719 56.287 -0.542 0.000 0.844 55 K CB 0.502 32.295 32.500 -1.180 0.000 1.103 55 K HN 0.704 nan 8.250 nan 0.000 0.429 56 N N 2.016 120.568 118.700 -0.248 0.000 3.040 56 N HA 0.160 4.900 4.740 -0.000 0.000 0.305 56 N C -1.074 174.331 175.510 -0.175 0.000 1.611 56 N CA -0.281 52.668 53.050 -0.169 0.000 1.049 56 N CB 0.335 38.767 38.487 -0.090 0.000 1.342 56 N HN 0.837 nan 8.380 nan 0.000 0.497 57 N N 1.422 119.982 118.700 -0.233 0.000 3.351 57 N HA -0.212 4.528 4.740 -0.000 0.000 0.282 57 N C 0.694 176.080 175.510 -0.207 0.000 1.898 57 N CA 0.596 53.524 53.050 -0.203 0.000 2.037 57 N CB -1.593 36.815 38.487 -0.131 0.000 0.724 57 N HN 0.702 nan 8.380 nan 0.000 0.535 58 K N -1.648 118.607 120.400 -0.241 0.000 6.037 58 K HA -0.229 4.091 4.320 -0.000 0.000 0.421 58 K C 0.709 177.201 176.600 -0.180 0.000 0.497 58 K CA 2.771 58.941 56.287 -0.195 0.000 1.749 58 K CB -1.277 31.161 32.500 -0.104 0.000 1.119 58 K HN 1.115 nan 8.250 nan 0.000 0.698 59 T N 0.332 114.799 114.554 -0.146 0.000 2.756 59 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 59 T C -0.427 174.247 174.700 -0.044 0.000 0.985 59 T CA -0.574 61.505 62.100 -0.035 0.000 0.955 59 T CB 0.270 69.149 68.868 0.019 0.000 0.930 59 T HN 0.176 nan 8.240 nan 0.000 0.451 60 W N 2.328 123.624 121.300 -0.006 0.000 1.979 60 W HA 0.407 5.067 4.660 0.000 0.000 0.359 60 W C 0.800 177.250 176.519 -0.114 0.000 1.354 60 W CA 0.076 57.379 57.345 -0.070 0.000 1.359 60 W CB 0.457 29.870 29.460 -0.078 0.000 1.248 60 W HN 0.365 nan 8.180 nan 0.000 0.641 61 T N 0.086 114.705 114.554 0.107 0.000 3.159 61 T HA 0.106 4.456 4.350 -0.000 0.000 0.343 61 T C -1.865 172.793 174.700 -0.071 0.000 1.364 61 T CA -1.069 61.039 62.100 0.012 0.000 1.102 61 T CB 0.315 69.230 68.868 0.078 0.000 1.263 61 T HN 0.251 nan 8.240 nan 0.000 0.477 62 W N 3.841 125.213 121.300 0.119 0.000 2.481 62 W HA 0.340 5.001 4.660 0.000 0.000 0.320 62 W C 1.876 178.464 176.519 0.114 0.000 1.209 62 W CA -0.742 56.653 57.345 0.082 0.000 1.400 62 W CB 0.166 29.647 29.460 0.035 0.000 1.361 62 W HN 0.635 nan 8.180 nan 0.000 0.456 63 V N 1.758 121.873 119.914 0.334 0.000 2.636 63 V HA -0.239 3.881 4.120 -0.000 0.000 0.258 63 V C 1.705 177.965 176.094 0.277 0.000 1.092 63 V CA 2.395 64.871 62.300 0.294 0.000 1.110 63 V CB -1.076 30.958 31.823 0.351 0.000 0.685 63 V HN 0.723 nan 8.190 nan 0.000 0.481 64 G N 0.528 109.520 108.800 0.320 0.000 2.459 64 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.213 64 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.213 64 G C 1.522 176.600 174.900 0.297 0.000 1.155 64 G CA 1.112 46.420 45.100 0.346 0.000 0.811 64 G HN 0.739 nan 8.290 nan 0.000 0.534 65 T N -2.415 112.300 114.554 0.268 0.000 3.044 65 T HA 0.297 4.647 4.350 -0.000 0.000 0.260 65 T C 0.618 175.437 174.700 0.199 0.000 1.019 65 T CA -0.027 62.206 62.100 0.222 0.000 0.921 65 T CB 0.003 68.989 68.868 0.197 0.000 1.053 65 T HN 0.241 nan 8.240 nan 0.000 0.533 66 K N 1.377 121.905 120.400 0.214 0.000 3.653 66 K HA -0.157 4.163 4.320 -0.000 0.000 0.275 66 K C -0.746 175.969 176.600 0.191 0.000 0.962 66 K CA 0.537 56.932 56.287 0.180 0.000 0.773 66 K CB -1.136 31.443 32.500 0.131 0.000 1.463 66 K HN 0.547 nan 8.250 nan 0.000 0.450 67 K N 0.001 120.561 120.400 0.266 0.000 2.385 67 K HA 0.695 5.015 4.320 -0.000 0.000 0.248 67 K C -0.396 176.380 176.600 0.293 0.000 0.955 67 K CA -0.702 55.756 56.287 0.285 0.000 0.816 67 K CB 2.031 34.737 32.500 0.344 0.000 1.250 67 K HN 0.274 nan 8.250 nan 0.000 0.434 68 A N 1.612 124.575 122.820 0.239 0.000 2.279 68 A HA 0.424 4.744 4.320 -0.000 0.000 0.303 68 A C -0.695 177.039 177.584 0.250 0.000 1.108 68 A CA -0.605 51.550 52.037 0.195 0.000 0.830 68 A CB 0.406 19.497 19.000 0.152 0.000 1.106 68 A HN 0.639 nan 8.150 nan 0.000 0.493 69 L N 1.697 123.041 121.223 0.201 0.000 2.499 69 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 69 L C 1.089 178.106 176.870 0.246 0.000 1.195 69 L CA 0.992 55.980 54.840 0.247 0.000 0.882 69 L CB 0.506 42.681 42.059 0.192 0.000 1.133 69 L HN 0.903 nan 8.230 nan 0.000 0.483 70 T N 0.125 114.840 114.554 0.269 0.000 2.948 70 T HA 0.323 4.673 4.350 -0.000 0.000 0.285 70 T C 0.932 175.725 174.700 0.154 0.000 1.019 70 T CA -0.844 61.366 62.100 0.183 0.000 1.013 70 T CB 0.867 69.830 68.868 0.158 0.000 1.117 70 T HN 0.516 nan 8.240 nan 0.000 0.533 71 N N 0.210 118.973 118.700 0.106 0.000 2.459 71 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 71 N C 1.390 176.930 175.510 0.049 0.000 1.046 71 N CA 0.629 53.723 53.050 0.074 0.000 0.904 71 N CB -0.085 38.435 38.487 0.056 0.000 0.964 71 N HN 0.628 nan 8.380 nan 0.000 0.444 72 E N 1.141 121.380 120.200 0.064 0.000 2.072 72 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 72 E C 1.942 178.575 176.600 0.056 0.000 0.985 72 E CA 1.136 57.563 56.400 0.045 0.000 0.801 72 E CB -0.281 29.447 29.700 0.047 0.000 0.750 72 E HN 0.308 nan 8.360 nan 0.000 0.452 73 A N 0.970 123.873 122.820 0.138 0.000 1.854 73 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 73 A C 1.200 178.885 177.584 0.169 0.000 1.192 73 A CA 0.405 52.601 52.037 0.264 0.000 0.611 73 A CB -0.416 18.891 19.000 0.512 0.000 0.832 73 A HN 0.159 nan 8.150 nan 0.000 0.442 74 E N 1.069 121.309 120.200 0.066 0.000 3.025 74 E HA -0.163 4.187 4.350 -0.000 0.000 0.248 74 E C -0.987 175.172 176.600 -0.736 0.000 0.938 74 E CA 0.629 56.845 56.400 -0.306 0.000 0.958 74 E CB -0.200 29.455 29.700 -0.074 0.000 0.898 74 E HN 0.389 nan 8.360 nan 0.000 0.537 75 N N 5.489 123.137 118.700 -1.753 0.000 2.673 75 N HA 0.139 4.879 4.740 -0.000 0.000 0.265 75 N C -1.749 172.882 175.510 -1.464 0.000 1.709 75 N CA -0.399 51.794 53.050 -1.427 0.000 0.792 75 N CB 0.110 37.828 38.487 -1.283 0.000 1.286 75 N HN 0.313 nan 8.380 nan 0.000 0.506 76 W N 1.627 122.491 121.300 -0.727 0.000 2.272 76 W HA 0.619 5.279 4.660 0.000 0.000 0.318 76 W C 0.877 177.211 176.519 -0.308 0.000 1.255 76 W CA -0.860 56.256 57.345 -0.382 0.000 1.200 76 W CB 0.887 30.238 29.460 -0.181 0.000 1.170 76 W HN 0.213 nan 8.180 nan 0.000 0.549 77 A N 3.069 125.897 122.820 0.013 0.000 2.332 77 A HA 0.175 4.495 4.320 -0.000 0.000 0.258 77 A C 0.077 177.673 177.584 0.021 0.000 1.087 77 A CA -0.734 51.278 52.037 -0.042 0.000 0.802 77 A CB 0.144 19.087 19.000 -0.095 0.000 1.042 77 A HN 0.637 nan 8.150 nan 0.000 0.489 78 D N 0.819 121.227 120.400 0.013 0.000 2.629 78 D HA -0.080 4.560 4.640 -0.000 0.000 0.228 78 D C 0.130 176.443 176.300 0.021 0.000 1.127 78 D CA 1.504 55.514 54.000 0.017 0.000 0.855 78 D CB -0.158 40.654 40.800 0.019 0.000 1.180 78 D HN 0.665 nan 8.370 nan 0.000 0.484 79 N N 0.663 119.363 118.700 0.001 0.000 2.780 79 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 79 N C -0.927 174.564 175.510 -0.033 0.000 1.102 79 N CA 0.523 53.568 53.050 -0.009 0.000 0.697 79 N CB -0.224 38.273 38.487 0.017 0.000 1.028 79 N HN 0.444 nan 8.380 nan 0.000 0.554 80 E N -0.857 119.292 120.200 -0.085 0.000 2.392 80 E HA 0.340 4.690 4.350 -0.000 0.000 0.279 80 E C -2.408 173.861 176.600 -0.552 0.000 0.964 80 E CA -1.337 54.945 56.400 -0.196 0.000 0.777 80 E CB 2.164 31.845 29.700 -0.032 0.000 1.249 80 E HN -0.088 nan 8.360 nan 0.000 0.449 81 P HA 0.122 nan 4.420 nan 0.000 0.285 81 P C 0.155 177.305 177.300 -0.250 0.000 1.282 81 P CA 0.203 62.931 63.100 -0.619 0.000 0.778 81 P CB 0.804 32.115 31.700 -0.649 0.000 1.222 82 N N -3.741 114.888 118.700 -0.119 0.000 1.856 82 N HA 0.012 4.752 4.740 -0.000 0.000 0.223 82 N C -0.745 174.752 175.510 -0.023 0.000 1.438 82 N CA -0.146 52.869 53.050 -0.058 0.000 0.693 82 N CB -0.552 37.921 38.487 -0.023 0.000 1.051 82 N HN 0.146 nan 8.380 nan 0.000 0.563 83 N N 1.471 120.165 118.700 -0.010 0.000 2.443 83 N HA 0.222 4.962 4.740 -0.000 0.000 0.295 83 N C 0.831 176.324 175.510 -0.029 0.000 1.076 83 N CA -0.178 52.874 53.050 0.003 0.000 0.919 83 N CB 2.428 40.939 38.487 0.039 0.000 1.176 83 N HN 0.341 nan 8.380 nan 0.000 0.487 84 K N 1.399 121.781 120.400 -0.030 0.000 2.216 84 K HA 0.204 4.524 4.320 -0.000 0.000 0.207 84 K C 0.339 176.903 176.600 -0.061 0.000 1.041 84 K CA -0.065 56.192 56.287 -0.050 0.000 0.966 84 K CB 0.011 32.488 32.500 -0.039 0.000 0.955 84 K HN 0.295 nan 8.250 nan 0.000 0.468 85 R N 2.508 122.982 120.500 -0.044 0.000 2.740 85 R HA -0.030 4.309 4.340 -0.000 0.000 0.263 85 R C -0.247 175.997 176.300 -0.094 0.000 0.997 85 R CA 0.120 56.187 56.100 -0.054 0.000 1.108 85 R CB -0.344 29.939 30.300 -0.028 0.000 0.969 85 R HN 0.399 nan 8.270 nan 0.000 0.431 86 N N 1.091 119.728 118.700 -0.106 0.000 2.288 86 N HA -0.047 4.693 4.740 -0.000 0.000 0.237 86 N C 0.275 175.662 175.510 -0.205 0.000 1.311 86 N CA -0.507 52.458 53.050 -0.142 0.000 0.909 86 N CB 0.121 38.538 38.487 -0.116 0.000 1.167 86 N HN 0.626 nan 8.380 nan 0.000 0.476 87 N N -1.625 116.935 118.700 -0.234 0.000 2.717 87 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 87 N C -0.945 174.326 175.510 -0.398 0.000 1.099 87 N CA 1.441 54.302 53.050 -0.314 0.000 0.843 87 N CB -0.799 37.502 38.487 -0.310 0.000 1.155 87 N HN 0.774 nan 8.380 nan 0.000 0.580 88 E N -0.328 119.705 120.200 -0.278 0.000 2.496 88 E HA 0.049 4.398 4.350 -0.000 0.000 0.202 88 E C -0.117 176.437 176.600 -0.076 0.000 1.021 88 E CA 0.066 56.369 56.400 -0.161 0.000 1.015 88 E CB 0.178 29.826 29.700 -0.086 0.000 1.102 88 E HN 0.436 nan 8.360 nan 0.000 0.452 89 D N 0.198 120.508 120.400 -0.149 0.000 2.643 89 D HA 0.040 4.680 4.640 -0.000 0.000 0.244 89 D C -0.274 175.975 176.300 -0.086 0.000 1.257 89 D CA -0.430 53.520 54.000 -0.084 0.000 0.831 89 D CB -0.561 40.102 40.800 -0.228 0.000 1.043 89 D HN -0.059 nan 8.370 nan 0.000 0.488 90 c N 0.215 118.708 118.600 -0.179 0.000 2.391 90 c HA 0.665 5.235 4.570 -0.000 0.000 0.339 90 c C 0.179 174.262 174.090 -0.012 0.000 1.205 90 c CA -0.576 55.492 56.329 -0.435 0.000 1.937 90 c CB 1.652 43.605 42.510 -0.929 0.000 2.341 90 c HN 0.193 nan 8.230 nan 0.000 0.516 91 V N 3.187 123.131 119.914 0.049 0.000 2.555 91 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 91 V C -0.020 176.415 176.094 0.568 0.000 1.038 91 V CA -0.443 62.021 62.300 0.273 0.000 0.887 91 V CB 1.606 33.374 31.823 -0.091 0.000 0.991 91 V HN 0.981 nan 8.190 nan 0.000 0.434 92 E N 4.801 125.374 120.200 0.621 0.000 2.222 92 E HA 0.721 5.071 4.350 -0.000 0.000 0.267 92 E C -1.013 175.792 176.600 0.341 0.000 0.963 92 E CA -0.813 55.920 56.400 0.555 0.000 0.837 92 E CB 2.913 32.894 29.700 0.469 0.000 1.183 92 E HN 0.609 nan 8.360 nan 0.000 0.403 93 I N 2.468 123.229 120.570 0.319 0.000 2.418 93 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 93 I C -1.071 175.199 176.117 0.256 0.000 1.008 93 I CA -1.223 60.228 61.300 0.253 0.000 1.104 93 I CB 0.815 38.894 38.000 0.131 0.000 1.264 93 I HN 0.600 nan 8.210 nan 0.000 0.438 94 Y N 7.734 127.940 120.300 -0.156 0.000 2.619 94 Y HA 0.102 4.652 4.550 -0.000 0.000 0.339 94 Y C 0.628 176.351 175.900 -0.295 0.000 1.224 94 Y CA -0.522 57.246 58.100 -0.553 0.000 1.946 94 Y CB -1.134 37.089 38.460 -0.396 0.000 1.957 94 Y HN 0.257 nan 8.280 nan 0.000 0.421 95 I N 2.420 122.975 120.570 -0.024 0.000 2.556 95 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 95 I C 1.075 177.289 176.117 0.161 0.000 1.114 95 I CA -0.290 61.018 61.300 0.013 0.000 1.418 95 I CB 0.343 38.258 38.000 -0.142 0.000 1.394 95 I HN 0.507 nan 8.210 nan 0.000 0.552 96 K N 2.064 122.534 120.400 0.116 0.000 2.975 96 K HA -0.197 4.123 4.320 -0.000 0.000 0.257 96 K C 0.310 177.084 176.600 0.290 0.000 1.005 96 K CA 0.498 56.899 56.287 0.191 0.000 0.738 96 K CB -1.120 31.539 32.500 0.265 0.000 1.236 96 K HN 0.633 nan 8.250 nan 0.000 0.483 97 S N 1.031 116.860 115.700 0.216 0.000 2.499 97 S HA 0.252 4.722 4.470 -0.000 0.000 0.275 97 S C -0.784 173.872 174.600 0.095 0.000 1.257 97 S CA -1.689 56.632 58.200 0.202 0.000 1.050 97 S CB 0.985 64.219 63.200 0.057 0.000 0.937 97 S HN 0.085 nan 8.310 nan 0.000 0.490 98 P HA -0.053 nan 4.420 nan 0.000 0.228 98 P C 0.941 178.259 177.300 0.029 0.000 1.151 98 P CA 0.733 63.841 63.100 0.013 0.000 0.770 98 P CB 0.018 31.704 31.700 -0.024 0.000 0.786 99 S N -0.095 115.638 115.700 0.056 0.000 2.541 99 S HA 0.379 4.849 4.470 -0.000 0.000 0.219 99 S C 1.279 175.920 174.600 0.067 0.000 1.025 99 S CA 0.312 58.549 58.200 0.061 0.000 0.917 99 S CB -0.410 62.839 63.200 0.080 0.000 0.859 99 S HN 0.131 nan 8.310 nan 0.000 0.584 100 A N 3.307 126.191 122.820 0.107 0.000 2.815 100 A HA 0.654 4.974 4.320 -0.000 0.000 0.318 100 A C -2.999 174.647 177.584 0.103 0.000 1.186 100 A CA -1.664 50.426 52.037 0.089 0.000 0.754 100 A CB 0.713 19.768 19.000 0.092 0.000 1.151 100 A HN 0.379 nan 8.150 nan 0.000 0.452 101 P HA 0.325 nan 4.420 nan 0.000 0.272 101 P C 1.124 178.431 177.300 0.012 0.000 1.223 101 P CA 1.557 64.685 63.100 0.047 0.000 0.784 101 P CB 1.399 33.114 31.700 0.025 0.000 0.923 102 G N 1.301 110.114 108.800 0.022 0.000 2.609 102 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 102 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 102 G C 0.404 175.293 174.900 -0.018 0.000 1.177 102 G CA 0.237 45.344 45.100 0.012 0.000 0.707 102 G HN 0.588 nan 8.290 nan 0.000 0.513 103 K N 0.391 120.709 120.400 -0.137 0.000 2.552 103 K HA 0.112 4.432 4.320 -0.000 0.000 0.276 103 K C 0.373 176.831 176.600 -0.238 0.000 0.960 103 K CA 0.501 56.598 56.287 -0.317 0.000 0.961 103 K CB 0.082 32.431 32.500 -0.252 0.000 0.902 103 K HN 0.471 nan 8.250 nan 0.000 0.515 104 W N 0.140 121.212 121.300 -0.380 0.000 2.736 104 W HA 0.406 5.066 4.660 -0.000 0.000 0.355 104 W C 0.341 176.762 176.519 -0.162 0.000 1.102 104 W CA -0.839 56.297 57.345 -0.348 0.000 1.164 104 W CB 0.281 29.446 29.460 -0.493 0.000 1.422 104 W HN 0.557 nan 8.180 nan 0.000 0.572 105 N N 0.607 119.478 118.700 0.285 0.000 2.591 105 N HA 0.248 4.988 4.740 -0.000 0.000 0.263 105 N C -2.118 173.686 175.510 0.490 0.000 1.308 105 N CA -0.508 52.762 53.050 0.366 0.000 0.837 105 N CB 1.544 40.197 38.487 0.276 0.000 1.548 105 N HN 0.297 nan 8.380 nan 0.000 0.493 106 D N 0.376 121.015 120.400 0.399 0.000 2.233 106 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 106 D C -0.221 176.277 176.300 0.329 0.000 1.074 106 D CA -0.191 54.027 54.000 0.365 0.000 0.838 106 D CB 1.851 42.813 40.800 0.269 0.000 1.124 106 D HN 0.486 nan 8.370 nan 0.000 0.475 107 E N 0.294 120.733 120.200 0.398 0.000 2.476 107 E HA 0.335 4.685 4.350 -0.000 0.000 0.246 107 E C -1.490 175.338 176.600 0.379 0.000 0.872 107 E CA -0.981 55.661 56.400 0.403 0.000 0.867 107 E CB 0.996 30.991 29.700 0.493 0.000 1.533 107 E HN 0.582 nan 8.360 nan 0.000 0.399 108 H N -0.223 119.024 119.070 0.295 0.000 2.604 108 H HA 0.221 4.777 4.556 -0.000 0.000 0.306 108 H C 0.537 176.041 175.328 0.293 0.000 1.075 108 H CA -0.517 55.659 56.048 0.214 0.000 1.357 108 H CB 0.557 30.416 29.762 0.162 0.000 1.426 108 H HN 0.516 nan 8.280 nan 0.000 0.470 109 c N 4.634 123.371 118.600 0.227 0.000 2.388 109 c HA -0.149 4.421 4.570 -0.000 0.000 0.299 109 c C 2.396 176.781 174.090 0.490 0.000 1.390 109 c CA 0.565 57.011 56.329 0.194 0.000 1.808 109 c CB -1.180 41.273 42.510 -0.095 0.000 1.831 109 c HN 0.810 nan 8.230 nan 0.000 0.548 110 L N -0.207 121.424 121.223 0.679 0.000 2.509 110 L HA 0.050 4.390 4.340 -0.000 0.000 0.222 110 L C 1.070 178.123 176.870 0.304 0.000 1.123 110 L CA 0.565 55.643 54.840 0.396 0.000 0.856 110 L CB -0.231 41.944 42.059 0.193 0.000 0.985 110 L HN 0.255 nan 8.230 nan 0.000 0.456 111 K N 1.681 122.313 120.400 0.388 0.000 2.326 111 K HA 0.105 4.425 4.320 -0.000 0.000 0.275 111 K C -0.146 176.569 176.600 0.191 0.000 1.018 111 K CA 0.071 56.497 56.287 0.231 0.000 0.962 111 K CB 0.574 33.199 32.500 0.209 0.000 0.953 111 K HN 0.016 nan 8.250 nan 0.000 0.475 112 K N 3.394 123.795 120.400 0.001 0.000 2.338 112 K HA 0.124 4.444 4.320 -0.000 0.000 0.290 112 K C -0.021 176.365 176.600 -0.358 0.000 1.069 112 K CA 0.192 56.407 56.287 -0.120 0.000 0.941 112 K CB 0.532 32.924 32.500 -0.181 0.000 1.023 112 K HN 0.290 nan 8.250 nan 0.000 0.477 113 K N 1.972 122.057 120.400 -0.526 0.000 2.477 113 K HA 0.279 4.599 4.320 -0.000 0.000 0.255 113 K C -0.972 175.279 176.600 -0.582 0.000 0.952 113 K CA -1.051 54.783 56.287 -0.755 0.000 0.826 113 K CB 1.649 33.240 32.500 -1.515 0.000 1.331 113 K HN 0.467 nan 8.250 nan 0.000 0.437 114 H N 0.237 119.031 119.070 -0.460 0.000 2.652 114 H HA 0.207 4.763 4.556 0.000 0.000 0.349 114 H C -0.143 175.182 175.328 -0.005 0.000 1.099 114 H CA 0.105 55.964 56.048 -0.315 0.000 1.417 114 H CB 0.961 30.394 29.762 -0.549 0.000 1.457 114 H HN 0.613 nan 8.280 nan 0.000 0.568 115 A N 3.477 126.429 122.820 0.220 0.000 2.347 115 A HA 0.280 4.599 4.320 -0.000 0.000 0.287 115 A C -0.590 177.287 177.584 0.489 0.000 1.199 115 A CA -0.465 51.788 52.037 0.360 0.000 0.851 115 A CB -0.228 18.961 19.000 0.314 0.000 1.118 115 A HN 0.475 nan 8.150 nan 0.000 0.525 116 L N 4.781 126.293 121.223 0.483 0.000 2.255 116 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 116 L C -0.285 176.778 176.870 0.320 0.000 1.046 116 L CA -0.291 54.808 54.840 0.433 0.000 0.816 116 L CB -0.161 42.080 42.059 0.304 0.000 1.197 116 L HN 0.734 nan 8.230 nan 0.000 0.427 117 c N 4.208 123.003 118.600 0.324 0.000 2.531 117 c HA 0.811 5.381 4.570 -0.000 0.000 0.369 117 c C -0.395 173.736 174.090 0.067 0.000 1.258 117 c CA -0.751 55.724 56.329 0.244 0.000 1.876 117 c CB 1.383 44.111 42.510 0.364 0.000 2.256 117 c HN 0.786 nan 8.230 nan 0.000 0.510 118 Y N -1.873 118.293 120.300 -0.224 0.000 2.597 118 Y HA 0.719 5.269 4.550 -0.000 0.000 0.340 118 Y C -0.832 174.877 175.900 -0.317 0.000 1.097 118 Y CA -0.940 56.860 58.100 -0.500 0.000 1.037 118 Y CB 0.891 38.922 38.460 -0.716 0.000 1.305 118 Y HN 0.496 nan 8.280 nan 0.000 0.463 119 T N 2.839 117.156 114.554 -0.395 0.000 2.864 119 T HA 0.718 5.068 4.350 -0.000 0.000 0.299 119 T C -0.245 174.492 174.700 0.061 0.000 1.011 119 T CA -0.355 61.639 62.100 -0.176 0.000 0.975 119 T CB 0.781 69.720 68.868 0.118 0.000 0.962 119 T HN 1.001 nan 8.240 nan 0.000 0.448 120 A N 2.462 125.346 122.820 0.107 0.000 2.540 120 A HA 0.343 4.663 4.320 -0.000 0.000 0.239 120 A C 1.351 179.062 177.584 0.212 0.000 1.061 120 A CA -0.178 52.072 52.037 0.355 0.000 0.758 120 A CB 0.078 19.268 19.000 0.316 0.000 0.991 120 A HN 0.796 nan 8.150 nan 0.000 0.502 121 S N 0.475 116.309 115.700 0.223 0.000 2.486 121 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 121 S C 0.558 175.221 174.600 0.105 0.000 1.011 121 S CA 0.039 58.350 58.200 0.184 0.000 0.921 121 S CB -0.163 63.170 63.200 0.221 0.000 0.785 121 S HN 0.773 nan 8.310 nan 0.000 0.517 122 c N 3.901 122.493 118.600 -0.014 0.000 2.627 122 c HA 0.337 4.907 4.570 -0.000 0.000 0.404 122 c C 0.776 174.777 174.090 -0.148 0.000 1.340 122 c CA -0.557 55.620 56.329 -0.254 0.000 1.758 122 c CB -0.594 41.780 42.510 -0.226 0.000 2.501 122 c HN 0.438 nan 8.230 nan 0.000 0.588 123 Q N 1.687 121.364 119.800 -0.205 0.000 2.293 123 Q HA 0.201 4.541 4.340 -0.000 0.000 0.216 123 Q C 0.839 176.772 176.000 -0.111 0.000 1.003 123 Q CA -0.436 55.304 55.803 -0.106 0.000 0.995 123 Q CB 0.573 29.272 28.738 -0.065 0.000 1.172 123 Q HN 0.776 nan 8.270 nan 0.000 0.518 124 D N 0.026 120.386 120.400 -0.066 0.000 2.085 124 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 124 D C 1.287 177.548 176.300 -0.066 0.000 0.981 124 D CA 1.400 55.367 54.000 -0.055 0.000 0.834 124 D CB 0.223 41.004 40.800 -0.032 0.000 0.992 124 D HN 0.368 nan 8.370 nan 0.000 0.457 125 M N 0.482 120.048 119.600 -0.057 0.000 2.740 125 M HA 0.075 4.555 4.480 -0.000 0.000 0.230 125 M C 0.290 176.546 176.300 -0.074 0.000 1.100 125 M CA -0.010 55.258 55.300 -0.054 0.000 1.047 125 M CB 0.113 32.693 32.600 -0.033 0.000 1.652 125 M HN -0.114 nan 8.290 nan 0.000 0.528 126 S N -0.748 114.877 115.700 -0.125 0.000 2.603 126 S HA 0.072 4.542 4.470 -0.000 0.000 0.268 126 S C 1.126 175.630 174.600 -0.160 0.000 1.317 126 S CA -0.662 57.433 58.200 -0.174 0.000 1.012 126 S CB 0.936 63.879 63.200 -0.428 0.000 0.926 126 S HN 0.590 nan 8.310 nan 0.000 0.539 127 c N 1.232 119.763 118.600 -0.115 0.000 4.265 127 c HA -0.211 4.359 4.570 -0.000 0.000 0.287 127 c C 1.057 175.065 174.090 -0.137 0.000 1.451 127 c CA 0.407 56.664 56.329 -0.121 0.000 1.966 127 c CB -3.206 39.191 42.510 -0.189 0.000 1.302 127 c HN 1.113 nan 8.230 nan 0.000 0.794 128 S N -1.587 114.052 115.700 -0.102 0.000 3.521 128 S HA -0.286 4.184 4.470 -0.000 0.000 0.328 128 S C 0.604 175.140 174.600 -0.108 0.000 1.165 128 S CA 1.512 59.658 58.200 -0.089 0.000 0.941 128 S CB -0.970 62.181 63.200 -0.081 0.000 0.951 128 S HN 1.058 nan 8.310 nan 0.000 0.539 129 K N -1.304 119.036 120.400 -0.100 0.000 3.013 129 K HA -0.295 4.025 4.320 -0.000 0.000 0.275 129 K C 0.634 177.203 176.600 -0.053 0.000 1.086 129 K CA 1.760 58.013 56.287 -0.056 0.000 0.814 129 K CB -1.222 31.255 32.500 -0.039 0.000 1.212 129 K HN 0.706 nan 8.250 nan 0.000 0.468 130 Q N -0.898 118.777 119.800 -0.208 0.000 2.219 130 Q HA 0.278 4.618 4.340 -0.000 0.000 0.209 130 Q C 0.511 176.111 176.000 -0.667 0.000 0.854 130 Q CA 0.285 55.855 55.803 -0.389 0.000 0.960 130 Q CB 1.573 29.905 28.738 -0.676 0.000 1.116 130 Q HN 0.416 nan 8.270 nan 0.000 0.500 131 G N -0.338 107.861 108.800 -1.003 0.000 2.623 131 G HA2 0.288 4.248 3.960 -0.000 0.000 0.290 131 G HA3 0.288 4.248 3.960 -0.000 0.000 0.290 131 G C -1.599 172.685 174.900 -1.026 0.000 1.437 131 G CA -0.735 43.448 45.100 -1.529 0.000 0.798 131 G HN 0.102 nan 8.290 nan 0.000 0.488 132 E N -1.319 118.477 120.200 -0.673 0.000 2.435 132 E HA 0.371 4.721 4.350 -0.000 0.000 0.254 132 E C -0.625 175.869 176.600 -0.177 0.000 1.289 132 E CA -0.274 56.024 56.400 -0.170 0.000 0.983 132 E CB 1.050 30.729 29.700 -0.035 0.000 1.010 132 E HN 0.543 nan 8.360 nan 0.000 0.509 133 c N 3.302 121.830 118.600 -0.121 0.000 2.654 133 c HA 0.409 4.979 4.570 -0.000 0.000 0.315 133 c C -0.943 173.072 174.090 -0.124 0.000 1.054 133 c CA -0.721 55.513 56.329 -0.159 0.000 1.419 133 c CB -1.262 41.101 42.510 -0.245 0.000 1.889 133 c HN 0.549 nan 8.230 nan 0.000 0.447 134 L N 5.253 126.420 121.223 -0.093 0.000 2.349 134 L HA 0.449 4.788 4.340 -0.000 0.000 0.275 134 L C 0.461 177.225 176.870 -0.177 0.000 1.115 134 L CA 0.087 54.846 54.840 -0.135 0.000 0.820 134 L CB 0.645 42.632 42.059 -0.119 0.000 1.135 134 L HN 0.538 nan 8.230 nan 0.000 0.445 135 E N 2.482 122.464 120.200 -0.364 0.000 2.229 135 E HA 0.244 4.593 4.350 -0.000 0.000 0.283 135 E C -0.058 176.120 176.600 -0.702 0.000 1.030 135 E CA -0.146 55.903 56.400 -0.586 0.000 0.836 135 E CB 1.663 30.727 29.700 -1.060 0.000 1.068 135 E HN 0.648 nan 8.360 nan 0.000 0.401 136 T N -1.104 113.134 114.554 -0.525 0.000 2.922 136 T HA 0.505 4.855 4.350 -0.000 0.000 0.281 136 T C 0.832 175.244 174.700 -0.479 0.000 1.005 136 T CA -0.854 60.990 62.100 -0.427 0.000 0.982 136 T CB 0.622 69.334 68.868 -0.260 0.000 1.158 136 T HN 0.321 nan 8.240 nan 0.000 0.566 137 I N 1.954 122.340 120.570 -0.307 0.000 2.453 137 I HA 0.349 4.519 4.170 -0.000 0.000 0.300 137 I C 1.569 177.546 176.117 -0.234 0.000 1.159 137 I CA 0.746 61.892 61.300 -0.255 0.000 1.379 137 I CB -0.899 36.908 38.000 -0.322 0.000 1.460 137 I HN 1.161 nan 8.210 nan 0.000 0.601 138 G N 3.755 112.449 108.800 -0.177 0.000 2.259 138 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 138 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 138 G C 0.341 175.191 174.900 -0.084 0.000 1.001 138 G CA 0.126 45.168 45.100 -0.097 0.000 0.627 138 G HN 0.519 nan 8.290 nan 0.000 0.501 139 N N -0.483 118.129 118.700 -0.146 0.000 3.464 139 N HA 0.703 5.442 4.740 -0.000 0.000 0.335 139 N C -0.823 174.608 175.510 -0.132 0.000 1.489 139 N CA 0.242 53.186 53.050 -0.176 0.000 0.652 139 N CB 0.906 39.238 38.487 -0.258 0.000 2.334 139 N HN 1.004 nan 8.380 nan 0.000 0.560 140 Y N -1.865 118.332 120.300 -0.171 0.000 2.527 140 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 140 Y C -1.007 174.800 175.900 -0.155 0.000 1.216 140 Y CA -1.144 56.838 58.100 -0.196 0.000 1.152 140 Y CB 0.025 38.385 38.460 -0.166 0.000 1.342 140 Y HN 0.435 nan 8.280 nan 0.000 0.465 141 T N -0.365 114.233 114.554 0.073 0.000 2.937 141 T HA 0.800 5.150 4.350 -0.000 0.000 0.283 141 T C -0.637 174.146 174.700 0.139 0.000 1.012 141 T CA -0.661 61.457 62.100 0.030 0.000 0.997 141 T CB 1.620 70.457 68.868 -0.052 0.000 1.136 141 T HN 0.896 nan 8.240 nan 0.000 0.551 142 c N 0.874 119.505 118.600 0.052 0.000 2.493 142 c HA 0.794 5.364 4.570 -0.000 0.000 0.326 142 c C 1.006 175.056 174.090 -0.065 0.000 1.200 142 c CA -0.630 55.690 56.329 -0.016 0.000 1.739 142 c CB 1.483 43.979 42.510 -0.024 0.000 2.300 142 c HN 0.998 nan 8.230 nan 0.000 0.500 143 S N 0.992 116.618 115.700 -0.123 0.000 2.592 143 S HA 0.214 4.684 4.470 -0.000 0.000 0.243 143 S C 0.135 174.648 174.600 -0.144 0.000 1.160 143 S CA -0.308 57.833 58.200 -0.098 0.000 1.145 143 S CB -0.660 62.499 63.200 -0.067 0.000 0.909 143 S HN 0.941 nan 8.310 nan 0.000 0.487 144 c N 2.834 121.326 118.600 -0.179 0.000 0.911 144 c HA -0.212 4.358 4.570 -0.000 0.000 0.517 144 c C 0.236 174.271 174.090 -0.092 0.000 1.301 144 c CA 0.122 56.343 56.329 -0.180 0.000 1.913 144 c CB -2.121 40.407 42.510 0.030 0.000 3.398 144 c HN 0.598 nan 8.230 nan 0.000 0.545 145 Y N 3.708 124.038 120.300 0.051 0.000 2.411 145 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 145 Y C -1.112 174.902 175.900 0.191 0.000 1.186 145 Y CA -2.249 55.891 58.100 0.066 0.000 1.381 145 Y CB -0.387 38.061 38.460 -0.021 0.000 1.273 145 Y HN 0.512 nan 8.280 nan 0.000 0.546 146 P HA -0.013 nan 4.420 nan 0.000 0.261 146 P C 0.767 178.274 177.300 0.345 0.000 1.158 146 P CA 2.297 65.547 63.100 0.251 0.000 0.758 146 P CB 0.263 32.066 31.700 0.171 0.000 0.763 147 G N 1.085 110.036 108.800 0.251 0.000 2.232 147 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.226 147 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.226 147 G C -0.239 174.629 174.900 -0.053 0.000 0.996 147 G CA -0.587 44.582 45.100 0.115 0.000 0.626 147 G HN 0.406 nan 8.290 nan 0.000 0.509 148 F N 0.476 120.545 119.950 0.199 0.000 2.563 148 F HA 0.818 5.345 4.527 -0.000 0.000 0.316 148 F C 0.153 176.129 175.800 0.294 0.000 1.076 148 F CA -1.507 56.630 58.000 0.228 0.000 0.921 148 F CB 1.548 40.612 39.000 0.107 0.000 1.209 148 F HN 0.311 nan 8.300 nan 0.000 0.462 149 Y N -0.776 119.662 120.300 0.230 0.000 2.705 149 Y HA 0.955 5.505 4.550 -0.000 0.000 0.332 149 Y C -0.105 175.874 175.900 0.132 0.000 1.157 149 Y CA -2.329 55.872 58.100 0.168 0.000 1.091 149 Y CB 1.163 39.720 38.460 0.161 0.000 1.301 149 Y HN 1.084 nan 8.280 nan 0.000 0.488 150 G N -0.012 108.902 108.800 0.190 0.000 2.587 150 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 150 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 150 G C -2.316 172.552 174.900 -0.054 0.000 1.236 150 G CA -0.585 44.490 45.100 -0.042 0.000 0.820 150 G HN 0.699 nan 8.290 nan 0.000 0.645 151 P HA -0.063 nan 4.420 nan 0.000 0.222 151 P C 0.573 177.833 177.300 -0.067 0.000 1.142 151 P CA 1.592 64.658 63.100 -0.057 0.000 0.788 151 P CB 0.272 31.934 31.700 -0.063 0.000 0.767 152 E N -1.793 118.339 120.200 -0.114 0.000 3.191 152 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 152 E C -0.223 176.299 176.600 -0.130 0.000 0.972 152 E CA -0.219 56.126 56.400 -0.092 0.000 1.266 152 E CB -0.158 29.499 29.700 -0.071 0.000 1.076 152 E HN 0.112 nan 8.360 nan 0.000 0.462 153 c N 1.842 120.372 118.600 -0.116 0.000 4.184 153 c HA -0.193 4.377 4.570 -0.000 0.000 0.295 153 c C 2.082 176.134 174.090 -0.063 0.000 1.477 153 c CA 1.350 57.652 56.329 -0.045 0.000 2.037 153 c CB -2.457 40.016 42.510 -0.063 0.000 1.282 153 c HN 0.669 nan 8.230 nan 0.000 0.783 154 E N -0.740 119.292 120.200 -0.280 0.000 2.268 154 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 154 E C 0.127 176.567 176.600 -0.266 0.000 0.995 154 E CA 1.098 57.307 56.400 -0.318 0.000 0.836 154 E CB -0.052 29.337 29.700 -0.519 0.000 0.763 154 E HN 0.750 nan 8.360 nan 0.000 0.491 155 Y N 0.799 120.952 120.300 -0.246 0.000 2.323 155 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 155 Y C 0.039 175.760 175.900 -0.299 0.000 1.092 155 Y CA -1.653 56.146 58.100 -0.502 0.000 1.150 155 Y CB 1.739 39.332 38.460 -1.445 0.000 1.200 155 Y HN -0.195 nan 8.280 nan 0.000 0.472 156 V N 5.737 125.626 119.914 -0.041 0.000 2.409 156 V HA 0.455 4.575 4.120 -0.000 0.000 0.290 156 V C -0.200 175.847 176.094 -0.080 0.000 1.017 156 V CA -1.016 61.112 62.300 -0.287 0.000 0.841 156 V CB 0.643 32.190 31.823 -0.459 0.000 1.003 156 V HN 0.712 nan 8.190 nan 0.000 0.426 157 R N 3.850 124.348 120.500 -0.003 0.000 2.598 157 R HA -0.012 4.328 4.340 -0.000 0.000 0.266 157 R C -0.279 175.997 176.300 -0.040 0.000 0.977 157 R CA 0.438 56.550 56.100 0.020 0.000 1.097 157 R CB 0.145 30.416 30.300 -0.049 0.000 0.911 157 R HN 0.708 nan 8.270 nan 0.000 0.419 158 D N 1.596 121.987 120.400 -0.016 0.000 2.345 158 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 158 D C 0.788 177.072 176.300 -0.027 0.000 1.108 158 D CA 1.182 55.169 54.000 -0.022 0.000 0.894 158 D CB 0.477 41.270 40.800 -0.013 0.000 1.203 158 D HN 0.619 nan 8.370 nan 0.000 0.430 159 D N 0.000 120.386 120.400 -0.023 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 159 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683