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 1iql_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 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 17 V N 2.385 122.317 119.914 0.030 0.000 2.384 17 V HA 0.626 4.747 4.120 0.001 0.000 0.287 17 V C 0.733 176.859 176.094 0.054 0.000 1.020 17 V CA -0.151 62.184 62.300 0.058 0.000 0.850 17 V CB 1.382 33.247 31.823 0.071 0.000 0.987 17 V HN 1.086 nan 8.190 nan 0.000 0.436 18 G N 4.184 113.025 108.800 0.069 0.000 2.172 18 G HA2 0.084 4.044 3.960 0.001 0.000 0.244 18 G HA3 0.084 4.044 3.960 0.001 0.000 0.244 18 G C 0.337 175.256 174.900 0.031 0.000 0.743 18 G CA 0.521 45.652 45.100 0.053 0.000 1.146 18 G HN 1.392 nan 8.290 nan 0.000 0.327 19 G N 0.612 109.424 108.800 0.020 0.000 2.827 19 G HA2 0.707 4.668 3.960 0.001 0.000 0.296 19 G HA3 0.707 4.668 3.960 0.001 0.000 0.296 19 G C -0.262 174.638 174.900 0.001 0.000 1.362 19 G CA -0.641 44.464 45.100 0.009 0.000 0.809 19 G HN 0.597 nan 8.290 nan 0.000 0.522 20 Q N -0.523 119.273 119.800 -0.006 0.000 2.222 20 Q HA 0.378 4.719 4.340 0.001 0.000 0.211 20 Q C -0.617 175.366 176.000 -0.028 0.000 1.013 20 Q CA -0.392 55.405 55.803 -0.011 0.000 0.993 20 Q CB 1.397 30.130 28.738 -0.008 0.000 1.151 20 Q HN 0.523 nan 8.270 nan 0.000 0.544 21 E N -0.332 119.849 120.200 -0.031 0.000 2.222 21 E HA 0.221 4.571 4.350 0.001 0.000 0.272 21 E C -1.220 175.342 176.600 -0.065 0.000 0.982 21 E CA -0.574 55.797 56.400 -0.048 0.000 0.842 21 E CB 1.244 30.926 29.700 -0.031 0.000 1.144 21 E HN 0.477 nan 8.360 nan 0.000 0.397 22 c N 5.045 123.586 118.600 -0.098 0.000 2.383 22 c HA 0.220 4.790 4.570 0.001 0.000 0.350 22 c C 0.342 174.372 174.090 -0.100 0.000 1.173 22 c CA -0.831 55.426 56.329 -0.120 0.000 1.645 22 c CB -1.213 41.188 42.510 -0.180 0.000 2.221 22 c HN 0.479 nan 8.230 nan 0.000 0.528 23 K N 1.667 122.018 120.400 -0.081 0.000 2.156 23 K HA 0.073 4.393 4.320 0.001 0.000 0.242 23 K C 0.113 176.662 176.600 -0.086 0.000 1.033 23 K CA -0.153 56.095 56.287 -0.065 0.000 0.878 23 K CB 0.320 32.792 32.500 -0.046 0.000 1.057 23 K HN 0.659 nan 8.250 nan 0.000 0.505 24 D N -0.397 119.962 120.400 -0.068 0.000 2.502 24 D HA 0.112 4.753 4.640 0.001 0.000 0.249 24 D C 0.819 177.057 176.300 -0.103 0.000 1.188 24 D CA 1.856 55.810 54.000 -0.076 0.000 0.890 24 D CB -0.132 40.637 40.800 -0.051 0.000 1.140 24 D HN 0.640 nan 8.370 nan 0.000 0.505 25 G N 3.105 111.816 108.800 -0.148 0.000 2.143 25 G HA2 -0.318 3.642 3.960 0.001 0.000 0.249 25 G HA3 -0.318 3.642 3.960 0.001 0.000 0.249 25 G C 0.858 175.588 174.900 -0.283 0.000 0.981 25 G CA 0.457 45.440 45.100 -0.195 0.000 0.665 25 G HN 0.614 nan 8.290 nan 0.000 0.528 26 E N -1.089 118.932 120.200 -0.299 0.000 2.166 26 E HA 0.101 4.451 4.350 0.001 0.000 0.192 26 E C 0.986 177.202 176.600 -0.639 0.000 0.967 26 E CA 1.095 57.284 56.400 -0.352 0.000 0.840 26 E CB 0.210 29.790 29.700 -0.199 0.000 0.795 26 E HN 0.511 nan 8.360 nan 0.000 0.470 27 c N 2.769 120.977 118.600 -0.654 0.000 2.792 27 c HA 0.250 4.820 4.570 0.001 0.000 0.306 27 c C -1.459 172.023 174.090 -1.014 0.000 1.462 27 c CA -1.141 54.649 56.329 -0.898 0.000 1.640 27 c CB -0.363 41.894 42.510 -0.423 0.000 2.434 27 c HN 0.310 nan 8.230 nan 0.000 0.538 28 P HA -0.061 nan 4.420 nan 0.000 0.237 28 P C 0.580 177.568 177.300 -0.521 0.000 1.178 28 P CA 1.066 63.727 63.100 -0.732 0.000 0.766 28 P CB -0.010 31.324 31.700 -0.610 0.000 0.876 29 W N -0.595 120.634 121.300 -0.118 0.000 3.278 29 W HA 0.451 5.111 4.660 0.000 0.000 0.308 29 W C 0.689 177.184 176.519 -0.041 0.000 1.253 29 W CA -0.793 56.499 57.345 -0.088 0.000 1.759 29 W CB -1.440 27.964 29.460 -0.093 0.000 1.093 29 W HN -0.133 nan 8.180 nan 0.000 0.648 30 Q N 2.570 122.350 119.800 -0.034 0.000 2.417 30 Q HA 0.512 4.853 4.340 0.001 0.000 0.241 30 Q C -0.505 175.537 176.000 0.070 0.000 1.008 30 Q CA 0.454 56.286 55.803 0.048 0.000 0.901 30 Q CB 1.124 29.829 28.738 -0.056 0.000 1.259 30 Q HN 0.239 nan 8.270 nan 0.000 0.489 31 A N 2.862 125.742 122.820 0.100 0.000 2.574 31 A HA 0.662 4.982 4.320 0.001 0.000 0.297 31 A C -2.143 175.501 177.584 0.101 0.000 1.062 31 A CA -0.672 51.422 52.037 0.095 0.000 0.686 31 A CB 1.465 20.518 19.000 0.090 0.000 1.285 31 A HN 0.659 nan 8.150 nan 0.000 0.403 32 L N 2.115 123.388 121.223 0.083 0.000 2.376 32 L HA 0.618 4.959 4.340 0.001 0.000 0.275 32 L C -1.270 175.563 176.870 -0.061 0.000 0.987 32 L CA -0.397 54.464 54.840 0.035 0.000 0.828 32 L CB 1.374 43.478 42.059 0.074 0.000 1.249 32 L HN 0.632 nan 8.230 nan 0.000 0.409 33 L N 6.533 127.619 121.223 -0.228 0.000 2.315 33 L HA 0.400 4.741 4.340 0.001 0.000 0.283 33 L C 0.141 176.680 176.870 -0.551 0.000 1.089 33 L CA -0.367 54.257 54.840 -0.359 0.000 0.833 33 L CB 0.527 42.115 42.059 -0.786 0.000 1.170 33 L HN 0.635 nan 8.230 nan 0.000 0.442 34 I N 0.920 121.432 120.570 -0.097 0.000 2.498 34 I HA 0.450 4.620 4.170 0.001 0.000 0.301 34 I C 0.045 176.391 176.117 0.382 0.000 0.984 34 I CA -0.803 60.535 61.300 0.063 0.000 1.204 34 I CB 1.450 39.490 38.000 0.067 0.000 1.362 34 I HN 0.563 nan 8.210 nan 0.000 0.471 35 N N 3.571 122.556 118.700 0.474 0.000 2.448 35 N HA 0.176 4.916 4.740 0.001 0.000 0.274 35 N C 0.355 175.997 175.510 0.219 0.000 1.239 35 N CA -0.389 52.922 53.050 0.435 0.000 0.982 35 N CB 0.799 39.455 38.487 0.282 0.000 1.199 35 N HN 0.768 nan 8.380 nan 0.000 0.576 36 E N -0.204 120.084 120.200 0.147 0.000 2.097 36 E HA -0.216 4.134 4.350 0.001 0.000 0.196 36 E C 0.469 177.109 176.600 0.066 0.000 1.000 36 E CA 1.691 58.144 56.400 0.088 0.000 0.804 36 E CB -0.087 29.647 29.700 0.056 0.000 0.740 36 E HN 0.641 nan 8.360 nan 0.000 0.454 37 E N 0.311 120.547 120.200 0.061 0.000 2.485 37 E HA -0.004 4.346 4.350 0.001 0.000 0.194 37 E C -0.159 176.470 176.600 0.047 0.000 1.098 37 E CA 0.044 56.470 56.400 0.044 0.000 0.878 37 E CB -0.202 29.519 29.700 0.034 0.000 0.939 37 E HN 0.195 nan 8.360 nan 0.000 0.503 38 N N 0.796 119.536 118.700 0.068 0.000 2.747 38 N HA -0.199 4.541 4.740 0.001 0.000 0.249 38 N C -1.349 174.187 175.510 0.044 0.000 1.107 38 N CA 0.643 53.726 53.050 0.055 0.000 0.707 38 N CB -0.583 37.918 38.487 0.023 0.000 1.054 38 N HN 0.272 nan 8.380 nan 0.000 0.555 39 E N -0.593 119.658 120.200 0.085 0.000 2.204 39 E HA 0.502 4.852 4.350 0.001 0.000 0.276 39 E C 0.749 177.415 176.600 0.110 0.000 0.974 39 E CA -0.543 55.902 56.400 0.075 0.000 0.815 39 E CB 1.134 30.888 29.700 0.090 0.000 1.119 39 E HN 0.310 nan 8.360 nan 0.000 0.393 40 G N 1.302 110.117 108.800 0.026 0.000 2.442 40 G HA2 0.263 4.223 3.960 0.001 0.000 0.249 40 G HA3 0.263 4.223 3.960 0.001 0.000 0.249 40 G C -0.159 174.806 174.900 0.108 0.000 1.263 40 G CA -0.145 44.946 45.100 -0.015 0.000 0.846 40 G HN 0.602 nan 8.290 nan 0.000 0.555 41 F N -1.208 118.745 119.950 0.005 0.000 3.022 41 F HA 0.572 5.101 4.527 0.002 0.000 0.351 41 F C -0.260 175.520 175.800 -0.035 0.000 1.170 41 F CA -1.645 56.348 58.000 -0.012 0.000 1.066 41 F CB -0.228 38.754 39.000 -0.030 0.000 1.297 41 F HN 0.589 nan 8.300 nan 0.000 0.519 42 c N 0.040 118.475 118.600 -0.275 0.000 3.045 42 c HA 0.686 5.256 4.570 0.001 0.000 0.338 42 c C 0.376 174.355 174.090 -0.185 0.000 1.267 42 c CA -0.469 55.740 56.329 -0.200 0.000 1.177 42 c CB 1.092 43.435 42.510 -0.277 0.000 1.380 42 c HN 0.836 nan 8.230 nan 0.000 0.469 43 G N 0.039 108.797 108.800 -0.070 0.000 2.597 43 G HA2 0.869 4.829 3.960 0.001 0.000 0.317 43 G HA3 0.869 4.829 3.960 0.001 0.000 0.317 43 G C -0.351 174.554 174.900 0.008 0.000 1.230 43 G CA 0.182 45.281 45.100 -0.002 0.000 0.996 43 G HN 1.490 nan 8.290 nan 0.000 0.490 44 G N -1.938 106.899 108.800 0.061 0.000 2.649 44 G HA2 0.585 4.545 3.960 0.001 0.000 0.290 44 G HA3 0.585 4.545 3.960 0.001 0.000 0.290 44 G C -1.446 173.532 174.900 0.130 0.000 1.426 44 G CA -0.364 44.790 45.100 0.090 0.000 0.794 44 G HN 0.687 nan 8.290 nan 0.000 0.483 45 T N 0.920 115.564 114.554 0.149 0.000 2.879 45 T HA 0.410 4.760 4.350 0.001 0.000 0.290 45 T C 0.008 174.810 174.700 0.171 0.000 0.993 45 T CA -0.259 61.947 62.100 0.176 0.000 0.975 45 T CB 1.233 70.201 68.868 0.167 0.000 0.981 45 T HN 0.433 nan 8.240 nan 0.000 0.439 46 I N 4.471 125.149 120.570 0.180 0.000 2.483 46 I HA 0.089 4.259 4.170 0.001 0.000 0.291 46 I C 1.156 177.366 176.117 0.154 0.000 1.112 46 I CA 0.044 61.440 61.300 0.159 0.000 1.350 46 I CB 0.503 38.583 38.000 0.133 0.000 1.419 46 I HN 0.610 nan 8.210 nan 0.000 0.523 47 L N 5.242 126.574 121.223 0.180 0.000 2.307 47 L HA 0.071 4.411 4.340 0.001 0.000 0.211 47 L C 0.874 177.859 176.870 0.192 0.000 1.099 47 L CA 0.378 55.320 54.840 0.170 0.000 0.816 47 L CB -0.246 41.931 42.059 0.197 0.000 0.952 47 L HN 0.821 nan 8.230 nan 0.000 0.455 48 S N -2.309 113.545 115.700 0.257 0.000 2.669 48 S HA 0.040 4.510 4.470 0.001 0.000 0.266 48 S C 0.380 175.174 174.600 0.324 0.000 1.149 48 S CA -0.291 58.104 58.200 0.326 0.000 0.842 48 S CB 0.878 64.269 63.200 0.318 0.000 1.160 48 S HN 0.248 nan 8.310 nan 0.000 0.487 49 E N 0.130 120.465 120.200 0.224 0.000 2.209 49 E HA -0.114 4.236 4.350 0.001 0.000 0.196 49 E C 0.644 177.055 176.600 -0.314 0.000 0.993 49 E CA 1.414 57.708 56.400 -0.176 0.000 0.819 49 E CB -0.441 28.925 29.700 -0.557 0.000 0.745 49 E HN 0.538 nan 8.360 nan 0.000 0.477 50 F N -0.703 119.210 119.950 -0.061 0.000 2.717 50 F HA 0.284 4.811 4.527 0.000 0.000 0.297 50 F C 0.022 175.527 175.800 -0.492 0.000 1.113 50 F CA -0.221 57.602 58.000 -0.296 0.000 1.319 50 F CB 0.540 39.283 39.000 -0.428 0.000 1.097 50 F HN -0.135 nan 8.300 nan 0.000 0.595 51 Y N 0.687 121.118 120.300 0.217 0.000 2.393 51 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 51 Y C -0.086 175.892 175.900 0.130 0.000 0.988 51 Y CA -1.485 56.709 58.100 0.157 0.000 1.078 51 Y CB 1.279 39.822 38.460 0.137 0.000 1.203 51 Y HN -0.341 nan 8.280 nan 0.000 0.453 52 I N 4.496 125.234 120.570 0.281 0.000 2.474 52 I HA 0.301 4.471 4.170 0.001 0.000 0.294 52 I C -0.927 175.329 176.117 0.232 0.000 1.005 52 I CA -0.965 60.462 61.300 0.212 0.000 1.113 52 I CB 1.710 39.806 38.000 0.161 0.000 1.289 52 I HN 0.435 nan 8.210 nan 0.000 0.436 53 L N 5.816 127.161 121.223 0.202 0.000 2.296 53 L HA 0.694 5.034 4.340 0.001 0.000 0.286 53 L C -0.059 176.906 176.870 0.158 0.000 1.023 53 L CA 0.566 55.525 54.840 0.198 0.000 0.812 53 L CB 1.566 43.743 42.059 0.198 0.000 1.223 53 L HN 0.799 nan 8.230 nan 0.000 0.421 54 T N 3.158 117.794 114.554 0.138 0.000 2.654 54 T HA 0.828 5.178 4.350 0.001 0.000 0.289 54 T C -1.253 173.464 174.700 0.028 0.000 1.062 54 T CA -0.127 62.018 62.100 0.074 0.000 1.041 54 T CB 1.275 70.168 68.868 0.041 0.000 1.417 54 T HN 0.839 nan 8.240 nan 0.000 0.510 55 A N 0.961 123.757 122.820 -0.040 0.000 2.276 55 A HA 0.708 5.028 4.320 0.001 0.000 0.300 55 A C 1.555 178.995 177.584 -0.241 0.000 1.235 55 A CA 0.215 52.202 52.037 -0.082 0.000 0.867 55 A CB 0.119 19.131 19.000 0.022 0.000 1.137 55 A HN 1.277 nan 8.150 nan 0.000 0.527 56 A N 2.149 124.781 122.820 -0.314 0.000 1.915 56 A HA -0.281 4.040 4.320 0.001 0.000 0.220 56 A C 1.895 178.989 177.584 -0.817 0.000 1.198 56 A CA 2.255 53.962 52.037 -0.548 0.000 0.647 56 A CB -1.185 17.319 19.000 -0.826 0.000 0.825 56 A HN 1.216 nan 8.150 nan 0.000 0.456 57 H N -1.489 116.922 119.070 -1.099 0.000 2.543 57 H HA -0.064 4.492 4.556 -0.001 0.000 0.286 57 H C 1.900 177.033 175.328 -0.325 0.000 1.037 57 H CA 1.349 56.875 56.048 -0.871 0.000 1.250 57 H CB -1.078 28.306 29.762 -0.630 0.000 1.373 57 H HN 0.436 nan 8.280 nan 0.000 0.580 58 c N 1.136 119.267 118.600 -0.782 0.000 2.432 58 c HA 0.012 4.582 4.570 0.001 0.000 0.280 58 c C 2.966 176.974 174.090 -0.136 0.000 1.353 58 c CA 0.270 56.327 56.329 -0.452 0.000 1.766 58 c CB -0.954 41.343 42.510 -0.355 0.000 1.924 58 c HN 0.532 nan 8.230 nan 0.000 0.509 59 L N -0.976 120.222 121.223 -0.041 0.000 2.450 59 L HA -0.111 4.229 4.340 0.001 0.000 0.224 59 L C 0.459 177.460 176.870 0.218 0.000 1.149 59 L CA 0.927 55.836 54.840 0.116 0.000 0.816 59 L CB -0.630 41.563 42.059 0.225 0.000 0.932 59 L HN 0.371 nan 8.230 nan 0.000 0.449 60 Y N 1.030 121.276 120.300 -0.090 0.000 2.832 60 Y HA 0.487 5.034 4.550 -0.005 0.000 0.372 60 Y C 1.097 176.935 175.900 -0.103 0.000 1.238 60 Y CA -1.740 56.332 58.100 -0.046 0.000 1.713 60 Y CB -1.154 37.319 38.460 0.021 0.000 1.809 60 Y HN 0.018 nan 8.280 nan 0.000 0.472 61 A N 1.376 123.954 122.820 -0.403 0.000 2.587 61 A HA -0.220 4.101 4.320 0.001 0.000 0.243 61 A C 2.006 179.551 177.584 -0.065 0.000 0.998 61 A CA 0.767 52.590 52.037 -0.357 0.000 0.872 61 A CB 0.301 18.914 19.000 -0.646 0.000 0.859 61 A HN 0.716 nan 8.150 nan 0.000 0.458 62 K N 1.400 121.782 120.400 -0.031 0.000 2.057 62 K HA -0.094 4.226 4.320 0.001 0.000 0.207 62 K C 0.796 177.448 176.600 0.087 0.000 1.049 62 K CA 1.750 58.047 56.287 0.018 0.000 0.931 62 K CB 0.049 32.550 32.500 0.002 0.000 0.714 62 K HN 0.750 nan 8.250 nan 0.000 0.440 63 R N -0.257 120.328 120.500 0.142 0.000 2.522 63 R HA 0.179 4.520 4.340 0.001 0.000 0.273 63 R C -1.572 174.900 176.300 0.285 0.000 1.133 63 R CA -0.605 55.595 56.100 0.167 0.000 0.969 63 R CB 0.833 31.173 30.300 0.067 0.000 1.235 63 R HN 0.030 nan 8.270 nan 0.000 0.433 64 F N 0.973 121.006 119.950 0.138 0.000 2.664 64 F HA 0.719 5.246 4.527 0.001 0.000 0.329 64 F C -1.258 174.615 175.800 0.122 0.000 1.090 64 F CA -1.058 57.063 58.000 0.201 0.000 0.978 64 F CB 1.351 40.595 39.000 0.407 0.000 1.378 64 F HN 0.267 nan 8.300 nan 0.000 0.495 65 K N 0.439 120.928 120.400 0.149 0.000 2.433 65 K HA 0.720 5.041 4.320 0.001 0.000 0.252 65 K C -1.886 174.808 176.600 0.157 0.000 1.015 65 K CA -1.376 54.914 56.287 0.006 0.000 0.860 65 K CB 2.779 35.300 32.500 0.036 0.000 1.359 65 K HN 0.630 nan 8.250 nan 0.000 0.452 66 V N 1.686 121.662 119.914 0.104 0.000 2.407 66 V HA 0.465 4.586 4.120 0.001 0.000 0.291 66 V C -0.930 175.227 176.094 0.104 0.000 1.018 66 V CA -0.533 61.841 62.300 0.124 0.000 0.842 66 V CB 1.321 33.217 31.823 0.122 0.000 0.996 66 V HN 0.707 nan 8.190 nan 0.000 0.426 67 R N 4.697 125.242 120.500 0.076 0.000 2.536 67 R HA 0.871 5.211 4.340 0.001 0.000 0.279 67 R C -0.801 175.542 176.300 0.072 0.000 1.001 67 R CA -0.057 56.087 56.100 0.073 0.000 1.027 67 R CB 1.931 32.246 30.300 0.025 0.000 1.096 67 R HN 0.884 nan 8.270 nan 0.000 0.502 68 V N -0.595 119.366 119.914 0.078 0.000 3.181 68 V HA 0.723 4.843 4.120 0.001 0.000 0.308 68 V C 0.277 176.405 176.094 0.058 0.000 1.214 68 V CA -0.494 61.844 62.300 0.063 0.000 1.053 68 V CB 1.388 33.235 31.823 0.040 0.000 1.069 68 V HN 0.968 nan 8.190 nan 0.000 0.441 69 G N 0.842 109.662 108.800 0.034 0.000 2.393 69 G HA2 -0.183 3.777 3.960 0.001 0.000 0.299 69 G HA3 -0.183 3.777 3.960 0.001 0.000 0.299 69 G C -0.464 174.457 174.900 0.034 0.000 0.990 69 G CA 1.050 46.160 45.100 0.017 0.000 1.118 69 G HN 1.370 nan 8.290 nan 0.000 0.513 70 D N -1.625 118.821 120.400 0.077 0.000 2.757 70 D HA 0.573 5.213 4.640 0.001 0.000 0.249 70 D C 1.251 177.701 176.300 0.250 0.000 1.168 70 D CA -0.909 53.153 54.000 0.105 0.000 0.870 70 D CB 0.782 41.609 40.800 0.045 0.000 1.411 70 D HN 0.088 nan 8.370 nan 0.000 0.525 71 R N 2.126 122.740 120.500 0.190 0.000 2.394 71 R HA 0.232 4.572 4.340 0.001 0.000 0.220 71 R C 0.039 176.502 176.300 0.272 0.000 0.887 71 R CA -0.272 55.960 56.100 0.221 0.000 1.034 71 R CB 0.513 30.846 30.300 0.056 0.000 1.179 71 R HN 0.215 nan 8.270 nan 0.000 0.561 72 N N 1.371 120.169 118.700 0.164 0.000 2.504 72 N HA 0.028 4.768 4.740 0.001 0.000 0.280 72 N C -0.694 174.815 175.510 -0.002 0.000 1.052 72 N CA -0.081 53.030 53.050 0.101 0.000 0.887 72 N CB 1.884 40.403 38.487 0.052 0.000 1.323 72 N HN -0.033 nan 8.380 nan 0.000 0.509 73 T N 0.413 114.922 114.554 -0.076 0.000 3.607 73 T HA 0.359 4.710 4.350 0.001 0.000 0.225 73 T C 0.400 175.050 174.700 -0.083 0.000 0.904 73 T CA 0.067 62.067 62.100 -0.167 0.000 0.962 73 T CB -0.072 68.604 68.868 -0.320 0.000 1.221 73 T HN 0.631 nan 8.240 nan 0.000 0.641 74 E N -0.065 120.109 120.200 -0.045 0.000 2.714 74 E HA 0.043 4.393 4.350 0.001 0.000 0.240 74 E C 0.313 176.903 176.600 -0.017 0.000 1.102 74 E CA -0.293 56.091 56.400 -0.027 0.000 1.758 74 E CB 0.266 29.958 29.700 -0.013 0.000 2.849 74 E HN 0.459 nan 8.360 nan 0.000 1.071 75 Q N 2.539 122.333 119.800 -0.010 0.000 2.421 75 Q HA 0.116 4.457 4.340 0.001 0.000 0.242 75 Q C -0.789 175.207 176.000 -0.007 0.000 1.024 75 Q CA -0.153 55.647 55.803 -0.006 0.000 0.891 75 Q CB 0.874 29.612 28.738 0.001 0.000 1.222 75 Q HN -0.070 nan 8.270 nan 0.000 0.483 76 E N 3.709 123.903 120.200 -0.011 0.000 2.734 76 E HA -0.124 4.227 4.350 0.001 0.000 0.235 76 E C -0.775 175.821 176.600 -0.006 0.000 1.107 76 E CA 0.690 57.084 56.400 -0.011 0.000 0.951 76 E CB 0.158 29.851 29.700 -0.012 0.000 0.955 76 E HN 0.520 nan 8.360 nan 0.000 0.515 77 E N 2.036 122.233 120.200 -0.004 0.000 3.188 77 E HA 0.350 4.701 4.350 0.001 0.000 0.262 77 E C 1.423 178.021 176.600 -0.003 0.000 1.341 77 E CA -0.340 56.059 56.400 -0.001 0.000 1.140 77 E CB 0.101 29.802 29.700 0.003 0.000 1.306 77 E HN 0.579 nan 8.360 nan 0.000 0.694 78 G N 0.167 108.965 108.800 -0.003 0.000 2.981 78 G HA2 -0.176 3.784 3.960 0.001 0.000 0.199 78 G HA3 -0.176 3.784 3.960 0.001 0.000 0.199 78 G C 0.519 175.418 174.900 -0.001 0.000 1.434 78 G CA 0.609 45.707 45.100 -0.003 0.000 0.800 78 G HN 0.489 nan 8.290 nan 0.000 0.702 79 G N 1.028 109.829 108.800 0.002 0.000 3.818 79 G HA2 0.507 4.467 3.960 0.001 0.000 0.338 79 G HA3 0.507 4.467 3.960 0.001 0.000 0.338 79 G C -0.251 174.660 174.900 0.019 0.000 1.318 79 G CA -0.281 44.825 45.100 0.009 0.000 1.242 79 G HN 0.487 nan 8.290 nan 0.000 0.493 80 E N 1.124 121.334 120.200 0.017 0.000 2.174 80 E HA 0.623 4.974 4.350 0.001 0.000 0.282 80 E C -0.483 176.139 176.600 0.036 0.000 0.992 80 E CA -0.781 55.635 56.400 0.026 0.000 0.803 80 E CB 2.160 31.867 29.700 0.012 0.000 1.090 80 E HN 0.248 nan 8.360 nan 0.000 0.396 81 A N 3.060 125.924 122.820 0.074 0.000 2.355 81 A HA 0.588 4.908 4.320 0.001 0.000 0.324 81 A C -0.607 177.069 177.584 0.154 0.000 1.117 81 A CA -0.825 51.270 52.037 0.096 0.000 0.785 81 A CB 1.558 20.659 19.000 0.167 0.000 1.254 81 A HN 0.415 nan 8.150 nan 0.000 0.453 82 V N 3.052 123.008 119.914 0.070 0.000 2.547 82 V HA 0.481 4.602 4.120 0.001 0.000 0.299 82 V C -0.250 175.859 176.094 0.025 0.000 1.040 82 V CA -0.387 61.965 62.300 0.087 0.000 0.913 82 V CB 1.455 33.286 31.823 0.013 0.000 0.992 82 V HN 0.957 nan 8.190 nan 0.000 0.449 83 H N 2.199 121.263 119.070 -0.010 0.000 2.895 83 H HA 0.500 5.056 4.556 0.000 0.000 0.373 83 H C -1.100 174.204 175.328 -0.039 0.000 1.174 83 H CA -0.795 55.242 56.048 -0.019 0.000 1.144 83 H CB 2.728 32.484 29.762 -0.010 0.000 1.793 83 H HN 0.622 nan 8.280 nan 0.000 0.551 84 E N 1.453 121.689 120.200 0.060 0.000 2.204 84 E HA 0.269 4.619 4.350 0.001 0.000 0.276 84 E C -0.506 176.071 176.600 -0.037 0.000 0.974 84 E CA -0.935 55.451 56.400 -0.023 0.000 0.815 84 E CB 2.820 32.495 29.700 -0.040 0.000 1.119 84 E HN 0.142 nan 8.360 nan 0.000 0.393 85 V N 3.001 122.836 119.914 -0.132 0.000 2.470 85 V HA -0.037 4.084 4.120 0.001 0.000 0.276 85 V C 1.353 177.395 176.094 -0.086 0.000 1.040 85 V CA 0.478 62.696 62.300 -0.137 0.000 1.008 85 V CB 0.903 32.548 31.823 -0.297 0.000 0.990 85 V HN 0.813 nan 8.190 nan 0.000 0.477 86 E N 3.855 124.024 120.200 -0.052 0.000 2.042 86 E HA 0.017 4.367 4.350 0.001 0.000 0.189 86 E C 0.241 176.820 176.600 -0.035 0.000 0.974 86 E CA 0.893 57.265 56.400 -0.046 0.000 0.806 86 E CB 0.657 30.321 29.700 -0.060 0.000 0.769 86 E HN 0.682 nan 8.360 nan 0.000 0.451 87 V N -0.949 118.955 119.914 -0.017 0.000 2.971 87 V HA 0.526 4.647 4.120 0.001 0.000 0.309 87 V C -0.607 175.522 176.094 0.058 0.000 1.130 87 V CA -1.167 61.143 62.300 0.016 0.000 0.964 87 V CB 1.878 33.713 31.823 0.020 0.000 1.029 87 V HN -0.168 nan 8.190 nan 0.000 0.427 88 V N 4.394 124.357 119.914 0.082 0.000 2.384 88 V HA 0.518 4.638 4.120 0.001 0.000 0.287 88 V C -0.087 176.093 176.094 0.144 0.000 1.020 88 V CA -0.272 62.113 62.300 0.141 0.000 0.850 88 V CB 1.500 33.424 31.823 0.169 0.000 0.987 88 V HN 0.797 nan 8.190 nan 0.000 0.436 89 I N 4.912 125.586 120.570 0.173 0.000 2.479 89 I HA 0.352 4.523 4.170 0.001 0.000 0.279 89 I C 0.508 176.805 176.117 0.301 0.000 1.102 89 I CA -0.336 61.068 61.300 0.174 0.000 1.196 89 I CB 0.616 38.664 38.000 0.079 0.000 1.427 89 I HN 0.593 nan 8.210 nan 0.000 0.503 90 K N 3.362 123.930 120.400 0.281 0.000 2.132 90 K HA 0.137 4.458 4.320 0.001 0.000 0.240 90 K C -0.011 176.844 176.600 0.425 0.000 1.036 90 K CA -0.367 56.103 56.287 0.305 0.000 0.888 90 K CB 0.688 33.345 32.500 0.262 0.000 1.071 90 K HN 0.398 nan 8.250 nan 0.000 0.502 91 H N 2.061 121.264 119.070 0.223 0.000 2.517 91 H HA 0.081 4.637 4.556 -0.000 0.000 0.317 91 H C 0.392 175.803 175.328 0.137 0.000 1.080 91 H CA -0.155 55.976 56.048 0.139 0.000 1.301 91 H CB 1.136 30.732 29.762 -0.276 0.000 1.425 91 H HN 0.648 nan 8.280 nan 0.000 0.471 92 N N 3.349 122.120 118.700 0.119 0.000 2.064 92 N HA -0.215 4.525 4.740 0.001 0.000 0.200 92 N C 1.249 176.821 175.510 0.103 0.000 1.028 92 N CA 1.656 54.770 53.050 0.107 0.000 0.880 92 N CB 0.010 38.510 38.487 0.022 0.000 1.062 92 N HN 0.577 nan 8.380 nan 0.000 0.454 93 R N -0.020 120.519 120.500 0.063 0.000 2.328 93 R HA 0.036 4.376 4.340 0.001 0.000 0.206 93 R C -0.152 176.054 176.300 -0.157 0.000 0.990 93 R CA -0.274 55.644 56.100 -0.303 0.000 1.085 93 R CB -0.845 28.760 30.300 -1.158 0.000 0.998 93 R HN 0.220 nan 8.270 nan 0.000 0.484 94 F N 2.267 122.203 119.950 -0.024 0.000 2.571 94 F HA -0.016 4.515 4.527 0.006 0.000 0.384 94 F C -0.124 175.665 175.800 -0.019 0.000 1.058 94 F CA 0.114 58.121 58.000 0.012 0.000 1.200 94 F CB 0.522 39.526 39.000 0.007 0.000 1.077 94 F HN -0.221 nan 8.300 nan 0.000 0.558 95 T N 7.766 121.868 114.554 -0.753 0.000 2.749 95 T HA 0.222 4.572 4.350 0.001 0.000 0.287 95 T C 1.134 175.145 174.700 -1.149 0.000 0.970 95 T CA -0.741 60.925 62.100 -0.724 0.000 0.980 95 T CB 1.512 70.210 68.868 -0.282 0.000 0.924 95 T HN 0.626 nan 8.240 nan 0.000 0.456 96 K N 2.092 121.906 120.400 -0.977 0.000 1.991 96 K HA -0.154 4.166 4.320 0.001 0.000 0.212 96 K C 2.296 178.624 176.600 -0.453 0.000 1.049 96 K CA 1.375 57.222 56.287 -0.734 0.000 0.932 96 K CB 0.047 32.333 32.500 -0.356 0.000 0.717 96 K HN 0.642 nan 8.250 nan 0.000 0.441 97 E N 0.636 120.661 120.200 -0.292 0.000 2.204 97 E HA -0.146 4.205 4.350 0.001 0.000 0.194 97 E C 1.429 177.927 176.600 -0.171 0.000 0.989 97 E CA 1.711 58.002 56.400 -0.182 0.000 0.824 97 E CB -0.466 29.159 29.700 -0.125 0.000 0.756 97 E HN 0.429 nan 8.360 nan 0.000 0.477 98 T N -3.792 110.650 114.554 -0.187 0.000 3.174 98 T HA 0.155 4.506 4.350 0.001 0.000 0.269 98 T C 0.179 174.799 174.700 -0.133 0.000 1.017 98 T CA -0.615 61.387 62.100 -0.164 0.000 0.899 98 T CB -0.910 67.904 68.868 -0.090 0.000 1.077 98 T HN 0.150 nan 8.240 nan 0.000 0.552 99 Y N 0.736 120.804 120.300 -0.388 0.000 4.047 99 Y HA -0.243 4.306 4.550 -0.001 0.000 0.213 99 Y C 0.515 176.392 175.900 -0.037 0.000 1.112 99 Y CA 0.437 58.381 58.100 -0.259 0.000 1.644 99 Y CB -1.679 36.371 38.460 -0.683 0.000 1.519 99 Y HN 0.435 nan 8.280 nan 0.000 0.624 100 D N -0.428 120.013 120.400 0.069 0.000 2.304 100 D HA 0.278 4.919 4.640 0.001 0.000 0.250 100 D C 0.103 176.584 176.300 0.301 0.000 1.107 100 D CA -0.007 54.073 54.000 0.134 0.000 0.885 100 D CB 0.173 41.053 40.800 0.133 0.000 1.192 100 D HN 0.105 nan 8.370 nan 0.000 0.436 101 F N 0.903 120.881 119.950 0.047 0.000 3.030 101 F HA -0.223 4.304 4.527 -0.001 0.000 0.309 101 F C 0.209 175.916 175.800 -0.155 0.000 0.941 101 F CA 0.155 58.049 58.000 -0.176 0.000 1.082 101 F CB -0.970 37.870 39.000 -0.267 0.000 1.113 101 F HN 0.364 nan 8.300 nan 0.000 0.716 102 D N 2.392 122.796 120.400 0.008 0.000 2.435 102 D HA 0.539 5.179 4.640 0.001 0.000 0.230 102 D C -0.012 176.155 176.300 -0.222 0.000 1.215 102 D CA 0.450 54.412 54.000 -0.064 0.000 0.947 102 D CB 0.272 41.136 40.800 0.105 0.000 1.048 102 D HN 0.427 nan 8.370 nan 0.000 0.512 103 I N 1.171 121.548 120.570 -0.322 0.000 2.739 103 I HA 0.514 4.684 4.170 0.001 0.000 0.287 103 I C -1.990 174.040 176.117 -0.146 0.000 1.558 103 I CA -0.332 60.792 61.300 -0.292 0.000 1.050 103 I CB 1.163 38.806 38.000 -0.595 0.000 1.432 103 I HN 0.309 nan 8.210 nan 0.000 0.432 104 A N 5.805 128.665 122.820 0.066 0.000 2.504 104 A HA 0.974 5.294 4.320 0.001 0.000 0.285 104 A C -1.809 175.984 177.584 0.348 0.000 1.261 104 A CA -0.626 51.575 52.037 0.273 0.000 0.741 104 A CB 2.150 21.245 19.000 0.158 0.000 1.327 104 A HN 0.544 nan 8.150 nan 0.000 0.441 105 V N -0.004 120.110 119.914 0.333 0.000 2.851 105 V HA 0.467 4.587 4.120 0.001 0.000 0.307 105 V C -1.307 174.948 176.094 0.269 0.000 1.129 105 V CA -0.251 62.218 62.300 0.282 0.000 0.932 105 V CB 1.778 33.719 31.823 0.197 0.000 1.024 105 V HN 0.725 nan 8.190 nan 0.000 0.426 106 L N 3.803 125.196 121.223 0.282 0.000 2.356 106 L HA 0.689 5.029 4.340 0.001 0.000 0.277 106 L C -0.284 176.688 176.870 0.170 0.000 0.996 106 L CA -0.693 54.279 54.840 0.219 0.000 0.822 106 L CB 1.963 44.141 42.059 0.198 0.000 1.256 106 L HN 0.597 nan 8.230 nan 0.000 0.413 107 R N 3.598 124.140 120.500 0.069 0.000 2.229 107 R HA 0.587 4.927 4.340 0.001 0.000 0.328 107 R C -1.088 175.152 176.300 -0.100 0.000 1.009 107 R CA -0.210 55.768 56.100 -0.203 0.000 0.864 107 R CB 0.606 30.806 30.300 -0.167 0.000 1.085 107 R HN 0.567 nan 8.270 nan 0.000 0.453 108 L N 4.826 126.015 121.223 -0.057 0.000 2.375 108 L HA 0.292 4.633 4.340 0.001 0.000 0.271 108 L C 1.516 178.456 176.870 0.116 0.000 1.107 108 L CA -0.458 54.418 54.840 0.059 0.000 0.806 108 L CB 1.207 43.321 42.059 0.091 0.000 1.146 108 L HN 0.782 nan 8.230 nan 0.000 0.447 109 K N 0.754 121.209 120.400 0.092 0.000 2.057 109 K HA -0.063 4.257 4.320 0.001 0.000 0.206 109 K C 0.529 177.238 176.600 0.180 0.000 1.050 109 K CA 1.199 57.532 56.287 0.076 0.000 0.935 109 K CB 0.206 32.721 32.500 0.025 0.000 0.715 109 K HN 0.809 nan 8.250 nan 0.000 0.439 110 T N 0.823 115.501 114.554 0.208 0.000 2.807 110 T HA 0.407 4.757 4.350 0.001 0.000 0.279 110 T C -2.616 172.184 174.700 0.167 0.000 0.993 110 T CA -2.401 59.808 62.100 0.181 0.000 0.970 110 T CB 1.787 70.671 68.868 0.027 0.000 0.950 110 T HN -0.035 nan 8.240 nan 0.000 0.441 111 P HA 0.150 nan 4.420 nan 0.000 0.271 111 P C -0.485 176.688 177.300 -0.213 0.000 1.228 111 P CA -0.309 62.433 63.100 -0.597 0.000 0.797 111 P CB 0.733 32.009 31.700 -0.705 0.000 0.914 112 I N 0.444 120.792 120.570 -0.370 0.000 2.377 112 I HA 0.177 4.347 4.170 0.001 0.000 0.293 112 I C 0.462 176.363 176.117 -0.361 0.000 0.987 112 I CA -0.423 60.746 61.300 -0.219 0.000 1.185 112 I CB 1.558 39.433 38.000 -0.208 0.000 1.341 112 I HN 0.158 nan 8.210 nan 0.000 0.455 113 T N 6.203 120.662 114.554 -0.158 0.000 2.744 113 T HA 0.398 4.749 4.350 0.001 0.000 0.291 113 T C -0.303 174.390 174.700 -0.011 0.000 0.957 113 T CA -0.349 61.635 62.100 -0.194 0.000 1.002 113 T CB 0.125 68.944 68.868 -0.081 0.000 0.919 113 T HN 0.056 nan 8.240 nan 0.000 0.468 114 F N 4.853 124.785 119.950 -0.030 0.000 2.472 114 F HA 0.469 4.996 4.527 0.000 0.000 0.364 114 F C 1.221 177.009 175.800 -0.021 0.000 1.090 114 F CA -1.195 56.790 58.000 -0.024 0.000 1.188 114 F CB 0.143 39.133 39.000 -0.017 0.000 1.105 114 F HN 0.539 nan 8.300 nan 0.000 0.536 115 R N 1.854 122.455 120.500 0.168 0.000 2.906 115 R HA 0.735 5.075 4.340 0.001 0.000 0.258 115 R C -0.863 175.451 176.300 0.023 0.000 1.156 115 R CA -1.358 54.786 56.100 0.074 0.000 0.996 115 R CB 0.838 31.167 30.300 0.049 0.000 1.259 115 R HN 0.360 nan 8.270 nan 0.000 0.462 116 M N 2.044 121.643 119.600 -0.001 0.000 2.248 116 M HA 0.049 4.530 4.480 0.001 0.000 0.343 116 M C -0.211 176.058 176.300 -0.052 0.000 1.243 116 M CA 1.434 56.714 55.300 -0.035 0.000 1.025 116 M CB -0.725 31.857 32.600 -0.029 0.000 1.759 116 M HN 0.852 nan 8.290 nan 0.000 0.452 117 N N 1.217 119.855 118.700 -0.104 0.000 2.800 117 N HA -0.139 4.601 4.740 0.001 0.000 0.250 117 N C -1.156 174.285 175.510 -0.115 0.000 1.078 117 N CA 0.441 53.412 53.050 -0.131 0.000 0.804 117 N CB -1.109 37.329 38.487 -0.081 0.000 1.135 117 N HN 0.461 nan 8.380 nan 0.000 0.565 118 V N -0.059 119.800 119.914 -0.092 0.000 2.763 118 V HA 0.683 4.803 4.120 0.001 0.000 0.257 118 V C -0.297 175.757 176.094 -0.067 0.000 0.906 118 V CA -0.196 62.082 62.300 -0.036 0.000 0.894 118 V CB 1.244 33.107 31.823 0.066 0.000 1.052 118 V HN 0.340 nan 8.190 nan 0.000 0.491 119 A N 4.972 127.663 122.820 -0.215 0.000 2.569 119 A HA 1.101 5.421 4.320 0.001 0.000 0.290 119 A C -3.206 174.199 177.584 -0.298 0.000 1.136 119 A CA -1.731 50.029 52.037 -0.461 0.000 0.710 119 A CB 2.649 21.456 19.000 -0.323 0.000 1.303 119 A HN 0.354 nan 8.150 nan 0.000 0.413 120 P HA 0.517 nan 4.420 nan 0.000 0.292 120 P C -0.500 176.813 177.300 0.023 0.000 1.283 120 P CA -0.023 63.005 63.100 -0.120 0.000 0.835 120 P CB 1.769 33.354 31.700 -0.192 0.000 1.017 121 A N 2.922 125.759 122.820 0.028 0.000 2.340 121 A HA 0.382 4.702 4.320 0.001 0.000 0.268 121 A C 0.293 177.744 177.584 -0.223 0.000 1.100 121 A CA -0.381 51.499 52.037 -0.262 0.000 0.803 121 A CB -0.117 18.593 19.000 -0.483 0.000 1.043 121 A HN 0.644 nan 8.150 nan 0.000 0.488 122 C N 1.859 120.925 119.300 -0.390 0.000 2.601 122 C HA 0.432 4.892 4.460 0.001 0.000 0.409 122 C C 0.820 175.739 174.990 -0.119 0.000 1.293 122 C CA -0.296 58.500 59.018 -0.371 0.000 2.101 122 C CB -0.917 26.296 27.740 -0.878 0.000 2.639 122 C HN 0.726 nan 8.230 nan 0.000 0.592 123 L N 1.769 123.023 121.223 0.052 0.000 2.416 123 L HA 0.479 4.820 4.340 0.001 0.000 0.263 123 L C 0.261 177.314 176.870 0.305 0.000 1.065 123 L CA -0.304 54.644 54.840 0.180 0.000 0.798 123 L CB 0.729 42.868 42.059 0.133 0.000 1.267 123 L HN 0.667 nan 8.230 nan 0.000 0.467 124 E N 0.204 120.480 120.200 0.126 0.000 2.187 124 E HA 0.244 4.594 4.350 0.001 0.000 0.268 124 E C 0.040 176.707 176.600 0.112 0.000 0.896 124 E CA -0.581 55.871 56.400 0.087 0.000 0.766 124 E CB 2.538 32.248 29.700 0.017 0.000 1.142 124 E HN 0.402 nan 8.360 nan 0.000 0.408 125 R N 2.443 122.985 120.500 0.071 0.000 2.206 125 R HA -0.297 4.044 4.340 0.001 0.000 0.240 125 R C 0.774 177.078 176.300 0.006 0.000 1.117 125 R CA 2.603 58.721 56.100 0.031 0.000 0.915 125 R CB -0.179 30.129 30.300 0.013 0.000 0.888 125 R HN 0.602 nan 8.270 nan 0.000 0.432 126 D N -0.678 119.730 120.400 0.014 0.000 2.240 126 D HA -0.253 4.388 4.640 0.001 0.000 0.204 126 D C 1.331 177.628 176.300 -0.006 0.000 1.018 126 D CA 1.637 55.634 54.000 -0.006 0.000 0.887 126 D CB -1.103 39.706 40.800 0.015 0.000 1.087 126 D HN 0.479 nan 8.370 nan 0.000 0.464 127 W N 1.792 122.997 121.300 -0.158 0.000 2.257 127 W HA -0.363 4.298 4.660 0.000 0.000 0.325 127 W C 2.399 178.749 176.519 -0.281 0.000 1.296 127 W CA 3.301 60.514 57.345 -0.220 0.000 1.297 127 W CB -0.533 28.792 29.460 -0.226 0.000 1.131 127 W HN 0.096 nan 8.180 nan 0.000 0.492 128 A N 0.135 122.932 122.820 -0.039 0.000 1.835 128 A HA -0.270 4.051 4.320 0.001 0.000 0.215 128 A C 1.779 179.142 177.584 -0.369 0.000 1.199 128 A CA 2.070 53.957 52.037 -0.250 0.000 0.615 128 A CB -1.229 17.750 19.000 -0.035 0.000 0.838 128 A HN 0.485 nan 8.150 nan 0.000 0.444 129 E N -0.238 119.806 120.200 -0.260 0.000 2.267 129 E HA -0.119 4.231 4.350 0.001 0.000 0.197 129 E C 1.430 177.824 176.600 -0.343 0.000 0.998 129 E CA 1.017 57.235 56.400 -0.303 0.000 0.830 129 E CB -0.150 29.418 29.700 -0.220 0.000 0.751 129 E HN 0.445 nan 8.360 nan 0.000 0.491 130 S N -0.264 115.229 115.700 -0.345 0.000 2.763 130 S HA 0.082 4.552 4.470 0.001 0.000 0.237 130 S C 0.926 175.253 174.600 -0.454 0.000 0.966 130 S CA -0.040 57.954 58.200 -0.343 0.000 1.017 130 S CB -0.417 62.624 63.200 -0.266 0.000 0.780 130 S HN 0.253 nan 8.310 nan 0.000 0.476 131 M N -0.468 118.827 119.600 -0.508 0.000 2.826 131 M HA -0.246 4.234 4.480 0.001 0.000 0.156 131 M C 1.214 176.965 176.300 -0.915 0.000 0.684 131 M CA 1.868 56.680 55.300 -0.813 0.000 0.593 131 M CB -2.725 29.416 32.600 -0.764 0.000 2.167 131 M HN 0.625 nan 8.290 nan 0.000 0.277 132 T N -2.600 111.643 114.554 -0.518 0.000 3.105 132 T HA 0.207 4.558 4.350 0.001 0.000 0.253 132 T C 0.754 175.340 174.700 -0.189 0.000 1.047 132 T CA -0.243 61.643 62.100 -0.357 0.000 0.944 132 T CB 0.338 69.036 68.868 -0.283 0.000 1.016 132 T HN 0.354 nan 8.240 nan 0.000 0.544 133 Q N 1.199 120.930 119.800 -0.115 0.000 2.584 133 Q HA 0.284 4.624 4.340 0.001 0.000 0.218 133 Q C 0.979 177.044 176.000 0.108 0.000 1.079 133 Q CA -0.291 55.520 55.803 0.014 0.000 1.008 133 Q CB 0.742 29.518 28.738 0.063 0.000 1.267 133 Q HN 0.107 nan 8.270 nan 0.000 0.586 134 K N 0.305 120.753 120.400 0.081 0.000 1.974 134 K HA -0.001 4.320 4.320 0.001 0.000 0.211 134 K C 1.270 177.929 176.600 0.098 0.000 1.039 134 K CA 0.900 57.237 56.287 0.082 0.000 0.947 134 K CB -0.513 32.008 32.500 0.035 0.000 0.735 134 K HN 0.625 nan 8.250 nan 0.000 0.441 135 T N -0.887 113.684 114.554 0.028 0.000 2.884 135 T HA 0.571 4.922 4.350 0.001 0.000 0.277 135 T C -0.279 174.333 174.700 -0.147 0.000 0.976 135 T CA -0.499 61.566 62.100 -0.058 0.000 0.956 135 T CB 1.332 70.174 68.868 -0.042 0.000 1.113 135 T HN 0.367 nan 8.240 nan 0.000 0.554 136 G N 0.940 109.585 108.800 -0.260 0.000 2.718 136 G HA2 0.590 4.550 3.960 0.001 0.000 0.295 136 G HA3 0.590 4.550 3.960 0.001 0.000 0.295 136 G C -1.623 173.066 174.900 -0.351 0.000 1.421 136 G CA -0.644 44.232 45.100 -0.374 0.000 0.902 136 G HN 0.649 nan 8.290 nan 0.000 0.501 137 I N 1.022 121.409 120.570 -0.305 0.000 2.412 137 I HA 0.616 4.786 4.170 0.001 0.000 0.296 137 I C -0.170 175.809 176.117 -0.230 0.000 0.987 137 I CA -1.107 60.097 61.300 -0.161 0.000 1.180 137 I CB 1.091 39.129 38.000 0.064 0.000 1.340 137 I HN 0.275 nan 8.210 nan 0.000 0.455 138 V N 5.781 125.631 119.914 -0.106 0.000 2.823 138 V HA 0.829 4.949 4.120 0.001 0.000 0.312 138 V C -0.427 175.689 176.094 0.036 0.000 1.072 138 V CA -0.102 62.201 62.300 0.005 0.000 0.937 138 V CB 2.246 34.147 31.823 0.130 0.000 1.013 138 V HN 1.030 nan 8.190 nan 0.000 0.430 139 S N 3.637 119.370 115.700 0.054 0.000 2.607 139 S HA 1.037 5.507 4.470 0.001 0.000 0.273 139 S C -0.410 174.165 174.600 -0.042 0.000 1.148 139 S CA -0.105 58.086 58.200 -0.016 0.000 0.833 139 S CB 1.745 64.919 63.200 -0.042 0.000 1.130 139 S HN 2.042 nan 8.310 nan 0.000 0.470 140 G N -0.291 108.416 108.800 -0.155 0.000 2.321 140 G HA2 0.478 4.438 3.960 0.001 0.000 0.296 140 G HA3 0.478 4.438 3.960 0.001 0.000 0.296 140 G C -1.486 173.225 174.900 -0.315 0.000 1.287 140 G CA -0.703 44.298 45.100 -0.165 0.000 0.846 140 G HN 0.581 nan 8.290 nan 0.000 0.508 141 F N 1.561 121.509 119.950 -0.004 0.000 2.668 141 F HA 0.428 4.955 4.527 -0.000 0.000 0.301 141 F C 1.664 177.459 175.800 -0.008 0.000 1.106 141 F CA -0.033 57.961 58.000 -0.010 0.000 1.289 141 F CB 0.908 39.899 39.000 -0.015 0.000 1.006 141 F HN 0.636 nan 8.300 nan 0.000 0.535 142 G N 0.463 109.333 108.800 0.117 0.000 2.636 142 G HA2 0.212 4.173 3.960 0.001 0.000 0.246 142 G HA3 0.212 4.173 3.960 0.001 0.000 0.246 142 G C 0.079 175.002 174.900 0.040 0.000 1.216 142 G CA -0.705 44.442 45.100 0.078 0.000 0.854 142 G HN 0.202 nan 8.290 nan 0.000 0.572 143 R N -0.322 120.191 120.500 0.022 0.000 2.538 143 R HA -0.035 4.306 4.340 0.001 0.000 0.273 143 R C 1.959 178.211 176.300 -0.080 0.000 0.967 143 R CA 0.814 56.895 56.100 -0.031 0.000 1.101 143 R CB 0.124 30.415 30.300 -0.015 0.000 0.908 143 R HN 0.743 nan 8.270 nan 0.000 0.411 144 T N -0.318 114.116 114.554 -0.201 0.000 2.962 144 T HA -0.117 4.233 4.350 0.001 0.000 0.270 144 T C 0.276 174.848 174.700 -0.214 0.000 1.088 144 T CA 1.334 63.281 62.100 -0.255 0.000 1.127 144 T CB -0.470 68.169 68.868 -0.382 0.000 0.883 144 T HN 0.911 nan 8.240 nan 0.000 0.493 148 K N 1.425 121.896 120.400 0.119 0.000 2.630 148 K HA 0.192 4.512 4.320 0.001 0.000 0.204 148 K C 0.392 177.059 176.600 0.112 0.000 1.024 148 K CA 0.330 56.675 56.287 0.095 0.000 1.157 148 K CB 0.571 33.114 32.500 0.072 0.000 0.899 148 K HN 0.145 nan 8.250 nan 0.000 0.501 149 G N 1.464 110.338 108.800 0.123 0.000 2.671 149 G HA2 0.276 4.237 3.960 0.001 0.000 0.275 149 G HA3 0.276 4.237 3.960 0.001 0.000 0.275 149 G C -0.579 174.318 174.900 -0.005 0.000 1.368 149 G CA -0.882 44.252 45.100 0.055 0.000 1.044 149 G HN 0.250 nan 8.290 nan 0.000 0.543 150 R N -0.614 119.864 120.500 -0.037 0.000 2.500 150 R HA 0.465 4.806 4.340 0.001 0.000 0.277 150 R C 0.729 177.009 176.300 -0.033 0.000 1.026 150 R CA -0.553 55.536 56.100 -0.018 0.000 1.058 150 R CB 1.124 31.422 30.300 -0.004 0.000 1.078 150 R HN 0.434 nan 8.270 nan 0.000 0.509 151 Q N 1.348 121.150 119.800 0.003 0.000 1.094 151 Q HA -0.203 4.138 4.340 0.001 0.000 0.742 151 Q C -0.499 175.515 176.000 0.024 0.000 0.940 151 Q CA 2.405 58.223 55.803 0.025 0.000 0.858 151 Q CB -0.143 28.623 28.738 0.047 0.000 0.917 151 Q HN 0.762 nan 8.270 nan 0.000 0.281 152 S N -3.602 112.134 115.700 0.061 0.000 2.779 152 S HA 0.120 4.590 4.470 0.001 0.000 0.311 152 S C 0.173 174.873 174.600 0.167 0.000 0.807 152 S CA 0.233 58.487 58.200 0.089 0.000 0.761 152 S CB -0.476 62.778 63.200 0.089 0.000 0.974 152 S HN 0.646 nan 8.310 nan 0.000 0.518 153 T N 2.279 116.906 114.554 0.121 0.000 2.894 153 T HA 0.251 4.601 4.350 0.001 0.000 0.258 153 T C 0.887 175.753 174.700 0.278 0.000 1.043 153 T CA 0.557 62.724 62.100 0.112 0.000 1.141 153 T CB -0.164 68.732 68.868 0.047 0.000 0.873 153 T HN 0.482 nan 8.240 nan 0.000 0.449 154 R N 1.186 121.823 120.500 0.229 0.000 2.539 154 R HA 0.578 4.919 4.340 0.001 0.000 0.275 154 R C -0.543 175.831 176.300 0.124 0.000 1.077 154 R CA -1.121 55.108 56.100 0.216 0.000 1.097 154 R CB 0.346 30.692 30.300 0.077 0.000 1.018 154 R HN 0.383 nan 8.270 nan 0.000 0.483 155 L N 2.353 123.503 121.223 -0.123 0.000 2.290 155 L HA 0.317 4.657 4.340 0.001 0.000 0.284 155 L C -0.558 176.097 176.870 -0.358 0.000 1.078 155 L CA 0.544 54.928 54.840 -0.761 0.000 0.815 155 L CB 0.393 41.954 42.059 -0.830 0.000 1.162 155 L HN 0.446 nan 8.230 nan 0.000 0.435 156 K N 5.736 125.947 120.400 -0.316 0.000 2.258 156 K HA 0.735 5.055 4.320 0.001 0.000 0.236 156 K C -1.027 175.490 176.600 -0.137 0.000 1.008 156 K CA -0.922 55.266 56.287 -0.165 0.000 0.869 156 K CB 2.134 34.576 32.500 -0.098 0.000 1.171 156 K HN 0.765 nan 8.250 nan 0.000 0.447 157 M N 0.608 120.161 119.600 -0.078 0.000 2.224 157 M HA 0.465 4.945 4.480 0.001 0.000 0.281 157 M C -1.661 174.628 176.300 -0.018 0.000 1.025 157 M CA -0.741 54.533 55.300 -0.044 0.000 0.954 157 M CB 1.564 34.140 32.600 -0.039 0.000 1.639 157 M HN 0.479 nan 8.290 nan 0.000 0.461 158 L N 2.126 123.345 121.223 -0.007 0.000 2.334 158 L HA 0.583 4.923 4.340 0.001 0.000 0.276 158 L C -0.586 176.275 176.870 -0.015 0.000 1.014 158 L CA -0.325 54.515 54.840 -0.001 0.000 0.815 158 L CB 2.083 44.150 42.059 0.014 0.000 1.268 158 L HN 0.937 nan 8.230 nan 0.000 0.428 159 E N 3.959 124.152 120.200 -0.012 0.000 1.998 159 E HA 0.215 4.566 4.350 0.001 0.000 0.257 159 E C -0.937 175.638 176.600 -0.042 0.000 1.038 159 E CA -0.537 55.844 56.400 -0.031 0.000 0.869 159 E CB 0.791 30.486 29.700 -0.008 0.000 1.135 159 E HN 0.449 nan 8.360 nan 0.000 0.430 160 V N 2.649 122.513 119.914 -0.083 0.000 2.406 160 V HA 0.500 4.621 4.120 0.001 0.000 0.272 160 V C -2.179 173.842 176.094 -0.122 0.000 1.043 160 V CA -2.192 60.068 62.300 -0.066 0.000 0.915 160 V CB 0.761 32.558 31.823 -0.043 0.000 0.988 160 V HN 0.416 nan 8.190 nan 0.000 0.466 161 P HA 0.256 nan 4.420 nan 0.000 0.279 161 P C -0.854 176.431 177.300 -0.026 0.000 1.239 161 P CA -0.257 62.819 63.100 -0.040 0.000 0.789 161 P CB 0.623 32.335 31.700 0.021 0.000 0.933 162 Y N 0.801 121.110 120.300 0.015 0.000 2.578 162 Y HA 0.074 4.624 4.550 0.000 0.000 0.339 162 Y C 1.098 176.974 175.900 -0.041 0.000 1.231 162 Y CA 0.611 58.718 58.100 0.012 0.000 1.461 162 Y CB 0.249 38.687 38.460 -0.038 0.000 1.323 162 Y HN 0.090 nan 8.280 nan 0.000 0.590 163 V N 3.640 123.620 119.914 0.109 0.000 2.547 163 V HA 0.090 4.210 4.120 0.001 0.000 0.299 163 V C -0.019 176.021 176.094 -0.091 0.000 1.040 163 V CA -1.384 60.843 62.300 -0.122 0.000 0.913 163 V CB 1.690 33.239 31.823 -0.458 0.000 0.992 163 V HN 0.745 nan 8.190 nan 0.000 0.449 164 D N 3.535 123.865 120.400 -0.117 0.000 2.493 164 D HA -0.023 4.617 4.640 0.001 0.000 0.240 164 D C 1.180 177.431 176.300 -0.082 0.000 1.142 164 D CA -0.028 53.924 54.000 -0.081 0.000 0.872 164 D CB 0.826 41.588 40.800 -0.062 0.000 1.173 164 D HN 0.587 nan 8.370 nan 0.000 0.467 165 R N 3.747 124.216 120.500 -0.052 0.000 2.105 165 R HA -0.181 4.160 4.340 0.001 0.000 0.239 165 R C 1.454 177.743 176.300 -0.019 0.000 1.135 165 R CA 1.817 57.901 56.100 -0.027 0.000 0.967 165 R CB 0.015 30.303 30.300 -0.020 0.000 0.861 165 R HN 0.586 nan 8.270 nan 0.000 0.442 166 N N -0.667 118.019 118.700 -0.022 0.000 2.216 166 N HA -0.114 4.626 4.740 0.001 0.000 0.183 166 N C 1.571 177.081 175.510 0.001 0.000 1.017 166 N CA 1.165 54.210 53.050 -0.007 0.000 0.861 166 N CB -0.035 38.446 38.487 -0.010 0.000 0.986 166 N HN 0.051 nan 8.380 nan 0.000 0.428 167 S N -0.295 115.397 115.700 -0.013 0.000 2.522 167 S HA -0.028 4.443 4.470 0.001 0.000 0.227 167 S C 1.997 176.606 174.600 0.014 0.000 0.986 167 S CA 0.236 58.441 58.200 0.009 0.000 0.929 167 S CB -0.416 62.781 63.200 -0.005 0.000 0.769 167 S HN 0.525 nan 8.310 nan 0.000 0.529 168 c N 1.350 119.923 118.600 -0.045 0.000 2.631 168 c HA 0.240 4.810 4.570 0.001 0.000 0.283 168 c C 2.473 176.600 174.090 0.063 0.000 1.295 168 c CA 0.763 57.063 56.329 -0.050 0.000 1.697 168 c CB -1.173 41.284 42.510 -0.088 0.000 2.128 168 c HN 0.573 nan 8.230 nan 0.000 0.503 169 K N 0.473 120.902 120.400 0.048 0.000 2.160 169 K HA -0.143 4.177 4.320 0.001 0.000 0.206 169 K C 1.902 178.543 176.600 0.068 0.000 1.047 169 K CA 1.528 57.855 56.287 0.066 0.000 0.930 169 K CB -0.294 32.235 32.500 0.048 0.000 0.720 169 K HN 0.576 nan 8.250 nan 0.000 0.450 170 L N 0.638 121.900 121.223 0.063 0.000 2.109 170 L HA -0.159 4.181 4.340 0.001 0.000 0.207 170 L C 2.537 179.450 176.870 0.071 0.000 1.086 170 L CA 1.268 56.142 54.840 0.057 0.000 0.760 170 L CB -0.422 41.667 42.059 0.051 0.000 0.910 170 L HN 0.252 nan 8.230 nan 0.000 0.437 171 S N -1.633 114.142 115.700 0.124 0.000 2.423 171 S HA -0.097 4.373 4.470 0.001 0.000 0.231 171 S C 1.499 176.155 174.600 0.093 0.000 1.014 171 S CA 0.598 58.875 58.200 0.127 0.000 0.965 171 S CB -0.291 63.068 63.200 0.265 0.000 0.785 171 S HN 0.353 nan 8.310 nan 0.000 0.495 172 S N 0.662 116.433 115.700 0.118 0.000 2.700 172 S HA 0.250 4.720 4.470 0.001 0.000 0.250 172 S C 0.737 175.356 174.600 0.033 0.000 1.355 172 S CA 0.356 58.638 58.200 0.137 0.000 0.970 172 S CB 0.244 63.566 63.200 0.203 0.000 0.975 172 S HN 0.496 nan 8.310 nan 0.000 0.563 173 S N -0.911 114.767 115.700 -0.037 0.000 2.702 173 S HA 0.351 4.822 4.470 0.001 0.000 0.257 173 S C -1.237 172.808 174.600 -0.925 0.000 0.981 173 S CA -0.382 57.538 58.200 -0.467 0.000 1.414 173 S CB 0.169 63.002 63.200 -0.612 0.000 1.239 173 S HN 0.514 nan 8.310 nan 0.000 0.676 174 F N 1.503 121.505 119.950 0.087 0.000 2.619 174 F HA 0.538 5.064 4.527 -0.002 0.000 0.308 174 F C -0.314 175.540 175.800 0.090 0.000 1.097 174 F CA -1.378 56.640 58.000 0.030 0.000 0.953 174 F CB 0.662 39.595 39.000 -0.111 0.000 1.287 174 F HN -0.140 nan 8.300 nan 0.000 0.446 175 I N 3.905 124.599 120.570 0.207 0.000 2.845 175 I HA -0.075 4.095 4.170 0.001 0.000 0.296 175 I C 0.214 176.462 176.117 0.219 0.000 1.216 175 I CA 0.289 61.684 61.300 0.158 0.000 1.438 175 I CB -0.078 37.983 38.000 0.102 0.000 1.342 175 I HN 0.316 nan 8.210 nan 0.000 0.577 176 I N 6.006 126.689 120.570 0.190 0.000 2.377 176 I HA 0.075 4.245 4.170 0.001 0.000 0.282 176 I C 1.098 177.293 176.117 0.130 0.000 1.091 176 I CA -0.309 61.116 61.300 0.207 0.000 1.207 176 I CB 0.154 38.250 38.000 0.160 0.000 1.429 176 I HN 0.677 nan 8.210 nan 0.000 0.491 177 T N 2.749 117.373 114.554 0.117 0.000 2.640 177 T HA -0.020 4.331 4.350 0.001 0.000 0.316 177 T C 1.478 176.193 174.700 0.025 0.000 1.036 177 T CA -0.052 62.080 62.100 0.052 0.000 1.009 177 T CB 0.673 69.550 68.868 0.016 0.000 1.017 177 T HN 0.624 nan 8.240 nan 0.000 0.530 178 Q N 0.926 120.711 119.800 -0.025 0.000 2.291 178 Q HA -0.141 4.199 4.340 0.001 0.000 0.206 178 Q C 0.581 176.541 176.000 -0.068 0.000 0.976 178 Q CA 1.297 57.071 55.803 -0.049 0.000 0.875 178 Q CB -0.566 28.124 28.738 -0.080 0.000 0.927 178 Q HN 0.699 nan 8.270 nan 0.000 0.450 179 N N 0.619 119.257 118.700 -0.103 0.000 2.410 179 N HA 0.254 4.995 4.740 0.001 0.000 0.231 179 N C -0.149 175.433 175.510 0.120 0.000 1.172 179 N CA 0.351 53.382 53.050 -0.031 0.000 0.849 179 N CB 0.137 38.542 38.487 -0.137 0.000 1.116 179 N HN 0.376 nan 8.380 nan 0.000 0.485 180 M N -0.138 119.544 119.600 0.137 0.000 2.755 180 M HA 0.525 5.005 4.480 0.001 0.000 0.273 180 M C -1.620 174.829 176.300 0.247 0.000 1.278 180 M CA -1.057 54.335 55.300 0.153 0.000 0.819 180 M CB 2.661 35.341 32.600 0.134 0.000 1.694 180 M HN -0.013 nan 8.290 nan 0.000 0.460 181 F N -1.354 118.608 119.950 0.018 0.000 2.660 181 F HA 0.600 5.127 4.527 0.001 0.000 0.320 181 F C -1.503 174.306 175.800 0.015 0.000 1.099 181 F CA -1.387 56.614 58.000 0.001 0.000 1.061 181 F CB -0.083 38.914 39.000 -0.004 0.000 1.300 181 F HN 0.605 nan 8.300 nan 0.000 0.479 182 c N 2.742 121.363 118.600 0.034 0.000 2.649 182 c HA 0.909 5.479 4.570 0.001 0.000 0.377 182 c C 0.577 174.712 174.090 0.076 0.000 1.321 182 c CA 0.614 56.911 56.329 -0.052 0.000 2.368 182 c CB 0.519 42.940 42.510 -0.148 0.000 2.597 182 c HN 1.292 nan 8.230 nan 0.000 0.678 183 A N 0.806 123.683 122.820 0.096 0.000 2.560 183 A HA 0.747 5.067 4.320 0.001 0.000 0.300 183 A C -0.241 177.471 177.584 0.214 0.000 1.062 183 A CA 0.409 52.513 52.037 0.112 0.000 0.767 183 A CB 0.556 19.507 19.000 -0.082 0.000 1.288 183 A HN 2.264 nan 8.150 nan 0.000 0.396 184 G N 0.408 109.309 108.800 0.169 0.000 2.295 184 G HA2 0.415 4.376 3.960 0.001 0.000 0.155 184 G HA3 0.415 4.376 3.960 0.001 0.000 0.155 184 G C 1.110 176.163 174.900 0.254 0.000 1.307 184 G CA 0.844 46.072 45.100 0.214 0.000 1.140 184 G HN 2.117 nan 8.290 nan 0.000 0.470 185 T N -0.282 114.245 114.554 -0.045 0.000 2.736 185 T HA -0.213 4.137 4.350 0.001 0.000 0.265 185 T C 1.239 175.926 174.700 -0.021 0.000 1.031 185 T CA 2.100 64.176 62.100 -0.041 0.000 1.155 185 T CB -0.474 68.378 68.868 -0.026 0.000 0.849 185 T HN 0.565 nan 8.240 nan 0.000 0.471 186 K N 2.535 122.934 120.400 -0.002 0.000 2.405 186 K HA -0.053 4.267 4.320 0.001 0.000 0.273 186 K C 0.218 176.822 176.600 0.006 0.000 1.116 186 K CA 0.336 56.627 56.287 0.007 0.000 1.155 186 K CB 0.203 32.715 32.500 0.020 0.000 0.858 186 K HN 0.503 nan 8.250 nan 0.000 0.477 187 Q N 3.835 123.637 119.800 0.004 0.000 2.684 187 Q HA -0.057 4.284 4.340 0.001 0.000 0.233 187 Q C -0.629 175.385 176.000 0.023 0.000 1.352 187 Q CA 0.949 56.757 55.803 0.009 0.000 0.872 187 Q CB -0.173 28.568 28.738 0.004 0.000 1.674 187 Q HN 0.416 nan 8.270 nan 0.000 0.558 188 E N 1.666 121.882 120.200 0.027 0.000 2.307 188 E HA 0.378 4.728 4.350 0.001 0.000 0.280 188 E C -1.353 175.273 176.600 0.044 0.000 0.900 188 E CA -0.401 56.021 56.400 0.036 0.000 0.790 188 E CB 1.678 31.398 29.700 0.034 0.000 1.261 188 E HN 0.253 nan 8.360 nan 0.000 0.405 189 D N 0.641 121.069 120.400 0.047 0.000 2.807 189 D HA 0.412 5.052 4.640 0.001 0.000 0.279 189 D C -1.373 174.955 176.300 0.047 0.000 1.247 189 D CA -0.294 53.740 54.000 0.056 0.000 0.749 189 D CB 1.224 42.044 40.800 0.034 0.000 1.264 189 D HN 0.436 nan 8.370 nan 0.000 0.421 190 A N -0.087 122.759 122.820 0.043 0.000 2.267 190 A HA 0.736 5.056 4.320 0.001 0.000 0.271 190 A C 0.231 177.812 177.584 -0.005 0.000 1.131 190 A CA 0.225 52.273 52.037 0.018 0.000 0.818 190 A CB 0.421 19.408 19.000 -0.022 0.000 1.118 190 A HN 0.876 nan 8.150 nan 0.000 0.501 191 c N -2.267 116.334 118.600 0.002 0.000 3.260 191 c HA 0.460 5.031 4.570 0.001 0.000 0.366 191 c C -0.467 173.644 174.090 0.035 0.000 1.537 191 c CA -0.489 55.848 56.329 0.014 0.000 1.160 191 c CB 0.301 42.826 42.510 0.024 0.000 1.760 191 c HN 1.117 nan 8.230 nan 0.000 0.432 192 Q N 0.512 120.341 119.800 0.049 0.000 2.283 192 Q HA 0.374 4.714 4.340 0.001 0.000 0.301 192 Q C 1.103 177.150 176.000 0.078 0.000 1.063 192 Q CA 2.053 57.900 55.803 0.073 0.000 0.952 192 Q CB 0.215 28.995 28.738 0.071 0.000 1.166 192 Q HN 1.970 nan 8.270 nan 0.000 0.381 193 G N 3.572 112.432 108.800 0.100 0.000 2.175 193 G HA2 -0.220 3.740 3.960 0.001 0.000 0.244 193 G HA3 -0.220 3.740 3.960 0.001 0.000 0.244 193 G C 0.192 175.142 174.900 0.083 0.000 0.982 193 G CA 0.269 45.430 45.100 0.101 0.000 0.641 193 G HN 0.750 nan 8.290 nan 0.000 0.527 194 D N 0.300 120.743 120.400 0.071 0.000 2.454 194 D HA 0.224 4.864 4.640 0.001 0.000 0.219 194 D C 1.371 177.708 176.300 0.061 0.000 1.081 194 D CA 0.637 54.672 54.000 0.057 0.000 0.867 194 D CB 0.160 40.984 40.800 0.041 0.000 1.054 194 D HN 0.318 nan 8.370 nan 0.000 0.500 195 S N -0.176 115.574 115.700 0.083 0.000 2.573 195 S HA 0.298 4.768 4.470 0.001 0.000 0.297 195 S C 1.568 176.206 174.600 0.063 0.000 1.280 195 S CA 0.995 59.270 58.200 0.125 0.000 1.061 195 S CB 0.676 64.036 63.200 0.267 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.182 111.028 108.800 0.077 0.000 2.241 196 G HA2 -0.202 3.758 3.960 0.001 0.000 0.244 196 G HA3 -0.202 3.758 3.960 0.001 0.000 0.244 196 G C 0.511 175.455 174.900 0.073 0.000 0.998 196 G CA 0.044 45.164 45.100 0.034 0.000 0.621 196 G HN 1.188 nan 8.290 nan 0.000 0.519 197 G N 1.257 110.108 108.800 0.085 0.000 2.732 197 G HA2 0.448 4.408 3.960 0.001 0.000 0.244 197 G HA3 0.448 4.408 3.960 0.001 0.000 0.244 197 G C -1.624 173.375 174.900 0.166 0.000 1.226 197 G CA 0.279 45.446 45.100 0.111 0.000 0.860 197 G HN 0.472 nan 8.290 nan 0.000 0.583 198 P HA 0.173 nan 4.420 nan 0.000 0.286 198 P C -1.092 176.352 177.300 0.240 0.000 1.261 198 P CA -0.240 62.986 63.100 0.210 0.000 0.821 198 P CB 1.531 33.367 31.700 0.227 0.000 1.013 199 H N 2.348 121.505 119.070 0.144 0.000 2.800 199 H HA 0.426 4.982 4.556 0.001 0.000 0.322 199 H C -1.673 173.691 175.328 0.059 0.000 0.979 199 H CA -0.575 55.530 56.048 0.094 0.000 1.277 199 H CB 1.009 30.826 29.762 0.091 0.000 1.484 199 H HN 0.043 nan 8.280 nan 0.000 0.512 200 V N 4.274 124.130 119.914 -0.097 0.000 2.815 200 V HA 0.412 4.533 4.120 0.001 0.000 0.314 200 V C 0.140 176.235 176.094 0.001 0.000 1.064 200 V CA -0.722 61.581 62.300 0.004 0.000 0.952 200 V CB 2.146 33.901 31.823 -0.113 0.000 1.020 200 V HN 0.829 nan 8.190 nan 0.000 0.439 201 T N 3.237 117.861 114.554 0.118 0.000 2.807 201 T HA 0.462 4.812 4.350 0.001 0.000 0.279 201 T C -0.310 174.414 174.700 0.041 0.000 0.993 201 T CA -0.502 61.649 62.100 0.086 0.000 0.970 201 T CB 1.268 70.221 68.868 0.142 0.000 0.950 201 T HN 0.663 nan 8.240 nan 0.000 0.441 202 R N 2.584 123.005 120.500 -0.132 0.000 2.297 202 R HA 0.556 4.896 4.340 0.001 0.000 0.308 202 R C -1.562 174.715 176.300 -0.039 0.000 1.029 202 R CA -0.503 55.354 56.100 -0.405 0.000 0.929 202 R CB 0.454 30.324 30.300 -0.718 0.000 1.046 202 R HN 0.580 nan 8.270 nan 0.000 0.461 203 F N 4.751 124.632 119.950 -0.116 0.000 2.831 203 F HA 0.259 4.786 4.527 0.001 0.000 0.346 203 F C -0.769 175.061 175.800 0.051 0.000 1.224 203 F CA -0.642 57.345 58.000 -0.021 0.000 1.048 203 F CB 0.911 39.913 39.000 0.002 0.000 1.339 203 F HN 0.717 nan 8.300 nan 0.000 0.514 204 K N 5.438 125.573 120.400 -0.442 0.000 3.393 204 K HA -0.218 4.102 4.320 0.001 0.000 0.272 204 K C -0.548 176.005 176.600 -0.077 0.000 1.004 204 K CA 1.126 57.230 56.287 -0.305 0.000 0.764 204 K CB -1.043 31.228 32.500 -0.381 0.000 1.373 204 K HN 0.877 nan 8.250 nan 0.000 0.458 205 D N -1.286 119.074 120.400 -0.067 0.000 2.772 205 D HA -0.145 4.495 4.640 0.001 0.000 0.233 205 D C -0.663 175.707 176.300 0.118 0.000 1.143 205 D CA 1.808 55.829 54.000 0.035 0.000 0.700 205 D CB -0.985 39.848 40.800 0.056 0.000 1.076 205 D HN 0.447 nan 8.370 nan 0.000 0.430 206 T N 0.483 115.092 114.554 0.092 0.000 3.293 206 T HA 0.304 4.654 4.350 0.001 0.000 0.320 206 T C -0.518 174.260 174.700 0.130 0.000 0.995 206 T CA -0.608 61.598 62.100 0.177 0.000 1.041 206 T CB 0.962 69.986 68.868 0.260 0.000 1.058 206 T HN -0.078 nan 8.240 nan 0.000 0.453 207 Y N 1.901 122.136 120.300 -0.108 0.000 2.307 207 Y HA 0.710 5.261 4.550 0.000 0.000 0.324 207 Y C -0.050 175.601 175.900 -0.413 0.000 1.238 207 Y CA -0.907 57.075 58.100 -0.197 0.000 1.280 207 Y CB 0.793 38.895 38.460 -0.596 0.000 1.248 207 Y HN 0.554 nan 8.280 nan 0.000 0.508 208 F N -0.281 119.650 119.950 -0.032 0.000 2.565 208 F HA 0.487 5.014 4.527 0.000 0.000 0.313 208 F C -0.777 175.014 175.800 -0.015 0.000 1.091 208 F CA -1.383 56.613 58.000 -0.007 0.000 0.915 208 F CB 1.450 40.510 39.000 0.100 0.000 1.208 208 F HN -0.006 nan 8.300 nan 0.000 0.453 209 V N 1.619 121.612 119.914 0.133 0.000 2.479 209 V HA 0.180 4.300 4.120 0.001 0.000 0.281 209 V C 0.584 176.814 176.094 0.227 0.000 1.031 209 V CA 0.540 62.923 62.300 0.138 0.000 1.038 209 V CB 0.495 32.393 31.823 0.125 0.000 0.981 209 V HN 0.983 nan 8.190 nan 0.000 0.478 210 T N 0.288 115.009 114.554 0.277 0.000 3.262 210 T HA 0.559 4.909 4.350 0.001 0.000 0.300 210 T C 0.316 175.165 174.700 0.248 0.000 0.959 210 T CA 0.286 62.538 62.100 0.253 0.000 0.936 210 T CB 0.346 69.379 68.868 0.274 0.000 1.169 210 T HN 1.190 nan 8.240 nan 0.000 0.532 211 G N 0.705 109.685 108.800 0.299 0.000 2.466 211 G HA2 0.560 4.520 3.960 0.001 0.000 0.291 211 G HA3 0.560 4.520 3.960 0.001 0.000 0.291 211 G C -2.244 172.843 174.900 0.312 0.000 1.460 211 G CA -0.916 44.348 45.100 0.274 0.000 0.791 211 G HN 0.346 nan 8.290 nan 0.000 0.505 212 I N 0.902 121.639 120.570 0.278 0.000 2.500 212 I HA 0.239 4.409 4.170 0.001 0.000 0.286 212 I C 0.163 176.386 176.117 0.177 0.000 1.063 212 I CA -1.047 60.388 61.300 0.225 0.000 1.062 212 I CB 2.253 40.339 38.000 0.143 0.000 1.223 212 I HN 0.256 nan 8.210 nan 0.000 0.435 213 V N 5.287 125.302 119.914 0.169 0.000 2.546 213 V HA -0.107 4.014 4.120 0.001 0.000 0.279 213 V C 1.114 177.203 176.094 -0.008 0.000 0.968 213 V CA 0.865 63.138 62.300 -0.044 0.000 1.157 213 V CB 0.203 32.037 31.823 0.019 0.000 0.938 213 V HN 0.950 nan 8.190 nan 0.000 0.464 214 S N 5.390 121.016 115.700 -0.123 0.000 2.431 214 S HA 0.290 4.760 4.470 0.001 0.000 0.210 214 S C 0.247 174.947 174.600 0.168 0.000 1.013 214 S CA 0.393 58.658 58.200 0.108 0.000 0.920 214 S CB 0.369 63.658 63.200 0.149 0.000 0.882 214 S HN 0.896 nan 8.310 nan 0.000 0.567 215 W N -0.818 120.333 121.300 -0.249 0.000 2.895 215 W HA 0.627 5.292 4.660 0.009 0.000 0.377 215 W C -0.548 175.783 176.519 -0.315 0.000 1.191 215 W CA -0.534 56.611 57.345 -0.333 0.000 1.179 215 W CB 0.270 29.314 29.460 -0.694 0.000 1.469 215 W HN 0.498 nan 8.180 nan 0.000 0.577 216 G N 0.038 108.783 108.800 -0.092 0.000 2.523 216 G HA2 0.433 4.393 3.960 0.001 0.000 0.291 216 G HA3 0.433 4.393 3.960 0.001 0.000 0.291 216 G C -2.101 172.837 174.900 0.064 0.000 1.450 216 G CA -0.936 44.049 45.100 -0.191 0.000 0.790 216 G HN 0.395 nan 8.290 nan 0.000 0.496 217 E N 0.587 120.823 120.200 0.061 0.000 2.042 217 E HA 0.491 4.841 4.350 0.001 0.000 0.260 217 E C 0.630 177.256 176.600 0.044 0.000 0.975 217 E CA 0.345 56.812 56.400 0.111 0.000 0.799 217 E CB 1.063 30.873 29.700 0.184 0.000 1.131 217 E HN 1.464 nan 8.360 nan 0.000 0.423 221 A N 3.111 125.926 122.820 -0.009 0.000 2.667 221 A HA -0.208 4.112 4.320 0.001 0.000 0.298 221 A C 0.743 178.308 177.584 -0.032 0.000 1.483 221 A CA 1.843 53.871 52.037 -0.014 0.000 0.738 221 A CB -0.985 18.022 19.000 0.011 0.000 1.067 221 A HN 0.907 nan 8.150 nan 0.000 0.451 222 R N -0.258 120.209 120.500 -0.055 0.000 1.557 222 R HA 0.540 4.881 4.340 0.001 0.000 0.106 222 R C 1.898 178.135 176.300 -0.106 0.000 1.616 222 R CA -0.171 55.892 56.100 -0.062 0.000 1.892 222 R CB -0.572 29.699 30.300 -0.048 0.000 1.185 222 R HN 1.462 nan 8.270 nan 0.000 0.608 223 G N 1.860 110.537 108.800 -0.206 0.000 2.424 223 G HA2 -0.301 3.659 3.960 0.001 0.000 0.323 223 G HA3 -0.301 3.659 3.960 0.001 0.000 0.323 223 G C -0.187 174.543 174.900 -0.284 0.000 0.949 223 G CA 1.299 46.277 45.100 -0.204 0.000 0.769 223 G HN 0.143 nan 8.290 nan 0.000 0.512 224 K N -1.555 118.578 120.400 -0.445 0.000 2.508 224 K HA 0.645 4.965 4.320 0.001 0.000 0.260 224 K C -1.031 175.202 176.600 -0.612 0.000 0.949 224 K CA -0.757 55.296 56.287 -0.391 0.000 0.834 224 K CB 1.708 34.115 32.500 -0.154 0.000 1.365 224 K HN 0.104 nan 8.250 nan 0.000 0.437 225 Y N -1.251 119.013 120.300 -0.059 0.000 2.665 225 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 225 Y C 0.870 176.673 175.900 -0.162 0.000 1.085 225 Y CA -1.153 56.905 58.100 -0.070 0.000 1.096 225 Y CB 1.600 40.032 38.460 -0.046 0.000 1.301 225 Y HN 0.672 nan 8.280 nan 0.000 0.493 226 G N 1.580 110.416 108.800 0.059 0.000 2.339 226 G HA2 0.509 4.469 3.960 0.001 0.000 0.287 226 G HA3 0.509 4.469 3.960 0.001 0.000 0.287 226 G C -0.919 173.759 174.900 -0.371 0.000 1.163 226 G CA -0.384 44.596 45.100 -0.201 0.000 0.872 226 G HN 0.310 nan 8.290 nan 0.000 0.464 227 I N 2.408 122.503 120.570 -0.792 0.000 2.315 227 I HA 0.315 4.486 4.170 0.001 0.000 0.291 227 I C -0.606 174.960 176.117 -0.920 0.000 1.006 227 I CA -1.190 59.548 61.300 -0.937 0.000 1.265 227 I CB 0.401 37.309 38.000 -1.821 0.000 1.387 227 I HN 0.332 nan 8.210 nan 0.000 0.475 228 Y N 3.186 123.028 120.300 -0.762 0.000 2.509 228 Y HA 0.402 4.953 4.550 0.002 0.000 0.341 228 Y C 0.929 176.522 175.900 -0.512 0.000 1.038 228 Y CA -0.873 56.825 58.100 -0.669 0.000 1.089 228 Y CB 1.352 39.226 38.460 -0.977 0.000 1.241 228 Y HN 0.407 nan 8.280 nan 0.000 0.468 229 T N 2.116 116.653 114.554 -0.028 0.000 2.851 229 T HA 0.118 4.468 4.350 0.001 0.000 0.298 229 T C -0.099 174.778 174.700 0.294 0.000 0.977 229 T CA -0.698 61.470 62.100 0.112 0.000 1.126 229 T CB 0.211 69.132 68.868 0.088 0.000 0.916 229 T HN 0.380 nan 8.240 nan 0.000 0.529 230 K N 3.753 124.391 120.400 0.396 0.000 2.220 230 K HA 0.213 4.534 4.320 0.001 0.000 0.283 230 K C 0.992 177.824 176.600 0.387 0.000 1.098 230 K CA -0.318 56.236 56.287 0.445 0.000 0.928 230 K CB -0.067 32.614 32.500 0.301 0.000 1.214 230 K HN 0.368 nan 8.250 nan 0.000 0.442 231 V N 3.043 123.164 119.914 0.344 0.000 2.407 231 V HA -0.264 3.857 4.120 0.001 0.000 0.248 231 V C 1.955 178.206 176.094 0.261 0.000 1.055 231 V CA 2.378 64.876 62.300 0.331 0.000 1.049 231 V CB -0.621 31.360 31.823 0.264 0.000 0.662 231 V HN 0.918 nan 8.190 nan 0.000 0.455 232 T N -0.416 114.220 114.554 0.137 0.000 2.929 232 T HA -0.099 4.251 4.350 0.001 0.000 0.271 232 T C 1.762 176.469 174.700 0.011 0.000 1.085 232 T CA 1.234 63.372 62.100 0.063 0.000 1.125 232 T CB -0.371 68.483 68.868 -0.023 0.000 0.874 232 T HN 0.523 nan 8.240 nan 0.000 0.494 233 A N 0.019 122.801 122.820 -0.063 0.000 2.208 233 A HA 0.429 4.749 4.320 0.001 0.000 0.209 233 A C 1.285 178.577 177.584 -0.487 0.000 1.161 233 A CA 0.133 51.984 52.037 -0.309 0.000 0.782 233 A CB -0.533 18.169 19.000 -0.496 0.000 0.816 233 A HN 0.514 nan 8.150 nan 0.000 0.477 234 F N -1.706 118.317 119.950 0.121 0.000 2.706 234 F HA 0.256 4.783 4.527 0.000 0.000 0.313 234 F C 1.319 177.305 175.800 0.311 0.000 1.096 234 F CA -0.536 57.596 58.000 0.220 0.000 1.219 234 F CB 0.086 39.180 39.000 0.157 0.000 1.051 234 F HN 0.006 nan 8.300 nan 0.000 0.568 235 L N 0.877 122.294 121.223 0.323 0.000 1.965 235 L HA -0.305 4.036 4.340 0.001 0.000 0.226 235 L C 2.361 179.385 176.870 0.257 0.000 1.083 235 L CA 1.891 56.887 54.840 0.260 0.000 0.790 235 L CB -1.053 41.104 42.059 0.164 0.000 0.898 235 L HN 0.060 nan 8.230 nan 0.000 0.439 236 K N -1.994 118.531 120.400 0.210 0.000 2.173 236 K HA -0.281 4.039 4.320 0.001 0.000 0.207 236 K C 2.040 178.780 176.600 0.234 0.000 1.046 236 K CA 2.012 58.405 56.287 0.177 0.000 0.929 236 K CB -0.465 32.121 32.500 0.144 0.000 0.720 236 K HN 0.449 nan 8.250 nan 0.000 0.453 237 W N 1.267 122.667 121.300 0.166 0.000 2.407 237 W HA -0.087 4.574 4.660 0.001 0.000 0.305 237 W C 1.612 178.209 176.519 0.130 0.000 1.196 237 W CA 1.036 58.493 57.345 0.185 0.000 1.311 237 W CB -0.186 29.498 29.460 0.373 0.000 1.135 237 W HN -0.113 nan 8.180 nan 0.000 0.514 238 I N 0.722 121.571 120.570 0.465 0.000 2.226 238 I HA -0.318 3.852 4.170 0.001 0.000 0.245 238 I C 2.046 178.112 176.117 -0.085 0.000 1.100 238 I CA 2.106 63.511 61.300 0.177 0.000 1.374 238 I CB -0.663 37.532 38.000 0.325 0.000 1.057 238 I HN -0.024 nan 8.210 nan 0.000 0.413 239 D N 0.544 120.942 120.400 -0.002 0.000 2.104 239 D HA -0.183 4.458 4.640 0.001 0.000 0.194 239 D C 2.390 178.598 176.300 -0.152 0.000 0.994 239 D CA 1.387 55.353 54.000 -0.057 0.000 0.830 239 D CB 0.097 40.902 40.800 0.008 0.000 0.959 239 D HN 0.146 nan 8.370 nan 0.000 0.452 240 R N -0.106 120.287 120.500 -0.177 0.000 2.073 240 R HA -0.058 4.282 4.340 0.001 0.000 0.234 240 R C 2.481 178.583 176.300 -0.330 0.000 1.134 240 R CA 1.317 57.284 56.100 -0.222 0.000 0.952 240 R CB -0.369 29.800 30.300 -0.217 0.000 0.850 240 R HN 0.099 nan 8.270 nan 0.000 0.433 241 S N 1.290 116.677 115.700 -0.522 0.000 2.387 241 S HA -0.126 4.345 4.470 0.001 0.000 0.230 241 S C 1.712 176.013 174.600 -0.498 0.000 1.035 241 S CA 1.352 59.218 58.200 -0.556 0.000 1.014 241 S CB -0.112 62.599 63.200 -0.815 0.000 0.836 241 S HN 0.299 nan 8.310 nan 0.000 0.466 242 M N 0.364 119.587 119.600 -0.628 0.000 2.696 242 M HA 0.113 4.594 4.480 0.001 0.000 0.220 242 M C 0.503 176.557 176.300 -0.409 0.000 1.133 242 M CA 0.674 55.355 55.300 -1.032 0.000 1.016 242 M CB -0.149 31.944 32.600 -0.844 0.000 1.740 242 M HN -0.062 nan 8.290 nan 0.000 0.502 243 K N -0.071 120.189 120.400 -0.232 0.000 2.469 243 K HA 0.199 4.519 4.320 0.001 0.000 0.204 243 K C -0.478 176.089 176.600 -0.054 0.000 1.047 243 K CA 0.101 56.333 56.287 -0.092 0.000 1.072 243 K CB 0.549 32.994 32.500 -0.092 0.000 0.863 243 K HN 0.098 nan 8.250 nan 0.000 0.530 244 T N 1.034 115.564 114.554 -0.041 0.000 0.593 244 T HA -0.208 4.142 4.350 0.001 0.000 0.768 244 T C -0.420 174.250 174.700 -0.050 0.000 0.991 244 T CA 0.863 62.961 62.100 -0.003 0.000 4.047 244 T CB -0.391 68.485 68.868 0.014 0.000 2.286 244 T HN 0.516 nan 8.240 nan 0.000 0.395 245 R N 0.000 120.464 120.500 -0.059 0.000 2.786 245 R HA 0.000 4.340 4.340 0.001 0.000 0.208 245 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 245 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535