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 1iqg_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.312 61.300 0.021 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 5.279 125.215 119.914 0.037 0.000 2.370 17 V HA 0.849 4.958 4.120 -0.018 0.000 0.279 17 V C 0.953 177.071 176.094 0.040 0.000 1.029 17 V CA 0.712 63.041 62.300 0.049 0.000 0.870 17 V CB 0.693 32.550 31.823 0.058 0.000 0.984 17 V HN 1.188 nan 8.190 nan 0.000 0.451 18 G N 3.997 112.817 108.800 0.035 0.000 2.553 18 G HA2 0.349 4.299 3.960 -0.018 0.000 0.242 18 G HA3 0.349 4.299 3.960 -0.018 0.000 0.242 18 G C 0.492 175.402 174.900 0.016 0.000 1.277 18 G CA -0.320 44.795 45.100 0.025 0.000 0.910 18 G HN 2.423 nan 8.290 nan 0.000 0.576 19 G N -2.261 106.546 108.800 0.013 0.000 2.855 19 G HA2 0.320 4.269 3.960 -0.018 0.000 0.352 19 G HA3 0.320 4.269 3.960 -0.018 0.000 0.352 19 G C -0.146 174.752 174.900 -0.004 0.000 1.415 19 G CA 0.913 46.016 45.100 0.005 0.000 0.871 19 G HN 1.474 nan 8.290 nan 0.000 0.543 20 Q N -0.219 119.574 119.800 -0.012 0.000 2.207 20 Q HA 0.581 4.911 4.340 -0.018 0.000 0.237 20 Q C 0.419 176.397 176.000 -0.037 0.000 0.998 20 Q CA -0.662 55.130 55.803 -0.019 0.000 0.951 20 Q CB 0.865 29.593 28.738 -0.016 0.000 1.213 20 Q HN 0.790 nan 8.270 nan 0.000 0.499 21 E N -0.207 119.968 120.200 -0.041 0.000 2.266 21 E HA 0.202 4.542 4.350 -0.018 0.000 0.277 21 E C -0.898 175.654 176.600 -0.079 0.000 1.018 21 E CA -0.413 55.951 56.400 -0.060 0.000 0.840 21 E CB 0.919 30.593 29.700 -0.044 0.000 1.082 21 E HN 0.459 nan 8.360 nan 0.000 0.395 22 c N 5.681 124.212 118.600 -0.116 0.000 2.540 22 c HA 0.183 4.742 4.570 -0.018 0.000 0.377 22 c C 0.123 174.143 174.090 -0.117 0.000 1.274 22 c CA -0.632 55.614 56.329 -0.139 0.000 1.718 22 c CB -0.957 41.434 42.510 -0.198 0.000 2.391 22 c HN 0.496 nan 8.230 nan 0.000 0.565 23 K N 2.302 122.641 120.400 -0.102 0.000 2.154 23 K HA 0.126 4.435 4.320 -0.018 0.000 0.264 23 K C 0.205 176.744 176.600 -0.101 0.000 1.008 23 K CA -0.352 55.886 56.287 -0.082 0.000 0.937 23 K CB 0.431 32.894 32.500 -0.061 0.000 1.002 23 K HN 0.633 nan 8.250 nan 0.000 0.469 24 D N 0.829 121.181 120.400 -0.078 0.000 2.982 24 D HA -0.093 4.537 4.640 -0.018 0.000 0.222 24 D C 1.077 177.313 176.300 -0.107 0.000 1.124 24 D CA 2.031 55.983 54.000 -0.081 0.000 0.810 24 D CB 0.051 40.819 40.800 -0.053 0.000 1.152 24 D HN 0.732 nan 8.370 nan 0.000 0.538 25 G N 3.802 112.514 108.800 -0.146 0.000 2.225 25 G HA2 -0.330 3.619 3.960 -0.018 0.000 0.254 25 G HA3 -0.330 3.619 3.960 -0.018 0.000 0.254 25 G C 1.015 175.746 174.900 -0.281 0.000 0.988 25 G CA 0.490 45.480 45.100 -0.184 0.000 0.625 25 G HN 0.584 nan 8.290 nan 0.000 0.527 26 E N -0.841 119.190 120.200 -0.282 0.000 2.285 26 E HA 0.115 4.454 4.350 -0.018 0.000 0.194 26 E C 0.813 177.054 176.600 -0.599 0.000 0.997 26 E CA 1.062 57.252 56.400 -0.349 0.000 0.845 26 E CB 0.063 29.633 29.700 -0.216 0.000 0.782 26 E HN 0.559 nan 8.360 nan 0.000 0.491 27 c N 1.194 119.394 118.600 -0.665 0.000 3.074 27 c HA 0.199 4.758 4.570 -0.018 0.000 0.224 27 c C -1.436 172.065 174.090 -0.981 0.000 1.988 27 c CA -1.037 54.731 56.329 -0.934 0.000 1.470 27 c CB 0.101 42.321 42.510 -0.483 0.000 2.762 27 c HN 0.280 nan 8.230 nan 0.000 0.502 28 P HA -0.125 nan 4.420 nan 0.000 0.223 28 P C 0.792 177.865 177.300 -0.377 0.000 1.144 28 P CA 1.455 64.204 63.100 -0.585 0.000 0.783 28 P CB -0.028 31.394 31.700 -0.464 0.000 0.771 29 W N -0.372 120.878 121.300 -0.082 0.000 3.256 29 W HA 0.404 5.053 4.660 -0.018 0.000 0.269 29 W C 0.705 177.222 176.519 -0.004 0.000 1.310 29 W CA -0.765 56.550 57.345 -0.050 0.000 1.673 29 W CB -1.531 27.896 29.460 -0.056 0.000 1.115 29 W HN -0.104 nan 8.180 nan 0.000 0.686 30 Q N 2.524 122.324 119.800 -0.000 0.000 2.373 30 Q HA 0.506 4.835 4.340 -0.018 0.000 0.255 30 Q C -0.570 175.491 176.000 0.102 0.000 0.980 30 Q CA 0.335 56.181 55.803 0.070 0.000 0.882 30 Q CB 1.136 29.857 28.738 -0.028 0.000 1.249 30 Q HN 0.242 nan 8.270 nan 0.000 0.438 31 A N 3.614 126.509 122.820 0.125 0.000 2.486 31 A HA 0.671 4.981 4.320 -0.018 0.000 0.300 31 A C -2.031 175.611 177.584 0.097 0.000 1.048 31 A CA -0.688 51.415 52.037 0.111 0.000 0.696 31 A CB 1.351 20.414 19.000 0.105 0.000 1.278 31 A HN 0.672 nan 8.150 nan 0.000 0.405 32 L N 2.449 123.712 121.223 0.068 0.000 2.356 32 L HA 0.653 4.982 4.340 -0.018 0.000 0.277 32 L C -1.124 175.694 176.870 -0.086 0.000 0.996 32 L CA -0.340 54.494 54.840 -0.009 0.000 0.822 32 L CB 1.335 43.370 42.059 -0.041 0.000 1.256 32 L HN 0.651 nan 8.230 nan 0.000 0.413 33 L N 6.408 127.469 121.223 -0.270 0.000 2.305 33 L HA 0.500 4.829 4.340 -0.018 0.000 0.281 33 L C -0.105 176.535 176.870 -0.382 0.000 1.085 33 L CA -0.433 54.194 54.840 -0.354 0.000 0.813 33 L CB 0.844 42.350 42.059 -0.922 0.000 1.157 33 L HN 0.608 nan 8.230 nan 0.000 0.436 34 I N -0.079 120.555 120.570 0.107 0.000 2.569 34 I HA 0.516 4.675 4.170 -0.018 0.000 0.296 34 I C -0.547 175.879 176.117 0.514 0.000 1.028 34 I CA -0.991 60.464 61.300 0.259 0.000 1.082 34 I CB 1.960 40.033 38.000 0.122 0.000 1.264 34 I HN 0.552 nan 8.210 nan 0.000 0.429 35 N N 3.628 122.606 118.700 0.464 0.000 2.364 35 N HA 0.112 4.842 4.740 -0.018 0.000 0.264 35 N C 0.831 176.437 175.510 0.159 0.000 1.263 35 N CA -0.438 52.773 53.050 0.269 0.000 0.959 35 N CB 0.357 38.897 38.487 0.088 0.000 1.204 35 N HN 0.719 nan 8.380 nan 0.000 0.550 36 E N -0.088 120.169 120.200 0.095 0.000 2.153 36 E HA -0.245 4.094 4.350 -0.018 0.000 0.194 36 E C 0.488 177.115 176.600 0.046 0.000 0.988 36 E CA 1.392 57.826 56.400 0.057 0.000 0.811 36 E CB -0.599 29.120 29.700 0.032 0.000 0.746 36 E HN 0.748 nan 8.360 nan 0.000 0.466 37 E N 1.109 121.336 120.200 0.046 0.000 2.472 37 E HA -0.079 4.261 4.350 -0.018 0.000 0.200 37 E C 0.584 177.210 176.600 0.043 0.000 1.046 37 E CA 0.524 56.946 56.400 0.036 0.000 0.871 37 E CB -0.243 29.476 29.700 0.032 0.000 0.806 37 E HN 0.231 nan 8.360 nan 0.000 0.533 38 N N 0.462 119.199 118.700 0.062 0.000 2.878 38 N HA -0.196 4.533 4.740 -0.018 0.000 0.247 38 N C -1.161 174.381 175.510 0.054 0.000 1.021 38 N CA 0.789 53.872 53.050 0.056 0.000 0.873 38 N CB -0.831 37.671 38.487 0.025 0.000 1.128 38 N HN 0.383 nan 8.380 nan 0.000 0.571 39 E N -0.008 120.242 120.200 0.083 0.000 2.343 39 E HA 0.436 4.776 4.350 -0.018 0.000 0.269 39 E C 0.844 177.516 176.600 0.121 0.000 1.047 39 E CA -0.059 56.388 56.400 0.078 0.000 0.874 39 E CB 0.580 30.334 29.700 0.090 0.000 1.033 39 E HN 0.323 nan 8.360 nan 0.000 0.409 40 G N 1.688 110.507 108.800 0.030 0.000 2.349 40 G HA2 0.282 4.231 3.960 -0.018 0.000 0.281 40 G HA3 0.282 4.231 3.960 -0.018 0.000 0.281 40 G C -0.037 174.906 174.900 0.071 0.000 1.182 40 G CA -0.385 44.698 45.100 -0.029 0.000 0.899 40 G HN 0.608 nan 8.290 nan 0.000 0.455 41 F N 0.227 120.174 119.950 -0.005 0.000 2.680 41 F HA 0.534 5.051 4.527 -0.017 0.000 0.290 41 F C 0.619 176.416 175.800 -0.005 0.000 1.114 41 F CA -1.042 56.957 58.000 -0.002 0.000 1.333 41 F CB 0.230 39.219 39.000 -0.018 0.000 1.091 41 F HN 0.430 nan 8.300 nan 0.000 0.606 42 c N 0.633 118.808 118.600 -0.709 0.000 3.213 42 c HA 0.858 5.418 4.570 -0.018 0.000 0.319 42 c C 0.711 174.628 174.090 -0.289 0.000 1.386 42 c CA -0.373 55.704 56.329 -0.421 0.000 1.494 42 c CB 1.209 43.417 42.510 -0.503 0.000 1.905 42 c HN 0.653 nan 8.230 nan 0.000 0.456 43 G N -0.482 108.237 108.800 -0.135 0.000 2.552 43 G HA2 0.789 4.738 3.960 -0.018 0.000 0.324 43 G HA3 0.789 4.738 3.960 -0.018 0.000 0.324 43 G C -0.578 174.303 174.900 -0.031 0.000 1.217 43 G CA 0.036 45.116 45.100 -0.033 0.000 0.989 43 G HN 1.324 nan 8.290 nan 0.000 0.490 44 G N -1.778 107.049 108.800 0.043 0.000 2.646 44 G HA2 0.553 4.502 3.960 -0.018 0.000 0.291 44 G HA3 0.553 4.502 3.960 -0.018 0.000 0.291 44 G C -1.265 173.713 174.900 0.131 0.000 1.445 44 G CA -0.403 44.740 45.100 0.073 0.000 0.814 44 G HN 0.672 nan 8.290 nan 0.000 0.495 45 T N 1.002 115.648 114.554 0.152 0.000 2.824 45 T HA 0.500 4.840 4.350 -0.018 0.000 0.282 45 T C 0.169 174.981 174.700 0.187 0.000 0.993 45 T CA -0.255 61.959 62.100 0.191 0.000 0.967 45 T CB 1.394 70.369 68.868 0.179 0.000 0.960 45 T HN 0.421 nan 8.240 nan 0.000 0.441 46 I N 3.894 124.590 120.570 0.209 0.000 2.379 46 I HA 0.146 4.305 4.170 -0.018 0.000 0.290 46 I C 1.002 177.224 176.117 0.176 0.000 1.063 46 I CA -0.102 61.312 61.300 0.192 0.000 1.351 46 I CB 0.703 38.816 38.000 0.188 0.000 1.410 46 I HN 0.590 nan 8.210 nan 0.000 0.505 47 L N 4.892 126.231 121.223 0.193 0.000 2.286 47 L HA 0.109 4.438 4.340 -0.018 0.000 0.203 47 L C 0.984 177.970 176.870 0.192 0.000 1.068 47 L CA 0.473 55.416 54.840 0.171 0.000 0.811 47 L CB -0.112 42.060 42.059 0.187 0.000 0.989 47 L HN 0.773 nan 8.230 nan 0.000 0.467 48 S N -1.955 113.917 115.700 0.286 0.000 2.819 48 S HA 0.130 4.590 4.470 -0.018 0.000 0.299 48 S C 0.443 175.278 174.600 0.392 0.000 1.192 48 S CA -0.398 58.019 58.200 0.362 0.000 0.847 48 S CB 1.206 64.623 63.200 0.362 0.000 1.224 48 S HN 0.267 nan 8.310 nan 0.000 0.537 49 E N -0.071 120.287 120.200 0.265 0.000 2.274 49 E HA -0.027 4.312 4.350 -0.018 0.000 0.194 49 E C 0.543 176.948 176.600 -0.325 0.000 0.996 49 E CA 1.018 57.301 56.400 -0.194 0.000 0.840 49 E CB -0.397 28.967 29.700 -0.561 0.000 0.772 49 E HN 0.542 nan 8.360 nan 0.000 0.491 50 F N -0.425 119.515 119.950 -0.016 0.000 2.717 50 F HA 0.284 4.801 4.527 -0.018 0.000 0.297 50 F C -0.007 175.544 175.800 -0.414 0.000 1.113 50 F CA -0.178 57.684 58.000 -0.229 0.000 1.319 50 F CB 0.543 39.352 39.000 -0.318 0.000 1.097 50 F HN -0.134 nan 8.300 nan 0.000 0.595 51 Y N 0.580 121.003 120.300 0.205 0.000 2.393 51 Y HA 0.562 5.101 4.550 -0.018 0.000 0.341 51 Y C -0.143 175.834 175.900 0.129 0.000 0.988 51 Y CA -1.400 56.790 58.100 0.151 0.000 1.078 51 Y CB 1.418 39.960 38.460 0.136 0.000 1.203 51 Y HN -0.352 nan 8.280 nan 0.000 0.453 52 I N 4.333 125.067 120.570 0.274 0.000 2.509 52 I HA 0.299 4.458 4.170 -0.018 0.000 0.293 52 I C -0.918 175.330 176.117 0.218 0.000 1.020 52 I CA -0.966 60.460 61.300 0.210 0.000 1.088 52 I CB 1.697 39.792 38.000 0.159 0.000 1.267 52 I HN 0.431 nan 8.210 nan 0.000 0.430 53 L N 5.366 126.704 121.223 0.192 0.000 2.309 53 L HA 0.779 5.108 4.340 -0.018 0.000 0.282 53 L C -0.066 176.885 176.870 0.135 0.000 1.036 53 L CA 0.634 55.584 54.840 0.183 0.000 0.806 53 L CB 1.651 43.822 42.059 0.187 0.000 1.220 53 L HN 0.815 nan 8.230 nan 0.000 0.429 54 T N 2.777 117.394 114.554 0.104 0.000 2.711 54 T HA 0.781 5.120 4.350 -0.018 0.000 0.302 54 T C -1.263 173.426 174.700 -0.019 0.000 1.373 54 T CA -0.036 62.083 62.100 0.032 0.000 1.000 54 T CB 0.947 69.806 68.868 -0.014 0.000 1.483 54 T HN 0.941 nan 8.240 nan 0.000 0.499 55 A N 0.509 123.273 122.820 -0.093 0.000 2.322 55 A HA 0.742 5.052 4.320 -0.018 0.000 0.269 55 A C 1.431 178.852 177.584 -0.272 0.000 1.094 55 A CA 0.337 52.284 52.037 -0.151 0.000 0.807 55 A CB 0.177 19.075 19.000 -0.170 0.000 1.047 55 A HN 1.223 nan 8.150 nan 0.000 0.487 56 A N 0.521 123.099 122.820 -0.403 0.000 1.930 56 A HA -0.040 4.269 4.320 -0.018 0.000 0.215 56 A C 1.795 179.083 177.584 -0.493 0.000 1.176 56 A CA 1.407 53.096 52.037 -0.580 0.000 0.632 56 A CB -0.966 17.394 19.000 -1.067 0.000 0.819 56 A HN 1.090 nan 8.150 nan 0.000 0.445 57 H N -1.295 117.505 119.070 -0.448 0.000 2.518 57 H HA -0.125 4.420 4.556 -0.018 0.000 0.292 57 H C 1.737 177.176 175.328 0.184 0.000 1.068 57 H CA 1.526 57.619 56.048 0.075 0.000 1.275 57 H CB -0.811 28.981 29.762 0.050 0.000 1.375 57 H HN 0.390 nan 8.280 nan 0.000 0.563 58 c N 1.255 119.592 118.600 -0.440 0.000 2.432 58 c HA 0.051 4.611 4.570 -0.018 0.000 0.282 58 c C 2.245 176.265 174.090 -0.116 0.000 1.388 58 c CA 0.077 56.258 56.329 -0.246 0.000 1.777 58 c CB -0.932 41.397 42.510 -0.302 0.000 1.882 58 c HN 0.476 nan 8.230 nan 0.000 0.520 59 L N -0.258 120.824 121.223 -0.236 0.000 2.939 59 L HA 0.114 4.444 4.340 -0.018 0.000 0.239 59 L C -0.547 175.972 176.870 -0.585 0.000 1.325 59 L CA 0.469 55.096 54.840 -0.355 0.000 1.170 59 L CB -0.661 41.179 42.059 -0.366 0.000 1.538 59 L HN 0.384 nan 8.230 nan 0.000 0.452 60 Y N -0.258 120.022 120.300 -0.033 0.000 2.712 60 Y HA 0.414 4.957 4.550 -0.012 0.000 0.287 60 Y C 0.929 176.789 175.900 -0.067 0.000 0.944 60 Y CA -1.140 56.953 58.100 -0.012 0.000 1.122 60 Y CB 0.222 38.711 38.460 0.047 0.000 1.182 60 Y HN 0.196 nan 8.280 nan 0.000 0.632 61 A N 0.828 123.381 122.820 -0.444 0.000 2.555 61 A HA -0.227 4.083 4.320 -0.018 0.000 0.239 61 A C 1.695 179.202 177.584 -0.129 0.000 1.105 61 A CA 1.423 53.208 52.037 -0.421 0.000 0.993 61 A CB 0.337 18.811 19.000 -0.876 0.000 0.894 61 A HN 0.781 nan 8.150 nan 0.000 0.446 62 K N 1.372 121.742 120.400 -0.051 0.000 1.965 62 K HA -0.064 4.245 4.320 -0.018 0.000 0.214 62 K C 1.140 177.788 176.600 0.081 0.000 1.042 62 K CA 1.438 57.733 56.287 0.014 0.000 0.950 62 K CB 0.005 32.508 32.500 0.005 0.000 0.733 62 K HN 0.765 nan 8.250 nan 0.000 0.441 63 R N -0.159 120.390 120.500 0.082 0.000 2.711 63 R HA 0.315 4.644 4.340 -0.018 0.000 0.284 63 R C -1.469 174.952 176.300 0.203 0.000 0.968 63 R CA -0.635 55.515 56.100 0.082 0.000 0.924 63 R CB 1.019 31.323 30.300 0.007 0.000 1.162 63 R HN 0.188 nan 8.270 nan 0.000 0.465 64 F N 0.447 120.445 119.950 0.080 0.000 2.654 64 F HA 0.577 5.093 4.527 -0.018 0.000 0.308 64 F C -1.604 174.268 175.800 0.120 0.000 1.108 64 F CA -1.231 56.867 58.000 0.164 0.000 0.957 64 F CB 1.151 40.379 39.000 0.380 0.000 1.309 64 F HN 0.205 nan 8.300 nan 0.000 0.446 65 K N 1.400 121.902 120.400 0.171 0.000 2.280 65 K HA 0.757 5.067 4.320 -0.018 0.000 0.234 65 K C -1.360 175.375 176.600 0.225 0.000 1.028 65 K CA -1.068 55.256 56.287 0.061 0.000 0.882 65 K CB 2.655 35.187 32.500 0.052 0.000 1.194 65 K HN 0.721 nan 8.250 nan 0.000 0.458 66 V N 0.859 120.869 119.914 0.160 0.000 2.487 66 V HA 0.515 4.625 4.120 -0.018 0.000 0.298 66 V C -0.832 175.343 176.094 0.134 0.000 1.028 66 V CA -0.752 61.649 62.300 0.168 0.000 0.860 66 V CB 1.559 33.485 31.823 0.172 0.000 0.991 66 V HN 0.723 nan 8.190 nan 0.000 0.427 67 R N 4.637 125.193 120.500 0.093 0.000 2.589 67 R HA 0.857 5.186 4.340 -0.018 0.000 0.293 67 R C -1.087 175.267 176.300 0.090 0.000 0.963 67 R CA -0.282 55.867 56.100 0.082 0.000 0.905 67 R CB 2.033 32.345 30.300 0.021 0.000 1.144 67 R HN 0.905 nan 8.270 nan 0.000 0.459 68 V N 0.688 120.666 119.914 0.106 0.000 3.040 68 V HA 0.822 4.931 4.120 -0.018 0.000 0.312 68 V C 0.491 176.633 176.094 0.081 0.000 1.115 68 V CA 0.014 62.371 62.300 0.096 0.000 0.998 68 V CB 1.553 33.434 31.823 0.097 0.000 1.042 68 V HN 0.961 nan 8.190 nan 0.000 0.433 69 G N 1.055 109.893 108.800 0.062 0.000 2.162 69 G HA2 -0.213 3.736 3.960 -0.018 0.000 0.260 69 G HA3 -0.213 3.736 3.960 -0.018 0.000 0.260 69 G C -0.048 174.882 174.900 0.050 0.000 0.976 69 G CA 0.551 45.675 45.100 0.041 0.000 0.655 69 G HN 1.201 nan 8.290 nan 0.000 0.533 70 D N -0.481 119.973 120.400 0.090 0.000 2.210 70 D HA 0.598 5.227 4.640 -0.018 0.000 0.249 70 D C 1.390 177.853 176.300 0.271 0.000 1.078 70 D CA -0.614 53.460 54.000 0.123 0.000 0.875 70 D CB 0.613 41.442 40.800 0.049 0.000 1.175 70 D HN 0.282 nan 8.370 nan 0.000 0.440 71 R N 1.985 122.624 120.500 0.233 0.000 2.556 71 R HA 0.137 4.466 4.340 -0.018 0.000 0.276 71 R C 0.052 176.526 176.300 0.290 0.000 0.931 71 R CA -0.285 55.956 56.100 0.235 0.000 1.061 71 R CB 0.650 30.983 30.300 0.054 0.000 1.432 71 R HN 0.238 nan 8.270 nan 0.000 0.547 72 N N 1.199 120.031 118.700 0.219 0.000 2.640 72 N HA -0.004 4.725 4.740 -0.018 0.000 0.262 72 N C 0.171 175.719 175.510 0.064 0.000 1.174 72 N CA 0.056 53.200 53.050 0.157 0.000 0.791 72 N CB 1.513 40.049 38.487 0.081 0.000 1.279 72 N HN 0.015 nan 8.380 nan 0.000 0.535 73 T N -0.318 114.240 114.554 0.007 0.000 3.288 73 T HA -0.138 4.201 4.350 -0.018 0.000 0.267 73 T C 0.838 175.510 174.700 -0.047 0.000 1.201 73 T CA 1.306 63.338 62.100 -0.114 0.000 1.036 73 T CB -0.190 68.550 68.868 -0.212 0.000 0.891 73 T HN 0.747 nan 8.240 nan 0.000 0.571 74 E N -0.547 119.648 120.200 -0.007 0.000 2.489 74 E HA 0.126 4.465 4.350 -0.018 0.000 0.208 74 E C 0.381 176.982 176.600 0.003 0.000 0.814 74 E CA -0.450 55.949 56.400 -0.002 0.000 1.348 74 E CB -0.010 29.695 29.700 0.008 0.000 1.334 74 E HN 0.341 nan 8.360 nan 0.000 0.672 75 Q N 2.289 122.095 119.800 0.011 0.000 2.566 75 Q HA 0.140 4.469 4.340 -0.018 0.000 0.221 75 Q C -1.034 174.970 176.000 0.007 0.000 1.195 75 Q CA -0.225 55.584 55.803 0.010 0.000 0.967 75 Q CB 1.138 29.885 28.738 0.015 0.000 1.337 75 Q HN 0.095 nan 8.270 nan 0.000 0.553 76 E N 2.130 122.330 120.200 0.001 0.000 2.637 76 E HA -0.196 4.144 4.350 -0.018 0.000 0.231 76 E C -0.196 176.405 176.600 0.001 0.000 1.226 76 E CA 0.518 56.916 56.400 -0.002 0.000 0.950 76 E CB -0.022 29.674 29.700 -0.005 0.000 1.049 76 E HN 0.485 nan 8.360 nan 0.000 0.494 77 E N 3.005 123.208 120.200 0.006 0.000 2.401 77 E HA -0.118 4.221 4.350 -0.018 0.000 0.199 77 E C 1.592 178.194 176.600 0.003 0.000 1.023 77 E CA 0.520 56.923 56.400 0.006 0.000 0.859 77 E CB -0.092 29.615 29.700 0.011 0.000 0.780 77 E HN 0.839 nan 8.360 nan 0.000 0.523 78 G N 0.499 109.299 108.800 0.001 0.000 2.257 78 G HA2 -0.354 3.595 3.960 -0.018 0.000 0.267 78 G HA3 -0.354 3.595 3.960 -0.018 0.000 0.267 78 G C 0.933 175.833 174.900 0.000 0.000 0.984 78 G CA 0.319 45.418 45.100 -0.002 0.000 0.626 78 G HN 0.518 nan 8.290 nan 0.000 0.540 79 G N -0.061 108.742 108.800 0.004 0.000 3.233 79 G HA2 0.509 4.459 3.960 -0.018 0.000 0.227 79 G HA3 0.509 4.459 3.960 -0.018 0.000 0.227 79 G C 0.428 175.338 174.900 0.016 0.000 1.175 79 G CA 0.729 45.834 45.100 0.008 0.000 0.781 79 G HN 0.562 nan 8.290 nan 0.000 0.542 80 E N -0.177 120.031 120.200 0.015 0.000 2.330 80 E HA 0.752 5.091 4.350 -0.018 0.000 0.256 80 E C -0.001 176.614 176.600 0.024 0.000 1.146 80 E CA -0.274 56.140 56.400 0.024 0.000 0.945 80 E CB 1.365 31.073 29.700 0.014 0.000 1.182 80 E HN 0.177 nan 8.360 nan 0.000 0.480 81 A N 0.062 122.907 122.820 0.042 0.000 2.530 81 A HA 0.487 4.796 4.320 -0.018 0.000 0.297 81 A C -1.389 176.235 177.584 0.065 0.000 1.059 81 A CA -0.704 51.352 52.037 0.031 0.000 0.782 81 A CB 0.873 19.917 19.000 0.072 0.000 1.301 81 A HN 0.270 nan 8.150 nan 0.000 0.394 82 V N 3.774 123.668 119.914 -0.034 0.000 2.617 82 V HA 0.557 4.667 4.120 -0.018 0.000 0.298 82 V C -0.127 175.877 176.094 -0.150 0.000 1.048 82 V CA -0.364 61.930 62.300 -0.009 0.000 0.964 82 V CB 1.556 33.363 31.823 -0.026 0.000 1.004 82 V HN 0.906 nan 8.190 nan 0.000 0.466 83 H N 2.157 121.223 119.070 -0.007 0.000 2.768 83 H HA 0.485 5.030 4.556 -0.018 0.000 0.371 83 H C -0.886 174.426 175.328 -0.027 0.000 1.151 83 H CA -0.684 55.354 56.048 -0.016 0.000 1.165 83 H CB 2.554 32.309 29.762 -0.011 0.000 1.722 83 H HN 0.648 nan 8.280 nan 0.000 0.543 84 E N 1.387 121.622 120.200 0.058 0.000 2.248 84 E HA 0.297 4.636 4.350 -0.018 0.000 0.272 84 E C -0.479 176.106 176.600 -0.025 0.000 1.008 84 E CA -0.958 55.431 56.400 -0.019 0.000 0.856 84 E CB 2.532 32.206 29.700 -0.042 0.000 1.120 84 E HN 0.151 nan 8.360 nan 0.000 0.397 85 V N 2.382 122.224 119.914 -0.119 0.000 2.432 85 V HA 0.016 4.125 4.120 -0.018 0.000 0.275 85 V C 1.206 177.244 176.094 -0.093 0.000 1.043 85 V CA 0.168 62.397 62.300 -0.119 0.000 0.925 85 V CB 1.164 32.834 31.823 -0.256 0.000 0.985 85 V HN 0.818 nan 8.190 nan 0.000 0.466 86 E N 4.066 124.231 120.200 -0.058 0.000 2.127 86 E HA 0.073 4.413 4.350 -0.018 0.000 0.191 86 E C 0.326 176.896 176.600 -0.050 0.000 0.964 86 E CA 0.761 57.127 56.400 -0.056 0.000 0.832 86 E CB 0.979 30.643 29.700 -0.061 0.000 0.790 86 E HN 0.659 nan 8.360 nan 0.000 0.465 87 V N -0.510 119.381 119.914 -0.038 0.000 2.888 87 V HA 0.552 4.661 4.120 -0.018 0.000 0.309 87 V C -0.677 175.435 176.094 0.029 0.000 1.114 87 V CA -0.953 61.341 62.300 -0.010 0.000 0.940 87 V CB 1.672 33.490 31.823 -0.009 0.000 1.021 87 V HN -0.002 nan 8.190 nan 0.000 0.426 88 V N 2.652 122.597 119.914 0.052 0.000 2.357 88 V HA 0.673 4.782 4.120 -0.018 0.000 0.284 88 V C -0.187 175.968 176.094 0.102 0.000 1.018 88 V CA -0.467 61.895 62.300 0.102 0.000 0.841 88 V CB 1.034 32.932 31.823 0.124 0.000 0.991 88 V HN 0.811 nan 8.190 nan 0.000 0.437 89 I N 4.779 125.427 120.570 0.130 0.000 2.313 89 I HA 0.425 4.585 4.170 -0.018 0.000 0.286 89 I C 0.319 176.601 176.117 0.274 0.000 1.091 89 I CA -0.267 61.115 61.300 0.137 0.000 1.216 89 I CB 0.848 38.869 38.000 0.035 0.000 1.434 89 I HN 0.727 nan 8.210 nan 0.000 0.487 90 K N 4.897 125.440 120.400 0.239 0.000 2.144 90 K HA 0.215 4.525 4.320 -0.018 0.000 0.270 90 K C 0.055 176.876 176.600 0.368 0.000 1.005 90 K CA -0.592 55.844 56.287 0.249 0.000 0.932 90 K CB 0.885 33.469 32.500 0.140 0.000 1.021 90 K HN 0.421 nan 8.250 nan 0.000 0.462 91 H N 3.148 122.322 119.070 0.174 0.000 2.803 91 H HA 0.007 4.552 4.556 -0.018 0.000 0.330 91 H C 0.241 175.643 175.328 0.123 0.000 1.057 91 H CA 0.462 56.545 56.048 0.060 0.000 1.458 91 H CB 0.925 30.437 29.762 -0.417 0.000 1.470 91 H HN 0.705 nan 8.280 nan 0.000 0.560 92 N N 4.401 123.245 118.700 0.241 0.000 2.058 92 N HA -0.139 4.591 4.740 -0.018 0.000 0.191 92 N C 1.356 176.947 175.510 0.135 0.000 1.037 92 N CA 1.134 54.289 53.050 0.176 0.000 0.848 92 N CB -0.030 38.512 38.487 0.092 0.000 1.021 92 N HN 0.537 nan 8.380 nan 0.000 0.422 93 R N 0.031 120.579 120.500 0.081 0.000 2.357 93 R HA 0.022 4.351 4.340 -0.018 0.000 0.202 93 R C -0.150 176.000 176.300 -0.251 0.000 1.047 93 R CA -0.142 55.752 56.100 -0.343 0.000 1.034 93 R CB -0.838 28.792 30.300 -1.117 0.000 0.875 93 R HN 0.256 nan 8.270 nan 0.000 0.473 94 F N 2.604 122.504 119.950 -0.082 0.000 2.538 94 F HA 0.012 4.532 4.527 -0.011 0.000 0.371 94 F C 0.261 176.066 175.800 0.008 0.000 1.087 94 F CA -0.247 57.767 58.000 0.023 0.000 1.250 94 F CB 0.669 39.709 39.000 0.067 0.000 1.110 94 F HN -0.127 nan 8.300 nan 0.000 0.570 95 T N 4.512 118.465 114.554 -1.002 0.000 2.881 95 T HA 0.350 4.689 4.350 -0.018 0.000 0.290 95 T C 0.428 174.417 174.700 -1.184 0.000 1.000 95 T CA -1.028 60.521 62.100 -0.918 0.000 0.978 95 T CB 1.789 70.428 68.868 -0.382 0.000 0.997 95 T HN 0.589 nan 8.240 nan 0.000 0.443 96 K N 1.951 121.742 120.400 -1.016 0.000 2.155 96 K HA -0.079 4.231 4.320 -0.018 0.000 0.203 96 K C 1.639 177.902 176.600 -0.560 0.000 1.052 96 K CA 0.962 56.779 56.287 -0.783 0.000 0.948 96 K CB -0.163 31.980 32.500 -0.595 0.000 0.728 96 K HN 0.844 nan 8.250 nan 0.000 0.448 97 E N 1.330 121.282 120.200 -0.414 0.000 2.478 97 E HA -0.083 4.257 4.350 -0.018 0.000 0.198 97 E C 0.864 177.308 176.600 -0.261 0.000 1.046 97 E CA 1.321 57.547 56.400 -0.290 0.000 0.870 97 E CB -0.273 29.300 29.700 -0.211 0.000 0.818 97 E HN 0.474 nan 8.360 nan 0.000 0.527 98 T N -5.207 109.189 114.554 -0.262 0.000 3.131 98 T HA 0.084 4.423 4.350 -0.018 0.000 0.283 98 T C 0.382 175.024 174.700 -0.095 0.000 0.906 98 T CA -0.249 61.744 62.100 -0.180 0.000 0.882 98 T CB -0.526 68.292 68.868 -0.083 0.000 1.208 98 T HN 0.064 nan 8.240 nan 0.000 0.561 99 Y N 1.131 121.258 120.300 -0.288 0.000 4.753 99 Y HA -0.196 4.344 4.550 -0.016 0.000 0.232 99 Y C 0.402 176.383 175.900 0.135 0.000 1.029 99 Y CA 0.679 58.726 58.100 -0.088 0.000 1.996 99 Y CB -1.818 36.375 38.460 -0.445 0.000 1.602 99 Y HN 0.460 nan 8.280 nan 0.000 0.621 100 D N -0.347 120.169 120.400 0.194 0.000 2.341 100 D HA 0.286 4.916 4.640 -0.018 0.000 0.245 100 D C 0.242 176.767 176.300 0.375 0.000 1.106 100 D CA 0.294 54.419 54.000 0.209 0.000 0.905 100 D CB 0.127 41.039 40.800 0.188 0.000 1.202 100 D HN 0.082 nan 8.370 nan 0.000 0.426 101 F N 0.751 120.761 119.950 0.100 0.000 3.040 101 F HA -0.222 4.294 4.527 -0.018 0.000 0.298 101 F C 0.378 176.117 175.800 -0.102 0.000 0.948 101 F CA 0.295 58.164 58.000 -0.218 0.000 1.022 101 F CB -1.312 37.437 39.000 -0.418 0.000 1.023 101 F HN 0.357 nan 8.300 nan 0.000 0.742 102 D N 2.159 122.618 120.400 0.098 0.000 2.713 102 D HA 0.441 5.071 4.640 -0.018 0.000 0.229 102 D C 0.055 176.251 176.300 -0.173 0.000 1.136 102 D CA 0.279 54.291 54.000 0.020 0.000 1.010 102 D CB 0.004 40.992 40.800 0.314 0.000 1.084 102 D HN 0.483 nan 8.370 nan 0.000 0.495 103 I N 0.277 120.642 120.570 -0.341 0.000 3.095 103 I HA 0.781 4.941 4.170 -0.018 0.000 0.310 103 I C -1.827 174.178 176.117 -0.186 0.000 1.196 103 I CA -0.794 60.328 61.300 -0.297 0.000 0.985 103 I CB 1.931 39.612 38.000 -0.532 0.000 1.250 103 I HN 0.206 nan 8.210 nan 0.000 0.446 104 A N 4.319 127.151 122.820 0.021 0.000 2.594 104 A HA 0.663 4.973 4.320 -0.018 0.000 0.296 104 A C -2.146 175.609 177.584 0.285 0.000 1.056 104 A CA -0.451 51.705 52.037 0.198 0.000 0.693 104 A CB 1.442 20.476 19.000 0.057 0.000 1.278 104 A HN 0.428 nan 8.150 nan 0.000 0.408 105 V N 1.876 121.993 119.914 0.338 0.000 2.604 105 V HA 0.569 4.679 4.120 -0.018 0.000 0.305 105 V C -0.555 175.682 176.094 0.239 0.000 1.043 105 V CA -0.416 62.049 62.300 0.275 0.000 0.888 105 V CB 1.601 33.559 31.823 0.224 0.000 0.995 105 V HN 0.729 nan 8.190 nan 0.000 0.429 106 L N 4.404 125.774 121.223 0.244 0.000 2.305 106 L HA 0.645 4.975 4.340 -0.018 0.000 0.284 106 L C -0.049 176.892 176.870 0.118 0.000 1.013 106 L CA -0.643 54.309 54.840 0.186 0.000 0.819 106 L CB 1.611 43.787 42.059 0.195 0.000 1.227 106 L HN 0.585 nan 8.230 nan 0.000 0.417 107 R N 3.834 124.338 120.500 0.007 0.000 2.202 107 R HA 0.516 4.846 4.340 -0.018 0.000 0.334 107 R C -0.863 175.353 176.300 -0.139 0.000 1.036 107 R CA -0.212 55.730 56.100 -0.264 0.000 0.878 107 R CB 0.468 30.633 30.300 -0.225 0.000 1.067 107 R HN 0.560 nan 8.270 nan 0.000 0.457 108 L N 3.931 125.095 121.223 -0.099 0.000 2.453 108 L HA 0.185 4.515 4.340 -0.018 0.000 0.261 108 L C 1.557 178.489 176.870 0.102 0.000 1.179 108 L CA -0.358 54.505 54.840 0.038 0.000 0.813 108 L CB 0.680 42.767 42.059 0.047 0.000 1.110 108 L HN 0.685 nan 8.230 nan 0.000 0.466 109 K N 0.723 121.186 120.400 0.105 0.000 2.137 109 K HA 0.002 4.311 4.320 -0.018 0.000 0.202 109 K C 0.500 177.217 176.600 0.195 0.000 1.052 109 K CA 0.962 57.305 56.287 0.093 0.000 0.961 109 K CB 0.170 32.694 32.500 0.039 0.000 0.741 109 K HN 0.836 nan 8.250 nan 0.000 0.452 110 T N -0.064 114.626 114.554 0.227 0.000 2.908 110 T HA 0.530 4.870 4.350 -0.018 0.000 0.290 110 T C -2.919 171.815 174.700 0.056 0.000 1.034 110 T CA -2.366 59.850 62.100 0.194 0.000 1.010 110 T CB 2.201 71.124 68.868 0.091 0.000 1.068 110 T HN -0.167 nan 8.240 nan 0.000 0.481 111 P HA 0.303 nan 4.420 nan 0.000 0.271 111 P C -0.438 176.643 177.300 -0.366 0.000 1.216 111 P CA -0.414 62.239 63.100 -0.745 0.000 0.776 111 P CB 0.285 31.522 31.700 -0.772 0.000 0.881 112 I N 1.988 122.227 120.570 -0.551 0.000 2.416 112 I HA 0.108 4.267 4.170 -0.018 0.000 0.288 112 I C 1.084 176.886 176.117 -0.525 0.000 1.051 112 I CA -0.121 60.907 61.300 -0.454 0.000 1.375 112 I CB 0.651 38.426 38.000 -0.374 0.000 1.407 112 I HN 0.307 nan 8.210 nan 0.000 0.516 113 T N 5.248 119.650 114.554 -0.254 0.000 2.749 113 T HA 0.375 4.714 4.350 -0.018 0.000 0.295 113 T C -0.340 174.289 174.700 -0.118 0.000 0.936 113 T CA -0.529 61.410 62.100 -0.269 0.000 1.060 113 T CB 0.074 68.877 68.868 -0.108 0.000 0.904 113 T HN 0.133 nan 8.240 nan 0.000 0.500 114 F N 5.523 125.458 119.950 -0.024 0.000 2.438 114 F HA 0.552 5.069 4.527 -0.018 0.000 0.356 114 F C 1.213 177.007 175.800 -0.011 0.000 1.099 114 F CA -0.909 57.082 58.000 -0.014 0.000 1.185 114 F CB 0.434 39.430 39.000 -0.007 0.000 1.115 114 F HN 0.738 nan 8.300 nan 0.000 0.526 115 R N 2.661 123.271 120.500 0.184 0.000 3.142 115 R HA 0.531 4.860 4.340 -0.018 0.000 0.260 115 R C -1.036 175.292 176.300 0.047 0.000 1.129 115 R CA -1.097 55.056 56.100 0.089 0.000 0.976 115 R CB 0.442 30.775 30.300 0.056 0.000 1.396 115 R HN 0.485 nan 8.270 nan 0.000 0.434 116 M N 2.064 121.673 119.600 0.016 0.000 2.260 116 M HA 0.110 4.580 4.480 -0.018 0.000 0.348 116 M C -0.499 175.783 176.300 -0.031 0.000 1.342 116 M CA 1.552 56.842 55.300 -0.017 0.000 1.040 116 M CB -0.648 31.941 32.600 -0.018 0.000 1.810 116 M HN 0.738 nan 8.290 nan 0.000 0.453 117 N N 1.040 119.693 118.700 -0.080 0.000 2.800 117 N HA -0.141 4.589 4.740 -0.018 0.000 0.250 117 N C -1.395 174.067 175.510 -0.081 0.000 1.078 117 N CA 0.786 53.769 53.050 -0.112 0.000 0.804 117 N CB -1.286 37.156 38.487 -0.075 0.000 1.135 117 N HN 0.400 nan 8.380 nan 0.000 0.565 118 V N -0.455 119.436 119.914 -0.038 0.000 2.568 118 V HA 0.813 4.922 4.120 -0.018 0.000 0.276 118 V C -0.467 175.649 176.094 0.038 0.000 1.002 118 V CA -0.163 62.162 62.300 0.042 0.000 0.879 118 V CB 1.366 33.265 31.823 0.127 0.000 1.040 118 V HN 0.319 nan 8.190 nan 0.000 0.457 119 A N 6.350 129.110 122.820 -0.100 0.000 2.594 119 A HA 1.032 5.341 4.320 -0.018 0.000 0.295 119 A C -3.280 174.177 177.584 -0.212 0.000 1.071 119 A CA -1.429 50.398 52.037 -0.350 0.000 0.685 119 A CB 2.653 21.531 19.000 -0.204 0.000 1.285 119 A HN 0.410 nan 8.150 nan 0.000 0.405 120 P HA 0.512 nan 4.420 nan 0.000 0.282 120 P C -0.309 176.998 177.300 0.012 0.000 1.249 120 P CA -0.013 63.022 63.100 -0.109 0.000 0.806 120 P CB 1.678 33.260 31.700 -0.197 0.000 0.984 121 A N 2.374 125.192 122.820 -0.004 0.000 2.316 121 A HA 0.392 4.701 4.320 -0.018 0.000 0.284 121 A C 0.248 177.708 177.584 -0.205 0.000 1.115 121 A CA -0.412 51.445 52.037 -0.300 0.000 0.812 121 A CB -0.092 18.620 19.000 -0.479 0.000 1.064 121 A HN 0.634 nan 8.150 nan 0.000 0.489 122 C N 2.210 121.317 119.300 -0.320 0.000 2.601 122 C HA 0.416 4.865 4.460 -0.018 0.000 0.409 122 C C 0.707 175.721 174.990 0.040 0.000 1.293 122 C CA -0.530 58.367 59.018 -0.203 0.000 2.101 122 C CB -0.377 27.053 27.740 -0.517 0.000 2.639 122 C HN 0.720 nan 8.230 nan 0.000 0.592 123 L N 2.351 123.649 121.223 0.126 0.000 2.448 123 L HA 0.511 4.840 4.340 -0.018 0.000 0.258 123 L C 0.400 177.444 176.870 0.290 0.000 1.104 123 L CA 0.386 55.340 54.840 0.190 0.000 0.800 123 L CB 0.532 42.670 42.059 0.131 0.000 1.241 123 L HN 0.672 nan 8.230 nan 0.000 0.472 124 E N 0.789 121.058 120.200 0.116 0.000 2.195 124 E HA 0.162 4.501 4.350 -0.018 0.000 0.271 124 E C 0.571 177.221 176.600 0.084 0.000 0.923 124 E CA -0.591 55.856 56.400 0.077 0.000 0.790 124 E CB 1.640 31.359 29.700 0.032 0.000 1.155 124 E HN 0.385 nan 8.360 nan 0.000 0.402 125 R N 3.053 123.583 120.500 0.049 0.000 2.115 125 R HA -0.202 4.128 4.340 -0.018 0.000 0.239 125 R C 0.839 177.129 176.300 -0.017 0.000 1.133 125 R CA 2.270 58.379 56.100 0.015 0.000 0.935 125 R CB -0.293 30.013 30.300 0.011 0.000 0.853 125 R HN 0.580 nan 8.270 nan 0.000 0.433 126 D N -1.087 119.313 120.400 -0.001 0.000 2.084 126 D HA -0.169 4.460 4.640 -0.018 0.000 0.196 126 D C 1.602 177.879 176.300 -0.038 0.000 0.985 126 D CA 1.043 55.028 54.000 -0.026 0.000 0.826 126 D CB -0.682 40.114 40.800 -0.006 0.000 0.978 126 D HN 0.322 nan 8.370 nan 0.000 0.456 127 W N 2.178 123.372 121.300 -0.176 0.000 2.321 127 W HA -0.215 4.434 4.660 -0.018 0.000 0.306 127 W C 2.336 178.677 176.519 -0.297 0.000 1.217 127 W CA 2.503 59.703 57.345 -0.243 0.000 1.257 127 W CB -0.411 28.884 29.460 -0.276 0.000 1.145 127 W HN -0.018 nan 8.180 nan 0.000 0.509 128 A N 0.374 123.059 122.820 -0.224 0.000 1.858 128 A HA -0.261 4.048 4.320 -0.018 0.000 0.216 128 A C 1.848 179.163 177.584 -0.449 0.000 1.190 128 A CA 2.048 53.848 52.037 -0.395 0.000 0.617 128 A CB -1.019 17.887 19.000 -0.156 0.000 0.827 128 A HN 0.489 nan 8.150 nan 0.000 0.443 129 E N -0.363 119.644 120.200 -0.321 0.000 2.153 129 E HA -0.105 4.235 4.350 -0.018 0.000 0.194 129 E C 1.453 177.834 176.600 -0.366 0.000 0.988 129 E CA 1.066 57.269 56.400 -0.328 0.000 0.811 129 E CB -0.188 29.374 29.700 -0.231 0.000 0.746 129 E HN 0.460 nan 8.360 nan 0.000 0.466 130 S N 0.183 115.659 115.700 -0.373 0.000 2.763 130 S HA 0.064 4.524 4.470 -0.018 0.000 0.237 130 S C 0.988 175.308 174.600 -0.467 0.000 0.966 130 S CA -0.093 57.893 58.200 -0.356 0.000 1.017 130 S CB -0.600 62.440 63.200 -0.267 0.000 0.780 130 S HN 0.238 nan 8.310 nan 0.000 0.476 131 M N -0.188 119.036 119.600 -0.627 0.000 2.757 131 M HA -0.266 4.204 4.480 -0.018 0.000 0.145 131 M C 1.268 176.986 176.300 -0.971 0.000 0.694 131 M CA 1.732 56.363 55.300 -1.115 0.000 0.517 131 M CB -2.543 29.459 32.600 -0.997 0.000 1.912 131 M HN 0.645 nan 8.290 nan 0.000 0.355 132 T N -3.967 110.255 114.554 -0.554 0.000 3.086 132 T HA 0.226 4.565 4.350 -0.018 0.000 0.250 132 T C 0.472 175.044 174.700 -0.213 0.000 1.074 132 T CA -0.004 61.879 62.100 -0.362 0.000 0.988 132 T CB 0.318 69.013 68.868 -0.289 0.000 0.988 132 T HN 0.348 nan 8.240 nan 0.000 0.530 133 Q N 1.236 120.936 119.800 -0.166 0.000 2.454 133 Q HA 0.259 4.589 4.340 -0.018 0.000 0.247 133 Q C 1.390 177.464 176.000 0.123 0.000 1.028 133 Q CA -0.087 55.722 55.803 0.010 0.000 0.910 133 Q CB 0.782 29.576 28.738 0.093 0.000 1.276 133 Q HN -0.043 nan 8.270 nan 0.000 0.489 134 K N 0.117 120.570 120.400 0.089 0.000 2.097 134 K HA -0.011 4.299 4.320 -0.018 0.000 0.205 134 K C 0.627 177.299 176.600 0.120 0.000 1.050 134 K CA 1.413 57.755 56.287 0.091 0.000 0.938 134 K CB -0.183 32.339 32.500 0.036 0.000 0.718 134 K HN 0.882 nan 8.250 nan 0.000 0.442 135 T N -3.079 111.517 114.554 0.070 0.000 2.838 135 T HA 0.719 5.059 4.350 -0.018 0.000 0.292 135 T C 0.082 174.673 174.700 -0.181 0.000 1.113 135 T CA -0.758 61.292 62.100 -0.084 0.000 1.008 135 T CB 2.342 71.171 68.868 -0.065 0.000 1.259 135 T HN 0.133 nan 8.240 nan 0.000 0.520 136 G N -0.361 108.231 108.800 -0.346 0.000 2.725 136 G HA2 0.643 4.592 3.960 -0.018 0.000 0.288 136 G HA3 0.643 4.592 3.960 -0.018 0.000 0.288 136 G C -1.708 172.957 174.900 -0.393 0.000 1.399 136 G CA -0.902 43.948 45.100 -0.417 0.000 0.859 136 G HN 0.733 nan 8.290 nan 0.000 0.479 137 I N 0.845 121.180 120.570 -0.391 0.000 2.433 137 I HA 0.510 4.670 4.170 -0.018 0.000 0.292 137 I C -0.367 175.613 176.117 -0.227 0.000 1.001 137 I CA -0.984 60.204 61.300 -0.186 0.000 1.119 137 I CB 1.079 39.119 38.000 0.066 0.000 1.289 137 I HN 0.278 nan 8.210 nan 0.000 0.438 138 V N 6.483 126.342 119.914 -0.092 0.000 2.628 138 V HA 0.842 4.951 4.120 -0.018 0.000 0.306 138 V C -0.248 175.888 176.094 0.069 0.000 1.045 138 V CA -0.060 62.276 62.300 0.060 0.000 0.905 138 V CB 2.052 34.012 31.823 0.228 0.000 0.997 138 V HN 0.992 nan 8.190 nan 0.000 0.436 139 S N 3.952 119.704 115.700 0.086 0.000 2.607 139 S HA 1.038 5.497 4.470 -0.018 0.000 0.273 139 S C -0.403 174.194 174.600 -0.005 0.000 1.148 139 S CA -0.116 58.093 58.200 0.014 0.000 0.833 139 S CB 1.782 64.975 63.200 -0.012 0.000 1.130 139 S HN 2.061 nan 8.310 nan 0.000 0.470 140 G N -0.292 108.445 108.800 -0.104 0.000 2.322 140 G HA2 0.458 4.407 3.960 -0.018 0.000 0.295 140 G HA3 0.458 4.407 3.960 -0.018 0.000 0.295 140 G C -1.378 173.383 174.900 -0.233 0.000 1.369 140 G CA -0.765 44.270 45.100 -0.107 0.000 0.821 140 G HN 0.563 nan 8.290 nan 0.000 0.536 141 F N 1.630 121.584 119.950 0.006 0.000 2.647 141 F HA 0.414 4.930 4.527 -0.018 0.000 0.300 141 F C 1.739 177.548 175.800 0.016 0.000 1.106 141 F CA 0.148 58.152 58.000 0.006 0.000 1.313 141 F CB 0.740 39.739 39.000 -0.003 0.000 1.007 141 F HN 0.641 nan 8.300 nan 0.000 0.536 142 G N 0.206 109.086 108.800 0.134 0.000 2.653 142 G HA2 0.254 4.203 3.960 -0.018 0.000 0.265 142 G HA3 0.254 4.203 3.960 -0.018 0.000 0.265 142 G C -0.066 174.886 174.900 0.085 0.000 1.237 142 G CA -0.669 44.493 45.100 0.103 0.000 0.946 142 G HN 0.119 nan 8.290 nan 0.000 0.522 143 R N -1.334 119.208 120.500 0.070 0.000 2.697 143 R HA 0.151 4.480 4.340 -0.018 0.000 0.265 143 R C 1.603 177.938 176.300 0.060 0.000 1.009 143 R CA 0.655 56.792 56.100 0.061 0.000 1.099 143 R CB 0.238 30.558 30.300 0.033 0.000 0.965 143 R HN 0.470 nan 8.270 nan 0.000 0.428 144 T N 0.758 115.359 114.554 0.079 0.000 3.067 144 T HA -0.014 4.326 4.350 -0.018 0.000 0.261 144 T C -0.154 174.629 174.700 0.137 0.000 1.110 144 T CA 1.029 63.182 62.100 0.088 0.000 1.113 144 T CB -0.226 68.692 68.868 0.083 0.000 0.917 144 T HN 0.598 nan 8.240 nan 0.000 0.499 148 K N 1.117 121.075 120.400 -0.737 0.000 2.365 148 K HA 0.149 4.459 4.320 -0.018 0.000 0.197 148 K C 1.094 177.735 176.600 0.067 0.000 1.042 148 K CA 0.565 56.790 56.287 -0.102 0.000 0.987 148 K CB 0.376 32.965 32.500 0.147 0.000 0.779 148 K HN 0.117 nan 8.250 nan 0.000 0.484 149 G N 2.029 110.916 108.800 0.145 0.000 2.518 149 G HA2 -0.096 3.853 3.960 -0.018 0.000 0.284 149 G HA3 -0.096 3.853 3.960 -0.018 0.000 0.284 149 G C -0.188 174.761 174.900 0.082 0.000 1.362 149 G CA -0.295 44.898 45.100 0.155 0.000 1.065 149 G HN 0.278 nan 8.290 nan 0.000 0.561 150 R N -1.083 119.466 120.500 0.081 0.000 2.787 150 R HA 0.535 4.865 4.340 -0.018 0.000 0.271 150 R C -0.362 175.983 176.300 0.074 0.000 0.993 150 R CA -0.879 55.262 56.100 0.068 0.000 0.993 150 R CB 0.891 31.229 30.300 0.062 0.000 1.155 150 R HN 0.380 nan 8.270 nan 0.000 0.486 151 Q N 1.024 120.870 119.800 0.077 0.000 2.369 151 Q HA 0.003 4.333 4.340 -0.018 0.000 0.295 151 Q C -0.482 175.583 176.000 0.108 0.000 1.075 151 Q CA 0.602 56.462 55.803 0.095 0.000 0.941 151 Q CB 0.820 29.613 28.738 0.093 0.000 1.260 151 Q HN 0.629 nan 8.270 nan 0.000 0.417 152 S N 1.188 116.974 115.700 0.143 0.000 2.584 152 S HA 0.204 4.663 4.470 -0.018 0.000 0.273 152 S C 0.501 175.238 174.600 0.228 0.000 1.311 152 S CA -0.303 57.990 58.200 0.155 0.000 1.034 152 S CB 0.837 64.112 63.200 0.125 0.000 0.939 152 S HN 0.749 nan 8.310 nan 0.000 0.513 153 T N 4.252 118.910 114.554 0.174 0.000 3.067 153 T HA 0.189 4.528 4.350 -0.018 0.000 0.257 153 T C 0.543 175.410 174.700 0.278 0.000 1.105 153 T CA 0.533 62.737 62.100 0.174 0.000 1.104 153 T CB 0.059 68.984 68.868 0.094 0.000 0.925 153 T HN 0.384 nan 8.240 nan 0.000 0.498 154 R N 1.019 121.658 120.500 0.233 0.000 2.732 154 R HA 0.478 4.808 4.340 -0.018 0.000 0.278 154 R C -0.898 175.342 176.300 -0.101 0.000 0.976 154 R CA -1.039 55.154 56.100 0.155 0.000 0.963 154 R CB 1.416 31.743 30.300 0.046 0.000 1.150 154 R HN 0.113 nan 8.270 nan 0.000 0.478 155 L N 2.303 123.294 121.223 -0.388 0.000 2.361 155 L HA 0.245 4.574 4.340 -0.018 0.000 0.278 155 L C -0.343 176.293 176.870 -0.391 0.000 1.113 155 L CA 0.664 54.991 54.840 -0.854 0.000 0.849 155 L CB 0.220 41.803 42.059 -0.793 0.000 1.155 155 L HN 0.413 nan 8.230 nan 0.000 0.452 156 K N 5.729 125.933 120.400 -0.327 0.000 2.258 156 K HA 0.791 5.100 4.320 -0.018 0.000 0.236 156 K C -0.898 175.622 176.600 -0.134 0.000 1.008 156 K CA -0.865 55.321 56.287 -0.169 0.000 0.869 156 K CB 2.004 34.444 32.500 -0.099 0.000 1.171 156 K HN 0.720 nan 8.250 nan 0.000 0.447 157 M N 0.055 119.608 119.600 -0.078 0.000 2.550 157 M HA 0.593 5.062 4.480 -0.018 0.000 0.292 157 M C -1.594 174.697 176.300 -0.015 0.000 1.221 157 M CA -0.958 54.317 55.300 -0.042 0.000 0.873 157 M CB 2.080 34.654 32.600 -0.043 0.000 1.727 157 M HN 0.480 nan 8.290 nan 0.000 0.459 158 L N 1.433 122.657 121.223 0.001 0.000 2.464 158 L HA 0.522 4.852 4.340 -0.018 0.000 0.266 158 L C -1.295 175.571 176.870 -0.007 0.000 0.965 158 L CA -0.311 54.534 54.840 0.007 0.000 0.833 158 L CB 2.472 44.547 42.059 0.026 0.000 1.296 158 L HN 1.037 nan 8.230 nan 0.000 0.405 159 E N 3.725 123.921 120.200 -0.007 0.000 2.180 159 E HA 0.355 4.695 4.350 -0.018 0.000 0.283 159 E C -1.010 175.571 176.600 -0.033 0.000 1.061 159 E CA -0.510 55.874 56.400 -0.028 0.000 0.861 159 E CB 1.049 30.744 29.700 -0.008 0.000 1.056 159 E HN 0.406 nan 8.360 nan 0.000 0.407 160 V N 3.432 123.298 119.914 -0.080 0.000 2.378 160 V HA 0.548 4.657 4.120 -0.018 0.000 0.288 160 V C -2.384 173.643 176.094 -0.113 0.000 1.016 160 V CA -2.521 59.748 62.300 -0.052 0.000 0.840 160 V CB 1.000 32.819 31.823 -0.006 0.000 0.994 160 V HN 0.571 nan 8.190 nan 0.000 0.431 161 P HA 0.128 nan 4.420 nan 0.000 0.269 161 P C -0.853 176.410 177.300 -0.062 0.000 1.209 161 P CA 0.167 63.236 63.100 -0.051 0.000 0.776 161 P CB 0.503 32.209 31.700 0.010 0.000 0.876 162 Y N 0.555 120.848 120.300 -0.010 0.000 2.411 162 Y HA 0.117 4.656 4.550 -0.018 0.000 0.333 162 Y C 0.929 176.780 175.900 -0.082 0.000 1.186 162 Y CA 0.344 58.422 58.100 -0.037 0.000 1.381 162 Y CB 0.464 38.859 38.460 -0.108 0.000 1.273 162 Y HN 0.054 nan 8.280 nan 0.000 0.546 163 V N 3.732 123.686 119.914 0.067 0.000 2.472 163 V HA 0.088 4.197 4.120 -0.018 0.000 0.290 163 V C -0.248 175.773 176.094 -0.122 0.000 1.037 163 V CA -1.297 60.907 62.300 -0.160 0.000 0.908 163 V CB 1.591 33.118 31.823 -0.493 0.000 0.985 163 V HN 0.760 nan 8.190 nan 0.000 0.454 164 D N 3.134 123.451 120.400 -0.139 0.000 2.583 164 D HA -0.067 4.562 4.640 -0.018 0.000 0.232 164 D C 1.346 177.593 176.300 -0.088 0.000 1.128 164 D CA 0.453 54.396 54.000 -0.095 0.000 0.859 164 D CB 0.622 41.377 40.800 -0.074 0.000 1.169 164 D HN 0.524 nan 8.370 nan 0.000 0.481 165 R N 2.844 123.309 120.500 -0.058 0.000 2.096 165 R HA -0.171 4.159 4.340 -0.018 0.000 0.235 165 R C 1.236 177.528 176.300 -0.014 0.000 1.127 165 R CA 1.276 57.358 56.100 -0.030 0.000 0.968 165 R CB 0.010 30.293 30.300 -0.029 0.000 0.861 165 R HN 0.548 nan 8.270 nan 0.000 0.440 166 N N -0.103 118.587 118.700 -0.017 0.000 2.135 166 N HA -0.083 4.647 4.740 -0.018 0.000 0.186 166 N C 1.743 177.263 175.510 0.017 0.000 1.027 166 N CA 1.564 54.615 53.050 0.002 0.000 0.849 166 N CB -0.366 38.120 38.487 -0.002 0.000 1.002 166 N HN 0.096 nan 8.380 nan 0.000 0.425 167 S N 0.828 116.530 115.700 0.003 0.000 2.374 167 S HA -0.185 4.274 4.470 -0.018 0.000 0.227 167 S C 2.266 176.922 174.600 0.093 0.000 1.037 167 S CA 0.994 59.220 58.200 0.042 0.000 1.024 167 S CB -0.686 62.512 63.200 -0.004 0.000 0.861 167 S HN 0.504 nan 8.310 nan 0.000 0.456 168 c N 2.297 120.903 118.600 0.009 0.000 2.437 168 c HA -0.172 4.387 4.570 -0.018 0.000 0.284 168 c C 2.522 176.685 174.090 0.121 0.000 1.208 168 c CA 1.446 57.810 56.329 0.059 0.000 1.764 168 c CB -1.232 41.277 42.510 -0.002 0.000 2.039 168 c HN 0.591 nan 8.230 nan 0.000 0.444 169 K N 0.277 120.727 120.400 0.083 0.000 2.089 169 K HA -0.201 4.108 4.320 -0.018 0.000 0.210 169 K C 1.835 178.486 176.600 0.084 0.000 1.048 169 K CA 1.845 58.185 56.287 0.089 0.000 0.926 169 K CB -0.383 32.156 32.500 0.065 0.000 0.714 169 K HN 0.583 nan 8.250 nan 0.000 0.448 170 L N 0.818 122.088 121.223 0.078 0.000 2.017 170 L HA -0.189 4.140 4.340 -0.018 0.000 0.208 170 L C 2.576 179.489 176.870 0.070 0.000 1.073 170 L CA 1.581 56.461 54.840 0.065 0.000 0.745 170 L CB -0.648 41.448 42.059 0.062 0.000 0.894 170 L HN 0.291 nan 8.230 nan 0.000 0.432 171 S N -1.953 113.817 115.700 0.117 0.000 2.489 171 S HA -0.052 4.408 4.470 -0.018 0.000 0.228 171 S C 1.154 175.794 174.600 0.067 0.000 0.995 171 S CA 0.135 58.389 58.200 0.091 0.000 0.934 171 S CB -0.207 63.080 63.200 0.146 0.000 0.771 171 S HN 0.273 nan 8.310 nan 0.000 0.522 172 S N 0.953 116.715 115.700 0.103 0.000 2.513 172 S HA 0.386 4.846 4.470 -0.018 0.000 0.276 172 S C 0.712 175.330 174.600 0.030 0.000 1.254 172 S CA -0.680 57.595 58.200 0.125 0.000 1.053 172 S CB 0.866 64.200 63.200 0.224 0.000 0.958 172 S HN 0.336 nan 8.310 nan 0.000 0.491 173 S N 3.970 119.616 115.700 -0.091 0.000 2.607 173 S HA 0.251 4.711 4.470 -0.018 0.000 0.224 173 S C -0.505 173.679 174.600 -0.692 0.000 0.969 173 S CA 0.246 58.204 58.200 -0.403 0.000 0.927 173 S CB -0.335 62.510 63.200 -0.591 0.000 0.772 173 S HN 0.647 nan 8.310 nan 0.000 0.533 174 F N -0.193 119.820 119.950 0.105 0.000 2.640 174 F HA 0.511 5.027 4.527 -0.019 0.000 0.324 174 F C -0.063 175.810 175.800 0.122 0.000 1.077 174 F CA -1.681 56.354 58.000 0.058 0.000 0.965 174 F CB 0.679 39.630 39.000 -0.082 0.000 1.351 174 F HN -0.195 nan 8.300 nan 0.000 0.487 175 I N 3.962 124.712 120.570 0.300 0.000 2.494 175 I HA 0.061 4.220 4.170 -0.018 0.000 0.289 175 I C -0.448 175.826 176.117 0.263 0.000 1.106 175 I CA -0.008 61.419 61.300 0.212 0.000 1.369 175 I CB 0.029 38.113 38.000 0.140 0.000 1.410 175 I HN 0.167 nan 8.210 nan 0.000 0.523 176 I N 6.926 127.643 120.570 0.244 0.000 2.294 176 I HA 0.059 4.219 4.170 -0.018 0.000 0.295 176 I C 1.166 177.376 176.117 0.154 0.000 1.098 176 I CA -0.009 61.435 61.300 0.241 0.000 1.277 176 I CB -0.060 38.043 38.000 0.173 0.000 1.434 176 I HN 0.576 nan 8.210 nan 0.000 0.498 177 T N 3.059 117.703 114.554 0.150 0.000 2.726 177 T HA 0.114 4.454 4.350 -0.018 0.000 0.294 177 T C 1.234 175.957 174.700 0.039 0.000 1.013 177 T CA -0.399 61.747 62.100 0.077 0.000 0.996 177 T CB 0.662 69.559 68.868 0.048 0.000 1.016 177 T HN 0.658 nan 8.240 nan 0.000 0.529 178 Q N 0.547 120.339 119.800 -0.012 0.000 2.364 178 Q HA -0.076 4.253 4.340 -0.018 0.000 0.207 178 Q C 1.205 177.158 176.000 -0.078 0.000 0.970 178 Q CA 1.051 56.828 55.803 -0.044 0.000 0.888 178 Q CB -0.353 28.344 28.738 -0.068 0.000 0.951 178 Q HN 0.570 nan 8.270 nan 0.000 0.469 179 N N 0.160 118.802 118.700 -0.096 0.000 2.398 179 N HA 0.172 4.901 4.740 -0.018 0.000 0.188 179 N C -0.023 175.550 175.510 0.104 0.000 1.122 179 N CA 0.499 53.510 53.050 -0.066 0.000 0.866 179 N CB 0.279 38.687 38.487 -0.130 0.000 0.970 179 N HN 0.411 nan 8.380 nan 0.000 0.462 180 M N -0.246 119.415 119.600 0.101 0.000 2.755 180 M HA 0.568 5.037 4.480 -0.018 0.000 0.298 180 M C -1.114 175.289 176.300 0.171 0.000 1.251 180 M CA -1.144 54.218 55.300 0.102 0.000 0.817 180 M CB 2.391 35.047 32.600 0.094 0.000 1.760 180 M HN -0.088 nan 8.290 nan 0.000 0.473 181 F N -1.562 118.393 119.950 0.009 0.000 2.703 181 F HA 0.729 5.246 4.527 -0.017 0.000 0.308 181 F C -1.817 173.986 175.800 0.006 0.000 1.126 181 F CA -1.430 56.563 58.000 -0.011 0.000 0.959 181 F CB 0.564 39.549 39.000 -0.025 0.000 1.297 181 F HN 0.613 nan 8.300 nan 0.000 0.441 182 c N 2.551 121.279 118.600 0.212 0.000 2.398 182 c HA 0.973 5.532 4.570 -0.018 0.000 0.364 182 c C 0.187 174.410 174.090 0.222 0.000 1.219 182 c CA 0.417 56.801 56.329 0.091 0.000 2.312 182 c CB 0.453 42.935 42.510 -0.046 0.000 2.428 182 c HN 1.155 nan 8.230 nan 0.000 0.564 183 A N 1.906 124.834 122.820 0.181 0.000 2.532 183 A HA 0.826 5.136 4.320 -0.018 0.000 0.296 183 A C -0.226 177.491 177.584 0.221 0.000 1.058 183 A CA 0.427 52.549 52.037 0.142 0.000 0.729 183 A CB 0.753 19.734 19.000 -0.031 0.000 1.285 183 A HN 2.093 nan 8.150 nan 0.000 0.396 184 G N 0.425 109.323 108.800 0.165 0.000 2.295 184 G HA2 0.408 4.357 3.960 -0.018 0.000 0.155 184 G HA3 0.408 4.357 3.960 -0.018 0.000 0.155 184 G C 1.189 176.237 174.900 0.247 0.000 1.307 184 G CA 0.937 46.161 45.100 0.207 0.000 1.140 184 G HN 2.233 nan 8.290 nan 0.000 0.470 185 T N -0.344 114.198 114.554 -0.021 0.000 2.840 185 T HA -0.342 3.997 4.350 -0.018 0.000 0.255 185 T C 1.309 176.008 174.700 -0.002 0.000 1.037 185 T CA 2.537 64.626 62.100 -0.019 0.000 1.162 185 T CB -0.686 68.179 68.868 -0.005 0.000 0.833 185 T HN 0.830 nan 8.240 nan 0.000 0.486 186 K N 1.796 122.206 120.400 0.016 0.000 2.530 186 K HA -0.074 4.235 4.320 -0.018 0.000 0.280 186 K C 0.329 176.941 176.600 0.021 0.000 1.004 186 K CA 0.171 56.471 56.287 0.022 0.000 1.071 186 K CB 0.238 32.757 32.500 0.032 0.000 0.876 186 K HN 0.337 nan 8.250 nan 0.000 0.487 187 Q N 3.942 123.755 119.800 0.022 0.000 3.223 187 Q HA 0.032 4.362 4.340 -0.018 0.000 0.299 187 Q C -0.949 175.073 176.000 0.036 0.000 1.385 187 Q CA 0.737 56.557 55.803 0.029 0.000 0.942 187 Q CB -0.050 28.707 28.738 0.031 0.000 1.748 187 Q HN 0.501 nan 8.270 nan 0.000 0.523 188 E N 0.808 121.030 120.200 0.037 0.000 2.290 188 E HA 0.448 4.788 4.350 -0.018 0.000 0.274 188 E C -1.391 175.240 176.600 0.051 0.000 0.889 188 E CA -0.522 55.904 56.400 0.042 0.000 0.760 188 E CB 1.823 31.547 29.700 0.040 0.000 1.206 188 E HN 0.119 nan 8.360 nan 0.000 0.419 189 D N 0.642 121.074 120.400 0.052 0.000 2.926 189 D HA 0.344 4.973 4.640 -0.018 0.000 0.272 189 D C -1.426 174.903 176.300 0.047 0.000 1.172 189 D CA -0.277 53.760 54.000 0.062 0.000 0.731 189 D CB 0.832 41.654 40.800 0.037 0.000 1.282 189 D HN 0.461 nan 8.370 nan 0.000 0.430 190 A N 0.074 122.920 122.820 0.043 0.000 2.262 190 A HA 0.707 5.017 4.320 -0.018 0.000 0.273 190 A C 0.374 177.953 177.584 -0.008 0.000 1.202 190 A CA 0.319 52.367 52.037 0.018 0.000 0.811 190 A CB 0.277 19.267 19.000 -0.017 0.000 1.159 190 A HN 0.936 nan 8.150 nan 0.000 0.505 191 c N -2.636 115.963 118.600 -0.002 0.000 3.266 191 c HA 0.472 5.032 4.570 -0.018 0.000 0.369 191 c C -0.397 173.707 174.090 0.023 0.000 1.580 191 c CA -0.473 55.855 56.329 -0.002 0.000 1.165 191 c CB 0.438 42.948 42.510 -0.001 0.000 1.835 191 c HN 1.059 nan 8.230 nan 0.000 0.433 192 Q N 0.437 120.256 119.800 0.031 0.000 2.304 192 Q HA 0.376 4.706 4.340 -0.018 0.000 0.301 192 Q C 1.149 177.199 176.000 0.083 0.000 1.063 192 Q CA 1.916 57.758 55.803 0.066 0.000 0.947 192 Q CB 0.319 29.092 28.738 0.058 0.000 1.201 192 Q HN 1.804 nan 8.270 nan 0.000 0.389 193 G N 3.757 112.624 108.800 0.111 0.000 2.299 193 G HA2 -0.244 3.705 3.960 -0.018 0.000 0.237 193 G HA3 -0.244 3.705 3.960 -0.018 0.000 0.237 193 G C 0.417 175.368 174.900 0.085 0.000 1.027 193 G CA 0.283 45.448 45.100 0.108 0.000 0.619 193 G HN 0.765 nan 8.290 nan 0.000 0.513 194 D N 1.406 121.852 120.400 0.076 0.000 2.355 194 D HA 0.185 4.815 4.640 -0.018 0.000 0.218 194 D C 1.380 177.713 176.300 0.056 0.000 1.004 194 D CA 0.795 54.832 54.000 0.061 0.000 0.880 194 D CB 0.040 40.867 40.800 0.045 0.000 0.911 194 D HN 0.410 nan 8.370 nan 0.000 0.528 195 S N -0.506 115.241 115.700 0.079 0.000 2.558 195 S HA 0.263 4.722 4.470 -0.018 0.000 0.291 195 S C 1.636 176.235 174.600 -0.001 0.000 1.306 195 S CA 0.691 58.948 58.200 0.096 0.000 1.056 195 S CB 0.932 64.254 63.200 0.204 0.000 0.836 195 S HN 0.460 nan 8.310 nan 0.000 0.504 196 G N 1.923 110.725 108.800 0.003 0.000 2.212 196 G HA2 -0.232 3.718 3.960 -0.018 0.000 0.266 196 G HA3 -0.232 3.718 3.960 -0.018 0.000 0.266 196 G C 0.519 175.445 174.900 0.042 0.000 0.978 196 G CA 0.197 45.285 45.100 -0.021 0.000 0.632 196 G HN 1.143 nan 8.290 nan 0.000 0.537 197 G N 0.690 109.531 108.800 0.068 0.000 2.683 197 G HA2 0.531 4.480 3.960 -0.018 0.000 0.260 197 G HA3 0.531 4.480 3.960 -0.018 0.000 0.260 197 G C -1.800 173.204 174.900 0.173 0.000 1.238 197 G CA -0.026 45.140 45.100 0.110 0.000 0.934 197 G HN 0.417 nan 8.290 nan 0.000 0.534 198 P HA 0.189 nan 4.420 nan 0.000 0.286 198 P C -1.230 176.236 177.300 0.276 0.000 1.261 198 P CA -0.245 62.999 63.100 0.241 0.000 0.821 198 P CB 1.659 33.523 31.700 0.273 0.000 1.013 199 H N 2.442 121.618 119.070 0.178 0.000 2.727 199 H HA 0.441 4.987 4.556 -0.017 0.000 0.330 199 H C -1.366 174.022 175.328 0.100 0.000 0.986 199 H CA -0.633 55.488 56.048 0.122 0.000 1.251 199 H CB 1.322 31.127 29.762 0.071 0.000 1.493 199 H HN 0.203 nan 8.280 nan 0.000 0.515 200 V N 2.664 122.553 119.914 -0.043 0.000 2.864 200 V HA 0.678 4.787 4.120 -0.018 0.000 0.314 200 V C -0.147 175.966 176.094 0.031 0.000 1.073 200 V CA -0.781 61.551 62.300 0.053 0.000 0.956 200 V CB 1.827 33.633 31.823 -0.029 0.000 1.023 200 V HN 0.713 nan 8.190 nan 0.000 0.435 201 T N 2.966 117.596 114.554 0.126 0.000 2.829 201 T HA 0.535 4.875 4.350 -0.018 0.000 0.280 201 T C -0.353 174.369 174.700 0.037 0.000 0.999 201 T CA -0.473 61.684 62.100 0.095 0.000 0.983 201 T CB 1.468 70.432 68.868 0.160 0.000 0.968 201 T HN 0.914 nan 8.240 nan 0.000 0.446 202 R N 2.431 122.852 120.500 -0.131 0.000 2.349 202 R HA 0.571 4.900 4.340 -0.018 0.000 0.299 202 R C -1.617 174.687 176.300 0.007 0.000 1.027 202 R CA -0.504 55.365 56.100 -0.385 0.000 0.958 202 R CB 0.514 30.422 30.300 -0.654 0.000 1.047 202 R HN 0.590 nan 8.270 nan 0.000 0.468 203 F N 4.537 124.458 119.950 -0.048 0.000 2.831 203 F HA 0.249 4.765 4.527 -0.018 0.000 0.346 203 F C -0.644 175.226 175.800 0.116 0.000 1.224 203 F CA -0.592 57.459 58.000 0.085 0.000 1.048 203 F CB 0.940 40.078 39.000 0.230 0.000 1.339 203 F HN 0.728 nan 8.300 nan 0.000 0.514 204 K N 5.212 125.371 120.400 -0.402 0.000 3.148 204 K HA -0.243 4.067 4.320 -0.018 0.000 0.267 204 K C -0.369 176.203 176.600 -0.047 0.000 0.996 204 K CA 1.183 57.322 56.287 -0.247 0.000 0.737 204 K CB -0.991 31.362 32.500 -0.246 0.000 1.308 204 K HN 0.911 nan 8.250 nan 0.000 0.470 205 D N -1.649 118.720 120.400 -0.052 0.000 3.041 205 D HA -0.129 4.500 4.640 -0.018 0.000 0.220 205 D C -0.563 175.804 176.300 0.111 0.000 1.157 205 D CA 1.861 55.882 54.000 0.035 0.000 0.876 205 D CB -0.879 39.959 40.800 0.063 0.000 1.107 205 D HN 0.423 nan 8.370 nan 0.000 0.422 206 T N 0.444 115.034 114.554 0.060 0.000 2.881 206 T HA 0.454 4.793 4.350 -0.018 0.000 0.290 206 T C -0.464 174.189 174.700 -0.079 0.000 1.000 206 T CA -0.489 61.648 62.100 0.060 0.000 0.978 206 T CB 1.321 70.210 68.868 0.035 0.000 0.997 206 T HN -0.112 nan 8.240 nan 0.000 0.443 207 Y N 1.916 122.056 120.300 -0.267 0.000 2.323 207 Y HA 0.634 5.173 4.550 -0.018 0.000 0.331 207 Y C -0.262 175.284 175.900 -0.590 0.000 1.092 207 Y CA -1.204 56.690 58.100 -0.342 0.000 1.150 207 Y CB 0.748 38.848 38.460 -0.601 0.000 1.200 207 Y HN 0.541 nan 8.280 nan 0.000 0.472 208 F N 1.092 121.009 119.950 -0.056 0.000 2.508 208 F HA 0.557 5.073 4.527 -0.018 0.000 0.325 208 F C -0.353 175.425 175.800 -0.037 0.000 1.090 208 F CA -1.392 56.590 58.000 -0.029 0.000 0.945 208 F CB 1.296 40.349 39.000 0.088 0.000 1.156 208 F HN 0.066 nan 8.300 nan 0.000 0.463 209 V N 1.421 121.414 119.914 0.131 0.000 2.740 209 V HA 0.197 4.306 4.120 -0.018 0.000 0.303 209 V C 0.515 176.742 176.094 0.221 0.000 1.054 209 V CA 0.558 62.937 62.300 0.132 0.000 1.106 209 V CB 0.715 32.613 31.823 0.124 0.000 0.957 209 V HN 1.069 nan 8.190 nan 0.000 0.486 210 T N -0.388 114.334 114.554 0.280 0.000 3.098 210 T HA 0.420 4.760 4.350 -0.018 0.000 0.256 210 T C 0.574 175.465 174.700 0.319 0.000 0.921 210 T CA 0.472 62.736 62.100 0.274 0.000 0.916 210 T CB 0.671 69.723 68.868 0.306 0.000 1.246 210 T HN 1.125 nan 8.240 nan 0.000 0.511 211 G N 0.831 109.841 108.800 0.349 0.000 2.718 211 G HA2 0.659 4.608 3.960 -0.018 0.000 0.295 211 G HA3 0.659 4.608 3.960 -0.018 0.000 0.295 211 G C -1.692 173.397 174.900 0.315 0.000 1.421 211 G CA -0.966 44.316 45.100 0.303 0.000 0.902 211 G HN 0.362 nan 8.290 nan 0.000 0.501 212 I N 1.250 121.968 120.570 0.246 0.000 2.336 212 I HA 0.227 4.386 4.170 -0.018 0.000 0.292 212 I C 0.351 176.568 176.117 0.166 0.000 0.991 212 I CA -1.025 60.398 61.300 0.204 0.000 1.227 212 I CB 2.013 40.093 38.000 0.134 0.000 1.366 212 I HN 0.100 nan 8.210 nan 0.000 0.466 213 V N 5.864 125.869 119.914 0.153 0.000 2.486 213 V HA -0.089 4.021 4.120 -0.018 0.000 0.290 213 V C 0.974 177.058 176.094 -0.017 0.000 0.991 213 V CA 0.751 63.018 62.300 -0.055 0.000 1.142 213 V CB 0.329 32.153 31.823 0.001 0.000 0.926 213 V HN 0.981 nan 8.190 nan 0.000 0.472 214 S N 5.597 121.212 115.700 -0.141 0.000 2.612 214 S HA 0.349 4.808 4.470 -0.018 0.000 0.193 214 S C 0.204 174.877 174.600 0.121 0.000 0.898 214 S CA 0.171 58.447 58.200 0.127 0.000 0.872 214 S CB 0.423 63.707 63.200 0.140 0.000 0.843 214 S HN 0.874 nan 8.310 nan 0.000 0.611 215 W N -0.370 120.732 121.300 -0.329 0.000 2.962 215 W HA 0.671 5.326 4.660 -0.010 0.000 0.405 215 W C -0.407 175.906 176.519 -0.343 0.000 1.121 215 W CA -0.499 56.575 57.345 -0.452 0.000 1.164 215 W CB 0.344 29.213 29.460 -0.985 0.000 1.489 215 W HN 0.597 nan 8.180 nan 0.000 0.599 216 G N -0.027 108.819 108.800 0.077 0.000 2.523 216 G HA2 0.407 4.357 3.960 -0.018 0.000 0.291 216 G HA3 0.407 4.357 3.960 -0.018 0.000 0.291 216 G C -2.149 172.881 174.900 0.216 0.000 1.450 216 G CA -0.926 44.175 45.100 0.003 0.000 0.790 216 G HN 0.393 nan 8.290 nan 0.000 0.496 217 E N 0.575 120.878 120.200 0.172 0.000 2.079 217 E HA 0.492 4.831 4.350 -0.018 0.000 0.252 217 E C 0.633 177.273 176.600 0.066 0.000 0.992 217 E CA 0.348 56.851 56.400 0.171 0.000 0.829 217 E CB 1.037 30.852 29.700 0.191 0.000 1.158 217 E HN 1.479 nan 8.360 nan 0.000 0.435 221 A N 2.341 125.153 122.820 -0.013 0.000 2.816 221 A HA -0.256 4.053 4.320 -0.018 0.000 0.270 221 A C 1.359 178.933 177.584 -0.017 0.000 1.413 221 A CA 2.076 54.111 52.037 -0.004 0.000 0.866 221 A CB -1.284 17.731 19.000 0.026 0.000 1.032 221 A HN 0.940 nan 8.150 nan 0.000 0.642 222 R N -0.869 119.611 120.500 -0.033 0.000 0.912 222 R HA 0.241 4.570 4.340 -0.018 0.000 0.066 222 R C 2.101 178.357 176.300 -0.074 0.000 0.470 222 R CA 0.791 56.868 56.100 -0.038 0.000 2.088 222 R CB -0.744 29.535 30.300 -0.036 0.000 0.483 222 R HN 1.435 nan 8.270 nan 0.000 0.789 223 G N 1.019 109.707 108.800 -0.187 0.000 2.340 223 G HA2 -0.329 3.620 3.960 -0.018 0.000 0.302 223 G HA3 -0.329 3.620 3.960 -0.018 0.000 0.302 223 G C -0.148 174.538 174.900 -0.357 0.000 1.027 223 G CA 1.451 46.412 45.100 -0.232 0.000 0.695 223 G HN 0.177 nan 8.290 nan 0.000 0.541 224 K N -1.249 118.904 120.400 -0.411 0.000 2.328 224 K HA 0.741 5.051 4.320 -0.018 0.000 0.246 224 K C -0.576 175.706 176.600 -0.529 0.000 0.955 224 K CA -0.800 55.261 56.287 -0.377 0.000 0.817 224 K CB 1.235 33.645 32.500 -0.150 0.000 1.208 224 K HN 0.127 nan 8.250 nan 0.000 0.432 225 Y N -1.045 119.232 120.300 -0.038 0.000 2.650 225 Y HA 0.616 5.155 4.550 -0.018 0.000 0.331 225 Y C 0.958 176.786 175.900 -0.120 0.000 1.082 225 Y CA -1.248 56.825 58.100 -0.044 0.000 1.171 225 Y CB 1.419 39.867 38.460 -0.021 0.000 1.326 225 Y HN 0.623 nan 8.280 nan 0.000 0.513 226 G N 1.513 110.380 108.800 0.111 0.000 2.339 226 G HA2 0.491 4.440 3.960 -0.018 0.000 0.287 226 G HA3 0.491 4.440 3.960 -0.018 0.000 0.287 226 G C -0.909 173.822 174.900 -0.282 0.000 1.163 226 G CA -0.401 44.632 45.100 -0.111 0.000 0.872 226 G HN 0.330 nan 8.290 nan 0.000 0.464 227 I N 2.916 123.049 120.570 -0.729 0.000 2.307 227 I HA 0.283 4.442 4.170 -0.018 0.000 0.289 227 I C -0.724 174.867 176.117 -0.876 0.000 1.021 227 I CA -1.138 59.616 61.300 -0.910 0.000 1.224 227 I CB 0.197 37.074 38.000 -1.873 0.000 1.376 227 I HN 0.320 nan 8.210 nan 0.000 0.470 228 Y N 3.329 123.175 120.300 -0.755 0.000 2.457 228 Y HA 0.408 4.948 4.550 -0.017 0.000 0.333 228 Y C 1.099 176.678 175.900 -0.535 0.000 1.119 228 Y CA -0.992 56.701 58.100 -0.678 0.000 1.143 228 Y CB 1.056 38.921 38.460 -0.991 0.000 1.230 228 Y HN 0.380 nan 8.280 nan 0.000 0.469 229 T N 2.250 116.777 114.554 -0.044 0.000 2.884 229 T HA 0.096 4.436 4.350 -0.018 0.000 0.298 229 T C -0.028 174.807 174.700 0.225 0.000 0.998 229 T CA -0.642 61.522 62.100 0.107 0.000 1.124 229 T CB 0.179 69.124 68.868 0.127 0.000 0.931 229 T HN 0.377 nan 8.240 nan 0.000 0.531 230 K N 3.832 124.430 120.400 0.331 0.000 2.220 230 K HA 0.202 4.512 4.320 -0.018 0.000 0.283 230 K C 1.076 177.877 176.600 0.336 0.000 1.098 230 K CA -0.336 56.183 56.287 0.388 0.000 0.928 230 K CB 0.009 32.656 32.500 0.246 0.000 1.214 230 K HN 0.372 nan 8.250 nan 0.000 0.442 231 V N 2.925 123.036 119.914 0.329 0.000 2.332 231 V HA -0.306 3.803 4.120 -0.018 0.000 0.248 231 V C 2.271 178.502 176.094 0.229 0.000 1.055 231 V CA 2.482 64.972 62.300 0.317 0.000 1.038 231 V CB -0.799 31.181 31.823 0.263 0.000 0.651 231 V HN 0.959 nan 8.190 nan 0.000 0.450 232 T N -0.820 113.803 114.554 0.115 0.000 2.869 232 T HA -0.156 4.183 4.350 -0.018 0.000 0.270 232 T C 1.608 176.291 174.700 -0.028 0.000 1.082 232 T CA 1.375 63.498 62.100 0.037 0.000 1.123 232 T CB -0.455 68.390 68.868 -0.038 0.000 0.856 232 T HN 0.521 nan 8.240 nan 0.000 0.499 233 A N -0.364 122.378 122.820 -0.129 0.000 2.251 233 A HA 0.514 4.824 4.320 -0.018 0.000 0.209 233 A C 1.026 178.176 177.584 -0.724 0.000 1.187 233 A CA -0.060 51.715 52.037 -0.438 0.000 0.823 233 A CB -0.487 18.134 19.000 -0.632 0.000 0.846 233 A HN 0.544 nan 8.150 nan 0.000 0.486 234 F N -2.523 117.506 119.950 0.132 0.000 2.899 234 F HA 0.255 4.772 4.527 -0.018 0.000 0.337 234 F C 1.137 177.114 175.800 0.294 0.000 1.129 234 F CA -0.716 57.418 58.000 0.224 0.000 1.128 234 F CB 0.003 39.106 39.000 0.172 0.000 1.154 234 F HN 0.007 nan 8.300 nan 0.000 0.531 235 L N 1.021 122.425 121.223 0.301 0.000 1.965 235 L HA -0.283 4.046 4.340 -0.018 0.000 0.226 235 L C 2.337 179.352 176.870 0.242 0.000 1.083 235 L CA 2.040 57.024 54.840 0.240 0.000 0.790 235 L CB -0.856 41.291 42.059 0.145 0.000 0.898 235 L HN 0.067 nan 8.230 nan 0.000 0.439 236 K N -2.061 118.462 120.400 0.206 0.000 2.127 236 K HA -0.289 4.021 4.320 -0.018 0.000 0.208 236 K C 2.007 178.738 176.600 0.218 0.000 1.047 236 K CA 2.030 58.420 56.287 0.172 0.000 0.927 236 K CB -0.566 32.023 32.500 0.148 0.000 0.716 236 K HN 0.418 nan 8.250 nan 0.000 0.450 237 W N 1.689 123.083 121.300 0.157 0.000 2.363 237 W HA -0.141 4.509 4.660 -0.017 0.000 0.296 237 W C 1.559 178.141 176.519 0.105 0.000 1.212 237 W CA 1.316 58.758 57.345 0.161 0.000 1.260 237 W CB -0.074 29.575 29.460 0.315 0.000 1.131 237 W HN -0.055 nan 8.180 nan 0.000 0.530 238 I N 0.333 121.111 120.570 0.345 0.000 2.252 238 I HA -0.282 3.877 4.170 -0.018 0.000 0.245 238 I C 1.825 177.892 176.117 -0.084 0.000 1.102 238 I CA 1.780 63.161 61.300 0.135 0.000 1.385 238 I CB -0.679 37.471 38.000 0.251 0.000 1.064 238 I HN -0.116 nan 8.210 nan 0.000 0.414 239 D N 0.679 121.061 120.400 -0.030 0.000 2.084 239 D HA -0.195 4.435 4.640 -0.018 0.000 0.194 239 D C 2.264 178.469 176.300 -0.159 0.000 0.990 239 D CA 1.040 54.990 54.000 -0.083 0.000 0.826 239 D CB -0.232 40.554 40.800 -0.022 0.000 0.971 239 D HN 0.098 nan 8.370 nan 0.000 0.453 240 R N 0.397 120.799 120.500 -0.163 0.000 2.117 240 R HA -0.133 4.197 4.340 -0.018 0.000 0.243 240 R C 1.909 178.028 176.300 -0.301 0.000 1.143 240 R CA 1.411 57.385 56.100 -0.211 0.000 0.968 240 R CB -0.108 30.053 30.300 -0.231 0.000 0.863 240 R HN 0.100 nan 8.270 nan 0.000 0.444 241 S N 0.164 115.604 115.700 -0.433 0.000 2.406 241 S HA -0.042 4.418 4.470 -0.018 0.000 0.228 241 S C 1.725 176.111 174.600 -0.357 0.000 1.020 241 S CA 0.855 58.797 58.200 -0.430 0.000 0.965 241 S CB 0.028 62.894 63.200 -0.556 0.000 0.798 241 S HN 0.283 nan 8.310 nan 0.000 0.488 242 M N 1.093 120.399 119.600 -0.490 0.000 2.539 242 M HA 0.029 4.498 4.480 -0.018 0.000 0.261 242 M C 0.709 176.862 176.300 -0.244 0.000 1.069 242 M CA 1.108 55.963 55.300 -0.742 0.000 1.081 242 M CB -0.797 31.502 32.600 -0.502 0.000 1.412 242 M HN 0.099 nan 8.290 nan 0.000 0.482 243 K N 0.154 120.465 120.400 -0.148 0.000 2.399 243 K HA 0.214 4.524 4.320 -0.018 0.000 0.204 243 K C -0.118 176.461 176.600 -0.035 0.000 1.023 243 K CA 0.031 56.283 56.287 -0.058 0.000 1.127 243 K CB -0.191 32.266 32.500 -0.071 0.000 0.856 243 K HN 0.215 nan 8.250 nan 0.000 0.514 244 T N 1.997 116.542 114.554 -0.014 0.000 2.781 244 T HA -0.208 4.132 4.350 -0.018 0.000 0.476 244 T C -0.128 174.534 174.700 -0.064 0.000 0.785 244 T CA 0.954 63.053 62.100 -0.002 0.000 2.497 244 T CB -0.835 68.047 68.868 0.023 0.000 1.663 244 T HN 0.515 nan 8.240 nan 0.000 0.547 245 R N 0.000 120.423 120.500 -0.129 0.000 2.786 245 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 245 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 245 R CB 0.000 30.221 30.300 -0.132 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535