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 1mq5_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 EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 0.000 176.139 176.117 0.037 0.000 1.063 16 I CA 0.000 61.317 61.300 0.028 0.000 1.566 16 I CB 0.000 38.004 38.000 0.007 0.000 1.214 17 V N 5.065 125.006 119.914 0.046 0.000 2.350 17 V HA 0.811 4.928 4.120 -0.005 0.000 0.276 17 V C 0.899 177.020 176.094 0.045 0.000 1.028 17 V CA 0.778 63.113 62.300 0.058 0.000 0.860 17 V CB 0.592 32.453 31.823 0.063 0.000 0.990 17 V HN 1.208 nan 8.190 nan 0.000 0.453 18 G N 4.131 112.955 108.800 0.041 0.000 2.542 18 G HA2 0.320 4.277 3.960 -0.005 0.000 0.235 18 G HA3 0.320 4.277 3.960 -0.005 0.000 0.235 18 G C 0.581 175.493 174.900 0.020 0.000 1.286 18 G CA -0.295 44.822 45.100 0.029 0.000 0.904 18 G HN 2.288 nan 8.290 nan 0.000 0.577 19 G N -1.308 107.502 108.800 0.016 0.000 2.601 19 G HA2 0.388 4.344 3.960 -0.005 0.000 0.261 19 G HA3 0.388 4.344 3.960 -0.005 0.000 0.261 19 G C 0.075 174.974 174.900 -0.001 0.000 1.289 19 G CA 1.668 46.772 45.100 0.007 0.000 0.920 19 G HN 2.538 nan 8.290 nan 0.000 0.571 20 Q N -0.819 118.973 119.800 -0.014 0.000 2.693 20 Q HA 0.603 4.940 4.340 -0.005 0.000 0.306 20 Q C -0.594 175.380 176.000 -0.044 0.000 0.969 20 Q CA -0.842 54.949 55.803 -0.021 0.000 0.757 20 Q CB 0.945 29.673 28.738 -0.017 0.000 1.494 20 Q HN 0.768 nan 8.270 nan 0.000 0.459 21 E N 0.114 120.286 120.200 -0.047 0.000 2.398 21 E HA 0.207 4.554 4.350 -0.005 0.000 0.263 21 E C -0.604 175.943 176.600 -0.087 0.000 1.046 21 E CA -0.153 56.205 56.400 -0.071 0.000 0.908 21 E CB 0.803 30.471 29.700 -0.053 0.000 0.963 21 E HN 0.390 nan 8.360 nan 0.000 0.431 22 c N 4.296 122.820 118.600 -0.127 0.000 2.482 22 c HA 0.167 4.734 4.570 -0.005 0.000 0.378 22 c C 0.542 174.561 174.090 -0.119 0.000 1.284 22 c CA -0.797 55.447 56.329 -0.142 0.000 1.826 22 c CB -0.603 41.786 42.510 -0.201 0.000 2.473 22 c HN 0.484 nan 8.230 nan 0.000 0.562 23 K N 1.745 122.084 120.400 -0.102 0.000 2.102 23 K HA 0.165 4.481 4.320 -0.005 0.000 0.244 23 K C 0.031 176.570 176.600 -0.103 0.000 1.021 23 K CA -0.447 55.791 56.287 -0.082 0.000 0.913 23 K CB 0.354 32.817 32.500 -0.061 0.000 1.062 23 K HN 0.654 nan 8.250 nan 0.000 0.485 24 D N 0.203 120.554 120.400 -0.082 0.000 2.662 24 D HA 0.019 4.656 4.640 -0.005 0.000 0.237 24 D C 0.986 177.217 176.300 -0.116 0.000 1.154 24 D CA 2.052 56.000 54.000 -0.087 0.000 0.861 24 D CB -0.102 40.663 40.800 -0.059 0.000 1.146 24 D HN 0.662 nan 8.370 nan 0.000 0.518 25 G N 3.484 112.192 108.800 -0.154 0.000 2.184 25 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.264 25 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.264 25 G C 1.000 175.722 174.900 -0.298 0.000 0.975 25 G CA 0.588 45.566 45.100 -0.203 0.000 0.642 25 G HN 0.602 nan 8.290 nan 0.000 0.536 26 E N -1.055 118.969 120.200 -0.294 0.000 2.230 26 E HA 0.094 4.440 4.350 -0.005 0.000 0.192 26 E C 0.848 177.094 176.600 -0.591 0.000 0.987 26 E CA 1.106 57.294 56.400 -0.353 0.000 0.841 26 E CB 0.109 29.678 29.700 -0.218 0.000 0.783 26 E HN 0.534 nan 8.360 nan 0.000 0.481 27 c N 1.790 120.008 118.600 -0.637 0.000 3.276 27 c HA 0.231 4.798 4.570 -0.005 0.000 0.226 27 c C -1.566 171.947 174.090 -0.962 0.000 1.502 27 c CA -1.122 54.682 56.329 -0.874 0.000 1.488 27 c CB 0.073 42.331 42.510 -0.420 0.000 2.014 27 c HN 0.287 nan 8.230 nan 0.000 0.492 28 P HA -0.071 nan 4.420 nan 0.000 0.230 28 P C 0.638 177.661 177.300 -0.462 0.000 1.158 28 P CA 1.132 63.818 63.100 -0.691 0.000 0.769 28 P CB -0.006 31.347 31.700 -0.579 0.000 0.807 29 W N -0.617 120.623 121.300 -0.100 0.000 3.353 29 W HA 0.452 5.109 4.660 -0.006 0.000 0.304 29 W C 0.529 177.035 176.519 -0.022 0.000 1.273 29 W CA -0.806 56.497 57.345 -0.069 0.000 1.773 29 W CB -1.414 28.001 29.460 -0.076 0.000 1.095 29 W HN -0.135 nan 8.180 nan 0.000 0.676 30 Q N 2.617 122.431 119.800 0.024 0.000 2.314 30 Q HA 0.533 4.870 4.340 -0.005 0.000 0.258 30 Q C -0.531 175.532 176.000 0.105 0.000 0.954 30 Q CA 0.156 56.012 55.803 0.088 0.000 0.890 30 Q CB 1.164 29.902 28.738 -0.001 0.000 1.210 30 Q HN 0.237 nan 8.270 nan 0.000 0.410 31 A N 3.813 126.707 122.820 0.125 0.000 2.435 31 A HA 0.754 5.071 4.320 -0.005 0.000 0.304 31 A C -1.920 175.719 177.584 0.092 0.000 1.064 31 A CA -0.721 51.377 52.037 0.103 0.000 0.727 31 A CB 1.407 20.461 19.000 0.090 0.000 1.284 31 A HN 0.683 nan 8.150 nan 0.000 0.415 32 L N 2.051 123.303 121.223 0.049 0.000 2.381 32 L HA 0.588 4.924 4.340 -0.005 0.000 0.274 32 L C -1.154 175.649 176.870 -0.112 0.000 0.988 32 L CA -0.322 54.496 54.840 -0.036 0.000 0.824 32 L CB 1.469 43.469 42.059 -0.098 0.000 1.263 32 L HN 0.635 nan 8.230 nan 0.000 0.410 33 L N 6.454 127.510 121.223 -0.278 0.000 2.319 33 L HA 0.450 4.787 4.340 -0.005 0.000 0.280 33 L C -0.112 176.533 176.870 -0.375 0.000 1.099 33 L CA -0.423 54.199 54.840 -0.364 0.000 0.828 33 L CB 0.623 42.147 42.059 -0.891 0.000 1.150 33 L HN 0.614 nan 8.230 nan 0.000 0.442 34 I N 0.311 120.885 120.570 0.006 0.000 2.474 34 I HA 0.480 4.647 4.170 -0.005 0.000 0.294 34 I C -0.243 176.091 176.117 0.361 0.000 1.005 34 I CA -0.974 60.402 61.300 0.126 0.000 1.113 34 I CB 1.735 39.769 38.000 0.056 0.000 1.289 34 I HN 0.536 nan 8.210 nan 0.000 0.436 35 N N 3.309 122.256 118.700 0.412 0.000 2.366 35 N HA 0.129 4.866 4.740 -0.005 0.000 0.277 35 N C 0.444 176.053 175.510 0.163 0.000 1.275 35 N CA -0.389 52.849 53.050 0.314 0.000 0.964 35 N CB 0.302 38.894 38.487 0.175 0.000 1.167 35 N HN 0.645 nan 8.380 nan 0.000 0.568 36 E N -0.584 119.680 120.200 0.106 0.000 2.171 36 E HA -0.194 4.153 4.350 -0.005 0.000 0.197 36 E C 0.719 177.345 176.600 0.044 0.000 0.997 36 E CA 1.582 58.017 56.400 0.059 0.000 0.810 36 E CB -0.353 29.368 29.700 0.035 0.000 0.738 36 E HN 0.706 nan 8.360 nan 0.000 0.467 37 E N 0.324 120.552 120.200 0.047 0.000 2.494 37 E HA 0.072 4.419 4.350 -0.005 0.000 0.193 37 E C -0.090 176.530 176.600 0.034 0.000 1.074 37 E CA 0.111 56.531 56.400 0.034 0.000 0.867 37 E CB -0.269 29.449 29.700 0.030 0.000 0.924 37 E HN 0.272 nan 8.360 nan 0.000 0.502 38 N N 0.763 119.491 118.700 0.047 0.000 2.782 38 N HA -0.203 4.534 4.740 -0.005 0.000 0.251 38 N C -1.243 174.282 175.510 0.024 0.000 1.101 38 N CA 0.199 53.269 53.050 0.033 0.000 0.764 38 N CB -0.429 38.063 38.487 0.009 0.000 1.122 38 N HN 0.294 nan 8.380 nan 0.000 0.561 39 E N -0.004 120.232 120.200 0.060 0.000 2.191 39 E HA 0.460 4.807 4.350 -0.005 0.000 0.278 39 E C 0.569 177.220 176.600 0.084 0.000 0.972 39 E CA -0.500 55.931 56.400 0.051 0.000 0.804 39 E CB 1.309 31.050 29.700 0.069 0.000 1.110 39 E HN 0.299 nan 8.360 nan 0.000 0.394 40 G N 1.532 110.326 108.800 -0.009 0.000 2.403 40 G HA2 0.270 4.227 3.960 -0.005 0.000 0.259 40 G HA3 0.270 4.227 3.960 -0.005 0.000 0.259 40 G C -0.071 174.854 174.900 0.042 0.000 1.244 40 G CA -0.338 44.720 45.100 -0.070 0.000 0.849 40 G HN 0.637 nan 8.290 nan 0.000 0.532 41 F N -0.752 119.185 119.950 -0.022 0.000 2.834 41 F HA 0.576 5.101 4.527 -0.004 0.000 0.332 41 F C 0.299 176.086 175.800 -0.021 0.000 1.056 41 F CA -1.322 56.669 58.000 -0.015 0.000 1.178 41 F CB 0.152 39.138 39.000 -0.023 0.000 1.037 41 F HN 0.500 nan 8.300 nan 0.000 0.580 42 c N 0.380 118.644 118.600 -0.560 0.000 3.311 42 c HA 0.805 5.372 4.570 -0.005 0.000 0.325 42 c C 0.605 174.511 174.090 -0.308 0.000 1.352 42 c CA -0.416 55.696 56.329 -0.363 0.000 1.308 42 c CB 1.230 43.478 42.510 -0.437 0.000 1.619 42 c HN 0.697 nan 8.230 nan 0.000 0.469 43 G N -0.242 108.470 108.800 -0.147 0.000 2.753 43 G HA2 0.864 4.821 3.960 -0.005 0.000 0.285 43 G HA3 0.864 4.821 3.960 -0.005 0.000 0.285 43 G C -0.403 174.465 174.900 -0.054 0.000 1.344 43 G CA 0.085 45.154 45.100 -0.051 0.000 1.050 43 G HN 1.438 nan 8.290 nan 0.000 0.532 44 G N -2.320 106.496 108.800 0.026 0.000 2.559 44 G HA2 0.548 4.505 3.960 -0.005 0.000 0.291 44 G HA3 0.548 4.505 3.960 -0.005 0.000 0.291 44 G C -1.408 173.560 174.900 0.113 0.000 1.424 44 G CA -0.356 44.776 45.100 0.053 0.000 0.786 44 G HN 0.722 nan 8.290 nan 0.000 0.485 45 T N 0.883 115.517 114.554 0.135 0.000 2.824 45 T HA 0.504 4.851 4.350 -0.005 0.000 0.282 45 T C 0.159 174.960 174.700 0.168 0.000 0.993 45 T CA -0.264 61.939 62.100 0.172 0.000 0.967 45 T CB 1.437 70.397 68.868 0.153 0.000 0.960 45 T HN 0.454 nan 8.240 nan 0.000 0.441 46 I N 3.699 124.381 120.570 0.185 0.000 2.517 46 I HA 0.102 4.269 4.170 -0.005 0.000 0.285 46 I C 1.010 177.223 176.117 0.160 0.000 1.106 46 I CA 0.009 61.410 61.300 0.168 0.000 1.402 46 I CB 0.656 38.748 38.000 0.152 0.000 1.399 46 I HN 0.604 nan 8.210 nan 0.000 0.535 47 L N 5.261 126.595 121.223 0.185 0.000 2.470 47 L HA 0.160 4.497 4.340 -0.005 0.000 0.219 47 L C 0.692 177.678 176.870 0.194 0.000 1.071 47 L CA 0.239 55.180 54.840 0.168 0.000 0.850 47 L CB -0.110 42.058 42.059 0.182 0.000 1.040 47 L HN 0.815 nan 8.230 nan 0.000 0.475 48 S N -2.214 113.653 115.700 0.278 0.000 2.669 48 S HA 0.062 4.529 4.470 -0.005 0.000 0.266 48 S C 0.355 175.188 174.600 0.388 0.000 1.149 48 S CA -0.376 58.048 58.200 0.374 0.000 0.842 48 S CB 0.974 64.385 63.200 0.352 0.000 1.160 48 S HN 0.240 nan 8.310 nan 0.000 0.487 49 E N 0.130 120.492 120.200 0.269 0.000 2.209 49 E HA -0.109 4.238 4.350 -0.005 0.000 0.196 49 E C 0.601 176.978 176.600 -0.372 0.000 0.993 49 E CA 1.389 57.666 56.400 -0.204 0.000 0.819 49 E CB -0.478 28.897 29.700 -0.541 0.000 0.745 49 E HN 0.550 nan 8.360 nan 0.000 0.477 50 F N -0.688 119.236 119.950 -0.044 0.000 2.720 50 F HA 0.283 4.806 4.527 -0.006 0.000 0.301 50 F C -0.011 175.503 175.800 -0.477 0.000 1.103 50 F CA -0.195 57.633 58.000 -0.287 0.000 1.291 50 F CB 0.595 39.334 39.000 -0.436 0.000 1.086 50 F HN -0.139 nan 8.300 nan 0.000 0.592 51 Y N 0.457 120.877 120.300 0.201 0.000 2.446 51 Y HA 0.572 5.119 4.550 -0.006 0.000 0.345 51 Y C -0.183 175.790 175.900 0.122 0.000 0.984 51 Y CA -1.503 56.686 58.100 0.148 0.000 1.058 51 Y CB 1.482 40.021 38.460 0.131 0.000 1.220 51 Y HN -0.358 nan 8.280 nan 0.000 0.455 52 I N 4.114 124.845 120.570 0.269 0.000 2.509 52 I HA 0.293 4.460 4.170 -0.005 0.000 0.293 52 I C -0.926 175.315 176.117 0.207 0.000 1.020 52 I CA -0.956 60.463 61.300 0.198 0.000 1.088 52 I CB 1.699 39.787 38.000 0.147 0.000 1.267 52 I HN 0.438 nan 8.210 nan 0.000 0.430 53 L N 5.547 126.877 121.223 0.178 0.000 2.295 53 L HA 0.721 5.058 4.340 -0.005 0.000 0.285 53 L C -0.018 176.922 176.870 0.116 0.000 1.035 53 L CA 0.720 55.662 54.840 0.169 0.000 0.806 53 L CB 1.521 43.684 42.059 0.174 0.000 1.214 53 L HN 0.801 nan 8.230 nan 0.000 0.426 54 T N 2.989 117.592 114.554 0.083 0.000 2.681 54 T HA 0.813 5.160 4.350 -0.005 0.000 0.296 54 T C -1.366 173.292 174.700 -0.069 0.000 1.157 54 T CA -0.081 62.016 62.100 -0.005 0.000 1.025 54 T CB 1.209 70.047 68.868 -0.050 0.000 1.441 54 T HN 0.864 nan 8.240 nan 0.000 0.504 55 A N 0.593 123.301 122.820 -0.187 0.000 2.309 55 A HA 0.724 5.041 4.320 -0.005 0.000 0.298 55 A C 1.389 178.741 177.584 -0.387 0.000 1.165 55 A CA 0.214 52.074 52.037 -0.296 0.000 0.821 55 A CB 0.417 19.144 19.000 -0.454 0.000 1.102 55 A HN 1.149 nan 8.150 nan 0.000 0.500 56 A N 1.234 123.788 122.820 -0.444 0.000 1.972 56 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 56 A C 1.788 179.006 177.584 -0.610 0.000 1.169 56 A CA 1.754 53.454 52.037 -0.561 0.000 0.635 56 A CB -1.010 17.526 19.000 -0.775 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.446 57 H N -1.906 116.724 119.070 -0.734 0.000 2.521 57 H HA -0.091 4.462 4.556 -0.005 0.000 0.286 57 H C 1.720 177.047 175.328 -0.000 0.000 1.034 57 H CA 1.392 57.213 56.048 -0.378 0.000 1.278 57 H CB -0.536 28.826 29.762 -0.667 0.000 1.386 57 H HN 0.425 nan 8.280 nan 0.000 0.567 58 c N 1.152 119.532 118.600 -0.367 0.000 2.468 58 c HA 0.063 4.630 4.570 -0.005 0.000 0.277 58 c C 2.925 176.966 174.090 -0.082 0.000 1.400 58 c CA 0.015 56.249 56.329 -0.158 0.000 1.770 58 c CB -0.873 41.468 42.510 -0.281 0.000 1.905 58 c HN 0.524 nan 8.230 nan 0.000 0.519 59 L N -0.767 120.327 121.223 -0.214 0.000 2.265 59 L HA -0.137 4.200 4.340 -0.005 0.000 0.215 59 L C 0.756 177.405 176.870 -0.369 0.000 1.117 59 L CA 1.236 55.884 54.840 -0.321 0.000 0.782 59 L CB -0.592 41.234 42.059 -0.387 0.000 0.914 59 L HN 0.415 nan 8.230 nan 0.000 0.441 60 Y N 0.854 121.131 120.300 -0.039 0.000 2.994 60 Y HA 0.392 4.941 4.550 -0.003 0.000 0.393 60 Y C 1.238 177.095 175.900 -0.071 0.000 1.118 60 Y CA -0.943 57.155 58.100 -0.004 0.000 1.906 60 Y CB -1.032 37.467 38.460 0.065 0.000 1.925 60 Y HN 0.020 nan 8.280 nan 0.000 0.446 61 A N 1.054 123.534 122.820 -0.566 0.000 2.615 61 A HA -0.181 4.136 4.320 -0.005 0.000 0.240 61 A C 1.864 179.413 177.584 -0.058 0.000 1.003 61 A CA 0.445 52.219 52.037 -0.438 0.000 0.778 61 A CB 0.207 18.750 19.000 -0.760 0.000 0.907 61 A HN 0.786 nan 8.150 nan 0.000 0.507 62 K N 1.120 121.508 120.400 -0.020 0.000 2.097 62 K HA -0.106 4.211 4.320 -0.005 0.000 0.206 62 K C 0.219 176.867 176.600 0.080 0.000 1.049 62 K CA 1.103 57.408 56.287 0.030 0.000 0.933 62 K CB -0.001 32.504 32.500 0.008 0.000 0.717 62 K HN 0.691 nan 8.250 nan 0.000 0.442 63 R N -0.104 120.459 120.500 0.106 0.000 2.564 63 R HA 0.263 4.600 4.340 -0.005 0.000 0.284 63 R C -1.246 175.177 176.300 0.204 0.000 1.031 63 R CA -0.613 55.529 56.100 0.071 0.000 0.904 63 R CB 1.399 31.703 30.300 0.007 0.000 1.199 63 R HN 0.133 nan 8.270 nan 0.000 0.443 64 F N -1.000 119.004 119.950 0.090 0.000 2.645 64 F HA 0.693 5.216 4.527 -0.006 0.000 0.310 64 F C -0.783 175.076 175.800 0.098 0.000 1.102 64 F CA -1.074 57.023 58.000 0.162 0.000 0.952 64 F CB 1.684 40.902 39.000 0.364 0.000 1.326 64 F HN 0.127 nan 8.300 nan 0.000 0.456 65 K N 0.900 121.420 120.400 0.201 0.000 2.346 65 K HA 0.831 5.148 4.320 -0.005 0.000 0.238 65 K C -1.717 175.004 176.600 0.201 0.000 1.039 65 K CA -1.351 54.993 56.287 0.096 0.000 0.861 65 K CB 2.747 35.277 32.500 0.051 0.000 1.278 65 K HN 0.510 nan 8.250 nan 0.000 0.460 66 V N 1.579 121.582 119.914 0.149 0.000 2.409 66 V HA 0.405 4.522 4.120 -0.005 0.000 0.291 66 V C -0.457 175.709 176.094 0.121 0.000 1.020 66 V CA -0.821 61.563 62.300 0.139 0.000 0.848 66 V CB 1.371 33.282 31.823 0.145 0.000 0.990 66 V HN 0.595 nan 8.190 nan 0.000 0.430 67 R N 3.543 124.086 120.500 0.071 0.000 2.460 67 R HA 0.821 5.158 4.340 -0.005 0.000 0.303 67 R C -0.974 175.371 176.300 0.075 0.000 0.968 67 R CA -0.364 55.774 56.100 0.063 0.000 0.889 67 R CB 1.926 32.222 30.300 -0.006 0.000 1.123 67 R HN 0.692 nan 8.270 nan 0.000 0.455 68 V N 0.329 120.304 119.914 0.101 0.000 3.074 68 V HA 0.783 4.900 4.120 -0.005 0.000 0.314 68 V C 0.571 176.711 176.094 0.076 0.000 1.117 68 V CA -0.012 62.342 62.300 0.090 0.000 1.014 68 V CB 1.582 33.456 31.823 0.085 0.000 1.057 68 V HN 0.943 nan 8.190 nan 0.000 0.438 69 G N 1.047 109.882 108.800 0.057 0.000 2.153 69 G HA2 -0.212 3.744 3.960 -0.005 0.000 0.252 69 G HA3 -0.212 3.744 3.960 -0.005 0.000 0.252 69 G C -0.257 174.671 174.900 0.047 0.000 0.994 69 G CA 0.614 45.735 45.100 0.036 0.000 0.698 69 G HN 1.256 nan 8.290 nan 0.000 0.521 70 D N -1.083 119.373 120.400 0.093 0.000 2.217 70 D HA 0.647 5.284 4.640 -0.005 0.000 0.243 70 D C 1.339 177.813 176.300 0.290 0.000 1.054 70 D CA -0.834 53.246 54.000 0.134 0.000 0.838 70 D CB 0.682 41.519 40.800 0.062 0.000 1.162 70 D HN 0.146 nan 8.370 nan 0.000 0.472 71 R N 2.106 122.732 120.500 0.211 0.000 2.369 71 R HA 0.189 4.526 4.340 -0.005 0.000 0.210 71 R C -0.138 176.320 176.300 0.262 0.000 0.881 71 R CA -0.215 55.993 56.100 0.181 0.000 1.031 71 R CB 0.453 30.766 30.300 0.023 0.000 1.184 71 R HN 0.258 nan 8.270 nan 0.000 0.581 72 N N 0.236 119.067 118.700 0.219 0.000 2.500 72 N HA 0.007 4.744 4.740 -0.005 0.000 0.291 72 N C 0.444 176.010 175.510 0.093 0.000 1.092 72 N CA -0.125 53.028 53.050 0.172 0.000 0.890 72 N CB 1.763 40.302 38.487 0.086 0.000 1.466 72 N HN -0.029 nan 8.380 nan 0.000 0.507 73 T N 0.355 114.940 114.554 0.052 0.000 2.788 73 T HA -0.094 4.253 4.350 -0.005 0.000 0.268 73 T C 0.618 175.303 174.700 -0.025 0.000 1.044 73 T CA 1.211 63.274 62.100 -0.062 0.000 1.139 73 T CB -0.193 68.593 68.868 -0.137 0.000 0.867 73 T HN 0.605 nan 8.240 nan 0.000 0.454 74 E N 1.255 121.458 120.200 0.005 0.000 2.359 74 E HA 0.221 4.568 4.350 -0.005 0.000 0.187 74 E C 0.340 176.945 176.600 0.008 0.000 1.081 74 E CA -0.205 56.198 56.400 0.005 0.000 0.929 74 E CB 0.085 29.793 29.700 0.014 0.000 1.086 74 E HN 0.609 nan 8.360 nan 0.000 0.462 75 Q N 1.368 121.173 119.800 0.009 0.000 2.327 75 Q HA 0.085 4.422 4.340 -0.005 0.000 0.265 75 Q C -1.684 174.320 176.000 0.006 0.000 0.993 75 Q CA -0.776 55.032 55.803 0.009 0.000 0.885 75 Q CB 1.398 30.145 28.738 0.016 0.000 1.379 75 Q HN 0.009 nan 8.270 nan 0.000 0.408 76 E N 2.400 122.601 120.200 0.002 0.000 1.924 76 E HA 0.145 4.492 4.350 -0.005 0.000 0.261 76 E C -0.370 176.231 176.600 0.001 0.000 1.088 76 E CA -0.134 56.265 56.400 -0.001 0.000 0.909 76 E CB 0.728 30.425 29.700 -0.005 0.000 1.112 76 E HN 0.522 nan 8.360 nan 0.000 0.425 77 E N 1.901 122.104 120.200 0.005 0.000 2.472 77 E HA -0.009 4.338 4.350 -0.005 0.000 0.200 77 E C 1.476 178.076 176.600 0.001 0.000 1.046 77 E CA 0.861 57.264 56.400 0.004 0.000 0.871 77 E CB -0.076 29.628 29.700 0.008 0.000 0.806 77 E HN 0.799 nan 8.360 nan 0.000 0.533 78 G N -0.169 108.631 108.800 0.000 0.000 2.336 78 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.233 78 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.233 78 G C 1.182 176.082 174.900 0.001 0.000 1.053 78 G CA 0.062 45.161 45.100 -0.002 0.000 0.625 78 G HN 0.504 nan 8.290 nan 0.000 0.511 79 G N 0.697 109.499 108.800 0.004 0.000 2.744 79 G HA2 0.372 4.329 3.960 -0.005 0.000 0.211 79 G HA3 0.372 4.329 3.960 -0.005 0.000 0.211 79 G C 0.535 175.447 174.900 0.020 0.000 1.143 79 G CA 0.992 46.098 45.100 0.009 0.000 0.788 79 G HN 0.609 nan 8.290 nan 0.000 0.534 80 E N 0.092 120.302 120.200 0.017 0.000 2.398 80 E HA 0.510 4.856 4.350 -0.005 0.000 0.263 80 E C 0.098 176.712 176.600 0.024 0.000 1.046 80 E CA 0.477 56.891 56.400 0.023 0.000 0.908 80 E CB 1.164 30.868 29.700 0.008 0.000 0.963 80 E HN 0.216 nan 8.360 nan 0.000 0.431 81 A N 2.187 125.037 122.820 0.050 0.000 2.437 81 A HA 0.479 4.796 4.320 -0.005 0.000 0.293 81 A C -1.191 176.433 177.584 0.066 0.000 1.038 81 A CA -0.716 51.346 52.037 0.041 0.000 0.708 81 A CB 1.166 20.245 19.000 0.132 0.000 1.251 81 A HN 0.349 nan 8.150 nan 0.000 0.409 82 V N 4.135 124.014 119.914 -0.059 0.000 2.481 82 V HA 0.458 4.575 4.120 -0.005 0.000 0.286 82 V C -0.258 175.708 176.094 -0.213 0.000 1.042 82 V CA -0.297 61.981 62.300 -0.036 0.000 0.928 82 V CB 1.302 33.100 31.823 -0.042 0.000 0.986 82 V HN 0.894 nan 8.190 nan 0.000 0.462 83 H N 2.896 121.959 119.070 -0.011 0.000 2.637 83 H HA 0.462 5.015 4.556 -0.006 0.000 0.363 83 H C -0.756 174.558 175.328 -0.022 0.000 1.131 83 H CA -0.672 55.365 56.048 -0.018 0.000 1.183 83 H CB 2.375 32.127 29.762 -0.017 0.000 1.637 83 H HN 0.655 nan 8.280 nan 0.000 0.531 84 E N 1.490 121.717 120.200 0.046 0.000 2.313 84 E HA 0.258 4.605 4.350 -0.005 0.000 0.272 84 E C -0.388 176.206 176.600 -0.010 0.000 1.038 84 E CA -0.789 55.603 56.400 -0.013 0.000 0.863 84 E CB 1.924 31.601 29.700 -0.040 0.000 1.060 84 E HN 0.167 nan 8.360 nan 0.000 0.402 85 V N 2.889 122.747 119.914 -0.095 0.000 2.432 85 V HA -0.015 4.102 4.120 -0.005 0.000 0.271 85 V C 1.217 177.260 176.094 -0.086 0.000 1.046 85 V CA 0.236 62.477 62.300 -0.097 0.000 0.945 85 V CB 1.062 32.746 31.823 -0.231 0.000 0.992 85 V HN 0.830 nan 8.190 nan 0.000 0.471 86 E N 4.489 124.660 120.200 -0.047 0.000 2.075 86 E HA 0.044 4.390 4.350 -0.005 0.000 0.190 86 E C 0.350 176.922 176.600 -0.046 0.000 0.969 86 E CA 0.723 57.094 56.400 -0.048 0.000 0.815 86 E CB 0.864 30.535 29.700 -0.049 0.000 0.776 86 E HN 0.476 nan 8.360 nan 0.000 0.457 87 V N 1.093 120.988 119.914 -0.030 0.000 2.808 87 V HA 0.393 4.510 4.120 -0.005 0.000 0.308 87 V C -1.303 174.817 176.094 0.043 0.000 1.099 87 V CA -0.841 61.459 62.300 -0.001 0.000 0.920 87 V CB 2.123 33.947 31.823 0.002 0.000 1.014 87 V HN -0.017 nan 8.190 nan 0.000 0.425 88 V N 7.660 127.608 119.914 0.056 0.000 2.370 88 V HA 0.526 4.643 4.120 -0.005 0.000 0.279 88 V C -0.387 175.773 176.094 0.110 0.000 1.029 88 V CA -0.290 62.074 62.300 0.108 0.000 0.870 88 V CB 1.420 33.313 31.823 0.118 0.000 0.984 88 V HN 0.706 nan 8.190 nan 0.000 0.451 89 I N 5.517 126.175 120.570 0.146 0.000 2.388 89 I HA 0.394 4.561 4.170 -0.005 0.000 0.281 89 I C 0.113 176.412 176.117 0.304 0.000 1.046 89 I CA 0.012 61.407 61.300 0.159 0.000 1.187 89 I CB 1.019 39.051 38.000 0.053 0.000 1.351 89 I HN 0.461 nan 8.210 nan 0.000 0.472 90 K N 4.192 124.752 120.400 0.266 0.000 2.110 90 K HA 0.296 4.613 4.320 -0.005 0.000 0.263 90 K C -0.082 176.726 176.600 0.347 0.000 0.975 90 K CA -0.712 55.733 56.287 0.263 0.000 0.895 90 K CB 0.777 33.367 32.500 0.150 0.000 1.060 90 K HN 0.492 nan 8.250 nan 0.000 0.448 91 H N 3.926 123.059 119.070 0.105 0.000 2.975 91 H HA -0.040 4.512 4.556 -0.006 0.000 0.303 91 H C 0.719 176.088 175.328 0.068 0.000 1.023 91 H CA 0.385 56.382 56.048 -0.086 0.000 1.473 91 H CB 0.882 30.304 29.762 -0.566 0.000 1.498 91 H HN 0.758 nan 8.280 nan 0.000 0.549 92 N N 5.327 124.014 118.700 -0.021 0.000 2.289 92 N HA -0.171 4.566 4.740 -0.005 0.000 0.184 92 N C 0.850 176.404 175.510 0.074 0.000 1.016 92 N CA 0.968 54.057 53.050 0.064 0.000 0.872 92 N CB -0.133 38.366 38.487 0.019 0.000 0.973 92 N HN 0.559 nan 8.380 nan 0.000 0.433 93 R N -0.560 119.988 120.500 0.081 0.000 2.319 93 R HA 0.064 4.401 4.340 -0.005 0.000 0.204 93 R C -0.049 176.198 176.300 -0.089 0.000 0.954 93 R CA -0.437 55.507 56.100 -0.261 0.000 1.066 93 R CB -0.679 28.950 30.300 -1.118 0.000 0.991 93 R HN 0.213 nan 8.270 nan 0.000 0.486 94 F N 2.722 122.712 119.950 0.066 0.000 2.608 94 F HA -0.041 4.485 4.527 -0.002 0.000 0.380 94 F C -0.141 175.722 175.800 0.105 0.000 1.083 94 F CA 0.213 58.294 58.000 0.134 0.000 1.266 94 F CB 0.595 39.675 39.000 0.134 0.000 1.076 94 F HN -0.191 nan 8.300 nan 0.000 0.574 95 T N 6.928 120.977 114.554 -0.841 0.000 2.791 95 T HA 0.256 4.602 4.350 -0.005 0.000 0.288 95 T C 0.801 174.858 174.700 -1.071 0.000 0.999 95 T CA -0.856 60.795 62.100 -0.750 0.000 0.952 95 T CB 1.489 70.209 68.868 -0.246 0.000 0.938 95 T HN 0.607 nan 8.240 nan 0.000 0.444 96 K N 1.342 121.197 120.400 -0.909 0.000 2.280 96 K HA -0.124 4.192 4.320 -0.005 0.000 0.202 96 K C 2.027 178.516 176.600 -0.184 0.000 1.047 96 K CA 0.821 56.839 56.287 -0.447 0.000 0.942 96 K CB 0.169 32.486 32.500 -0.304 0.000 0.739 96 K HN 0.529 nan 8.250 nan 0.000 0.457 97 E N 0.598 120.663 120.200 -0.226 0.000 2.158 97 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 97 E C 1.405 177.877 176.600 -0.212 0.000 0.982 97 E CA 1.627 57.917 56.400 -0.184 0.000 0.823 97 E CB 0.164 29.783 29.700 -0.135 0.000 0.766 97 E HN 0.328 nan 8.360 nan 0.000 0.468 98 T N -4.105 110.345 114.554 -0.174 0.000 2.958 98 T HA 0.082 4.429 4.350 -0.005 0.000 0.256 98 T C -0.109 174.535 174.700 -0.093 0.000 0.983 98 T CA 0.057 62.058 62.100 -0.164 0.000 0.924 98 T CB -0.063 68.781 68.868 -0.041 0.000 1.136 98 T HN 0.055 nan 8.240 nan 0.000 0.506 99 Y N 1.129 121.312 120.300 -0.195 0.000 4.569 99 Y HA -0.110 4.435 4.550 -0.008 0.000 0.237 99 Y C 0.200 176.217 175.900 0.196 0.000 1.090 99 Y CA -0.196 57.939 58.100 0.058 0.000 2.052 99 Y CB -2.434 36.001 38.460 -0.042 0.000 1.621 99 Y HN 0.438 nan 8.280 nan 0.000 0.682 100 D N -0.281 120.262 120.400 0.238 0.000 2.341 100 D HA 0.356 4.993 4.640 -0.005 0.000 0.245 100 D C 0.555 177.074 176.300 0.365 0.000 1.106 100 D CA 0.318 54.444 54.000 0.211 0.000 0.905 100 D CB 0.101 41.020 40.800 0.199 0.000 1.202 100 D HN 0.063 nan 8.370 nan 0.000 0.426 101 F N 0.496 120.512 119.950 0.110 0.000 3.074 101 F HA -0.229 4.294 4.527 -0.006 0.000 0.287 101 F C 0.521 176.277 175.800 -0.074 0.000 0.932 101 F CA 0.250 58.152 58.000 -0.163 0.000 0.995 101 F CB -1.396 37.420 39.000 -0.307 0.000 0.966 101 F HN 0.343 nan 8.300 nan 0.000 0.721 102 D N 2.155 122.623 120.400 0.114 0.000 2.671 102 D HA 0.401 5.038 4.640 -0.005 0.000 0.228 102 D C 0.020 176.201 176.300 -0.200 0.000 1.102 102 D CA 0.460 54.468 54.000 0.013 0.000 1.044 102 D CB -0.047 40.830 40.800 0.129 0.000 1.113 102 D HN 0.474 nan 8.370 nan 0.000 0.480 103 I N 0.472 120.850 120.570 -0.320 0.000 2.752 103 I HA 0.663 4.830 4.170 -0.005 0.000 0.295 103 I C -1.859 174.139 176.117 -0.198 0.000 1.219 103 I CA -0.609 60.493 61.300 -0.331 0.000 1.030 103 I CB 1.729 39.333 38.000 -0.661 0.000 1.259 103 I HN 0.176 nan 8.210 nan 0.000 0.423 104 A N 5.933 128.772 122.820 0.033 0.000 2.589 104 A HA 0.769 5.085 4.320 -0.005 0.000 0.296 104 A C -2.037 175.731 177.584 0.306 0.000 1.062 104 A CA -0.475 51.706 52.037 0.240 0.000 0.686 104 A CB 1.850 20.897 19.000 0.078 0.000 1.282 104 A HN 0.426 nan 8.150 nan 0.000 0.404 105 V N 1.815 121.941 119.914 0.354 0.000 2.715 105 V HA 0.602 4.719 4.120 -0.005 0.000 0.310 105 V C -0.620 175.623 176.094 0.248 0.000 1.054 105 V CA -0.479 61.981 62.300 0.267 0.000 0.928 105 V CB 1.706 33.634 31.823 0.175 0.000 1.007 105 V HN 0.734 nan 8.190 nan 0.000 0.437 106 L N 4.410 125.789 121.223 0.261 0.000 2.333 106 L HA 0.641 4.978 4.340 -0.005 0.000 0.280 106 L C -0.084 176.879 176.870 0.154 0.000 1.004 106 L CA -0.504 54.461 54.840 0.208 0.000 0.820 106 L CB 1.651 43.836 42.059 0.209 0.000 1.247 106 L HN 0.570 nan 8.230 nan 0.000 0.416 107 R N 3.803 124.330 120.500 0.045 0.000 2.265 107 R HA 0.596 4.932 4.340 -0.005 0.000 0.319 107 R C -0.977 175.258 176.300 -0.108 0.000 1.006 107 R CA -0.564 55.392 56.100 -0.241 0.000 0.880 107 R CB 0.877 31.015 30.300 -0.269 0.000 1.077 107 R HN 0.613 nan 8.270 nan 0.000 0.454 108 L N 4.763 125.950 121.223 -0.061 0.000 2.395 108 L HA 0.218 4.555 4.340 -0.005 0.000 0.269 108 L C 1.472 178.430 176.870 0.147 0.000 1.133 108 L CA -0.370 54.508 54.840 0.063 0.000 0.812 108 L CB 1.170 43.259 42.059 0.050 0.000 1.125 108 L HN 0.700 nan 8.230 nan 0.000 0.452 109 K N 0.230 120.696 120.400 0.109 0.000 2.097 109 K HA -0.049 4.268 4.320 -0.005 0.000 0.205 109 K C 0.519 177.240 176.600 0.202 0.000 1.050 109 K CA 1.244 57.592 56.287 0.102 0.000 0.938 109 K CB 0.005 32.529 32.500 0.041 0.000 0.718 109 K HN 0.814 nan 8.250 nan 0.000 0.442 110 T N -0.214 114.465 114.554 0.209 0.000 2.887 110 T HA 0.362 4.708 4.350 -0.005 0.000 0.288 110 T C -2.877 171.807 174.700 -0.026 0.000 1.021 110 T CA -2.391 59.805 62.100 0.160 0.000 1.000 110 T CB 2.411 71.327 68.868 0.080 0.000 1.034 110 T HN -0.169 nan 8.240 nan 0.000 0.467 111 P HA 0.350 nan 4.420 nan 0.000 0.275 111 P C -0.408 176.635 177.300 -0.429 0.000 1.228 111 P CA -0.561 62.013 63.100 -0.877 0.000 0.786 111 P CB 0.759 31.808 31.700 -1.084 0.000 0.927 112 I N 1.858 122.094 120.570 -0.557 0.000 2.496 112 I HA 0.097 4.264 4.170 -0.005 0.000 0.285 112 I C 0.804 176.644 176.117 -0.462 0.000 1.080 112 I CA 0.242 61.283 61.300 -0.432 0.000 1.404 112 I CB 0.366 38.167 38.000 -0.331 0.000 1.403 112 I HN 0.209 nan 8.210 nan 0.000 0.539 113 T N 6.671 121.082 114.554 -0.237 0.000 2.733 113 T HA 0.378 4.725 4.350 -0.005 0.000 0.294 113 T C -0.153 174.481 174.700 -0.110 0.000 0.956 113 T CA -0.425 61.516 62.100 -0.264 0.000 0.987 113 T CB 0.011 68.811 68.868 -0.114 0.000 0.920 113 T HN 0.060 nan 8.240 nan 0.000 0.470 114 F N 4.291 124.220 119.950 -0.034 0.000 2.471 114 F HA 0.517 5.041 4.527 -0.006 0.000 0.353 114 F C 1.302 177.090 175.800 -0.020 0.000 1.113 114 F CA -0.947 57.038 58.000 -0.024 0.000 1.262 114 F CB 0.266 39.258 39.000 -0.013 0.000 1.146 114 F HN 0.609 nan 8.300 nan 0.000 0.578 115 R N 1.353 121.962 120.500 0.181 0.000 3.034 115 R HA 0.595 4.932 4.340 -0.005 0.000 0.264 115 R C -1.222 175.097 176.300 0.033 0.000 1.030 115 R CA -1.253 54.896 56.100 0.081 0.000 0.903 115 R CB 0.721 31.052 30.300 0.053 0.000 1.414 115 R HN 0.388 nan 8.270 nan 0.000 0.429 116 M N 2.501 122.103 119.600 0.004 0.000 2.260 116 M HA 0.151 4.627 4.480 -0.005 0.000 0.348 116 M C -0.294 175.979 176.300 -0.046 0.000 1.342 116 M CA 1.017 56.298 55.300 -0.031 0.000 1.040 116 M CB -0.329 32.255 32.600 -0.028 0.000 1.810 116 M HN 0.732 nan 8.290 nan 0.000 0.453 117 N N 1.753 120.394 118.700 -0.099 0.000 2.909 117 N HA -0.144 4.593 4.740 -0.005 0.000 0.242 117 N C -1.243 174.206 175.510 -0.101 0.000 0.975 117 N CA 1.059 54.032 53.050 -0.128 0.000 0.921 117 N CB -1.400 37.037 38.487 -0.085 0.000 1.112 117 N HN 0.492 nan 8.380 nan 0.000 0.581 118 V N -0.022 119.859 119.914 -0.054 0.000 2.443 118 V HA 0.798 4.915 4.120 -0.005 0.000 0.272 118 V C -0.104 175.992 176.094 0.003 0.000 1.002 118 V CA -0.226 62.087 62.300 0.021 0.000 0.840 118 V CB 1.495 33.387 31.823 0.116 0.000 1.042 118 V HN 0.372 nan 8.190 nan 0.000 0.446 119 A N 6.353 129.080 122.820 -0.156 0.000 2.572 119 A HA 1.038 5.355 4.320 -0.005 0.000 0.295 119 A C -3.216 174.201 177.584 -0.279 0.000 1.072 119 A CA -1.539 50.254 52.037 -0.408 0.000 0.691 119 A CB 2.643 21.496 19.000 -0.244 0.000 1.291 119 A HN 0.419 nan 8.150 nan 0.000 0.404 120 P HA 0.521 nan 4.420 nan 0.000 0.279 120 P C -0.348 176.982 177.300 0.050 0.000 1.252 120 P CA -0.038 62.978 63.100 -0.140 0.000 0.811 120 P CB 1.639 33.199 31.700 -0.233 0.000 1.035 121 A N 1.655 124.482 122.820 0.012 0.000 2.295 121 A HA 0.465 4.782 4.320 -0.005 0.000 0.318 121 A C 0.047 177.516 177.584 -0.191 0.000 1.134 121 A CA -0.476 51.386 52.037 -0.292 0.000 0.827 121 A CB 0.084 18.751 19.000 -0.555 0.000 1.136 121 A HN 0.626 nan 8.150 nan 0.000 0.493 122 C N 1.512 120.641 119.300 -0.285 0.000 2.536 122 C HA 0.468 4.925 4.460 -0.005 0.000 0.396 122 C C 0.802 175.839 174.990 0.079 0.000 1.279 122 C CA -0.284 58.642 59.018 -0.153 0.000 2.148 122 C CB -0.959 26.535 27.740 -0.410 0.000 2.584 122 C HN 0.733 nan 8.230 nan 0.000 0.579 123 L N 1.827 123.145 121.223 0.158 0.000 2.448 123 L HA 0.470 4.807 4.340 -0.005 0.000 0.258 123 L C 0.363 177.415 176.870 0.304 0.000 1.104 123 L CA -0.287 54.680 54.840 0.212 0.000 0.800 123 L CB 0.622 42.769 42.059 0.147 0.000 1.241 123 L HN 0.661 nan 8.230 nan 0.000 0.472 124 E N 0.007 120.285 120.200 0.129 0.000 2.212 124 E HA 0.246 4.593 4.350 -0.005 0.000 0.268 124 E C 0.014 176.663 176.600 0.081 0.000 0.902 124 E CA -0.638 55.812 56.400 0.084 0.000 0.779 124 E CB 2.576 32.301 29.700 0.041 0.000 1.172 124 E HN 0.399 nan 8.360 nan 0.000 0.409 125 R N 2.268 122.792 120.500 0.041 0.000 2.154 125 R HA -0.255 4.082 4.340 -0.005 0.000 0.236 125 R C 0.905 177.183 176.300 -0.036 0.000 1.121 125 R CA 2.487 58.585 56.100 -0.004 0.000 0.915 125 R CB -0.170 30.124 30.300 -0.011 0.000 0.856 125 R HN 0.570 nan 8.270 nan 0.000 0.431 126 D N -0.553 119.836 120.400 -0.018 0.000 2.126 126 D HA -0.233 4.404 4.640 -0.005 0.000 0.190 126 D C 1.466 177.735 176.300 -0.052 0.000 1.001 126 D CA 1.536 55.514 54.000 -0.038 0.000 0.841 126 D CB -0.721 40.071 40.800 -0.012 0.000 0.949 126 D HN 0.459 nan 8.370 nan 0.000 0.446 127 W N 1.846 123.035 121.300 -0.184 0.000 2.338 127 W HA -0.158 4.499 4.660 -0.005 0.000 0.304 127 W C 2.427 178.758 176.519 -0.313 0.000 1.212 127 W CA 2.450 59.643 57.345 -0.253 0.000 1.264 127 W CB -0.469 28.823 29.460 -0.280 0.000 1.142 127 W HN -0.004 nan 8.180 nan 0.000 0.512 128 A N 0.296 122.934 122.820 -0.303 0.000 1.865 128 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 128 A C 1.848 179.120 177.584 -0.520 0.000 1.191 128 A CA 2.104 53.838 52.037 -0.505 0.000 0.623 128 A CB -1.013 17.858 19.000 -0.216 0.000 0.826 128 A HN 0.479 nan 8.150 nan 0.000 0.444 129 E N -0.017 119.964 120.200 -0.364 0.000 2.077 129 E HA -0.093 4.254 4.350 -0.005 0.000 0.193 129 E C 1.461 177.831 176.600 -0.382 0.000 0.989 129 E CA 1.230 57.420 56.400 -0.351 0.000 0.800 129 E CB -0.158 29.395 29.700 -0.244 0.000 0.746 129 E HN 0.477 nan 8.360 nan 0.000 0.452 130 S N 0.519 115.997 115.700 -0.369 0.000 2.954 130 S HA 0.033 4.500 4.470 -0.005 0.000 0.234 130 S C 0.728 175.060 174.600 -0.446 0.000 0.978 130 S CA 0.117 58.110 58.200 -0.344 0.000 1.045 130 S CB -0.263 62.782 63.200 -0.258 0.000 0.807 130 S HN 0.292 nan 8.310 nan 0.000 0.508 131 M N -0.398 118.808 119.600 -0.658 0.000 2.785 131 M HA -0.274 4.203 4.480 -0.005 0.000 0.151 131 M C 1.203 176.907 176.300 -0.992 0.000 0.687 131 M CA 1.659 56.341 55.300 -1.030 0.000 0.550 131 M CB -2.111 29.972 32.600 -0.861 0.000 2.023 131 M HN 0.574 nan 8.290 nan 0.000 0.337 132 T N -3.401 110.797 114.554 -0.593 0.000 3.085 132 T HA 0.220 4.567 4.350 -0.005 0.000 0.264 132 T C 0.650 175.212 174.700 -0.229 0.000 1.019 132 T CA -0.380 61.488 62.100 -0.387 0.000 0.910 132 T CB 0.390 69.083 68.868 -0.291 0.000 1.059 132 T HN 0.285 nan 8.240 nan 0.000 0.542 133 Q N 1.303 120.989 119.800 -0.191 0.000 2.535 133 Q HA 0.322 4.659 4.340 -0.005 0.000 0.228 133 Q C 0.858 176.937 176.000 0.132 0.000 1.062 133 Q CA -0.100 55.710 55.803 0.012 0.000 0.967 133 Q CB 0.866 29.669 28.738 0.108 0.000 1.273 133 Q HN 0.065 nan 8.270 nan 0.000 0.554 134 K N 0.198 120.670 120.400 0.121 0.000 2.025 134 K HA -0.047 4.269 4.320 -0.005 0.000 0.207 134 K C 0.969 177.676 176.600 0.179 0.000 1.049 134 K CA 1.348 57.711 56.287 0.126 0.000 0.933 134 K CB -0.101 32.438 32.500 0.065 0.000 0.714 134 K HN 0.886 nan 8.250 nan 0.000 0.438 135 T N -3.962 110.671 114.554 0.130 0.000 2.838 135 T HA 0.775 5.122 4.350 -0.005 0.000 0.292 135 T C 0.177 174.811 174.700 -0.111 0.000 1.113 135 T CA -0.700 61.386 62.100 -0.023 0.000 1.008 135 T CB 2.015 70.868 68.868 -0.026 0.000 1.259 135 T HN 0.114 nan 8.240 nan 0.000 0.520 136 G N -0.363 108.258 108.800 -0.298 0.000 2.818 136 G HA2 0.678 4.635 3.960 -0.005 0.000 0.286 136 G HA3 0.678 4.635 3.960 -0.005 0.000 0.286 136 G C -1.564 173.122 174.900 -0.356 0.000 1.364 136 G CA -0.967 43.894 45.100 -0.399 0.000 0.938 136 G HN 0.762 nan 8.290 nan 0.000 0.490 137 I N 0.970 121.290 120.570 -0.416 0.000 2.447 137 I HA 0.417 4.584 4.170 -0.005 0.000 0.287 137 I C -0.418 175.562 176.117 -0.228 0.000 1.023 137 I CA -0.816 60.370 61.300 -0.190 0.000 1.083 137 I CB 1.041 39.052 38.000 0.019 0.000 1.245 137 I HN 0.279 nan 8.210 nan 0.000 0.434 138 V N 6.596 126.454 119.914 -0.094 0.000 2.630 138 V HA 0.843 4.960 4.120 -0.005 0.000 0.305 138 V C -0.110 176.018 176.094 0.057 0.000 1.046 138 V CA -0.022 62.302 62.300 0.041 0.000 0.934 138 V CB 2.055 33.998 31.823 0.200 0.000 1.003 138 V HN 0.985 nan 8.190 nan 0.000 0.451 139 S N 3.684 119.430 115.700 0.077 0.000 2.607 139 S HA 1.031 5.498 4.470 -0.005 0.000 0.273 139 S C -0.409 174.189 174.600 -0.003 0.000 1.148 139 S CA -0.118 58.091 58.200 0.014 0.000 0.833 139 S CB 1.708 64.904 63.200 -0.008 0.000 1.130 139 S HN 2.114 nan 8.310 nan 0.000 0.470 140 G N -0.240 108.498 108.800 -0.104 0.000 2.320 140 G HA2 0.425 4.382 3.960 -0.005 0.000 0.297 140 G HA3 0.425 4.382 3.960 -0.005 0.000 0.297 140 G C -1.209 173.569 174.900 -0.205 0.000 1.344 140 G CA -0.802 44.236 45.100 -0.102 0.000 0.851 140 G HN 0.609 nan 8.290 nan 0.000 0.567 141 F N 1.484 121.434 119.950 -0.000 0.000 2.639 141 F HA 0.405 4.929 4.527 -0.006 0.000 0.302 141 F C 1.877 177.678 175.800 0.002 0.000 1.097 141 F CA 0.191 58.190 58.000 -0.002 0.000 1.294 141 F CB 0.770 39.764 39.000 -0.010 0.000 1.027 141 F HN 0.665 nan 8.300 nan 0.000 0.550 142 G N 1.033 109.922 108.800 0.149 0.000 2.712 142 G HA2 0.166 4.123 3.960 -0.005 0.000 0.258 142 G HA3 0.166 4.123 3.960 -0.005 0.000 0.258 142 G C 0.093 175.030 174.900 0.062 0.000 1.241 142 G CA -0.813 44.345 45.100 0.097 0.000 0.923 142 G HN 0.367 nan 8.290 nan 0.000 0.548 143 R N -1.636 118.881 120.500 0.029 0.000 2.758 143 R HA 0.097 4.434 4.340 -0.005 0.000 0.263 143 R C 0.795 177.085 176.300 -0.017 0.000 1.010 143 R CA 0.687 56.773 56.100 -0.022 0.000 1.114 143 R CB -0.243 30.008 30.300 -0.082 0.000 0.985 143 R HN 0.445 nan 8.270 nan 0.000 0.439 144 T N -1.822 112.710 114.554 -0.035 0.000 3.107 144 T HA 0.049 4.396 4.350 -0.005 0.000 0.249 144 T C 0.286 175.070 174.700 0.140 0.000 1.096 144 T CA 0.106 62.237 62.100 0.053 0.000 1.012 144 T CB -0.674 68.256 68.868 0.103 0.000 0.977 144 T HN 0.886 nan 8.240 nan 0.000 0.527 145 H N -1.742 117.344 119.070 0.027 0.000 3.043 145 H HA 0.339 4.892 4.556 -0.005 0.000 0.317 145 H C 0.229 175.572 175.328 0.025 0.000 1.321 145 H CA -0.597 55.465 56.048 0.022 0.000 1.243 145 H CB 0.705 30.478 29.762 0.018 0.000 1.924 145 H HN -0.010 nan 8.280 nan 0.000 0.527 146 E N 0.598 120.859 120.200 0.103 0.000 2.136 146 E HA -0.200 4.147 4.350 -0.005 0.000 0.208 146 E C 0.142 176.736 176.600 -0.011 0.000 1.035 146 E CA 1.708 58.133 56.400 0.042 0.000 0.838 146 E CB 0.238 29.983 29.700 0.075 0.000 0.748 146 E HN 0.341 nan 8.360 nan 0.000 0.459 150 R N 0.111 120.514 120.500 -0.163 0.000 2.828 150 R HA 0.497 4.834 4.340 -0.005 0.000 0.264 150 R C -0.243 176.042 176.300 -0.026 0.000 1.022 150 R CA -0.887 55.179 56.100 -0.057 0.000 1.021 150 R CB 0.940 31.235 30.300 -0.009 0.000 1.163 150 R HN 0.600 nan 8.270 nan 0.000 0.494 151 Q N 0.950 120.758 119.800 0.013 0.000 2.369 151 Q HA 0.018 4.355 4.340 -0.005 0.000 0.295 151 Q C 0.128 176.171 176.000 0.072 0.000 1.075 151 Q CA 0.472 56.306 55.803 0.052 0.000 0.941 151 Q CB 0.203 28.979 28.738 0.064 0.000 1.260 151 Q HN 0.684 nan 8.270 nan 0.000 0.417 152 S N -0.137 115.630 115.700 0.112 0.000 2.601 152 S HA 0.269 4.736 4.470 -0.005 0.000 0.271 152 S C 1.021 175.739 174.600 0.198 0.000 1.305 152 S CA -0.123 58.151 58.200 0.123 0.000 1.022 152 S CB 1.099 64.357 63.200 0.096 0.000 0.940 152 S HN 0.669 nan 8.310 nan 0.000 0.525 153 T N -1.416 113.234 114.554 0.159 0.000 3.065 153 T HA 0.214 4.561 4.350 -0.005 0.000 0.252 153 T C 0.516 175.384 174.700 0.280 0.000 1.099 153 T CA -0.142 62.061 62.100 0.171 0.000 1.063 153 T CB -0.125 68.796 68.868 0.088 0.000 0.948 153 T HN 0.417 nan 8.240 nan 0.000 0.506 154 R N 1.371 121.997 120.500 0.209 0.000 2.393 154 R HA 0.514 4.851 4.340 -0.005 0.000 0.310 154 R C -0.694 175.541 176.300 -0.109 0.000 0.968 154 R CA -1.187 54.978 56.100 0.108 0.000 0.867 154 R CB 1.516 31.833 30.300 0.029 0.000 1.124 154 R HN 0.263 nan 8.270 nan 0.000 0.450 155 L N 2.847 123.811 121.223 -0.432 0.000 2.410 155 L HA 0.200 4.537 4.340 -0.005 0.000 0.273 155 L C -0.354 176.266 176.870 -0.417 0.000 1.152 155 L CA 0.818 55.093 54.840 -0.942 0.000 0.855 155 L CB 0.294 41.742 42.059 -1.018 0.000 1.129 155 L HN 0.437 nan 8.230 nan 0.000 0.463 156 K N 5.979 126.176 120.400 -0.339 0.000 2.385 156 K HA 0.689 5.006 4.320 -0.005 0.000 0.248 156 K C -1.010 175.512 176.600 -0.130 0.000 0.955 156 K CA -0.777 55.406 56.287 -0.174 0.000 0.816 156 K CB 2.157 34.597 32.500 -0.100 0.000 1.250 156 K HN 0.736 nan 8.250 nan 0.000 0.434 157 M N 0.850 120.401 119.600 -0.082 0.000 2.535 157 M HA 0.687 5.164 4.480 -0.005 0.000 0.314 157 M C -1.454 174.835 176.300 -0.018 0.000 1.153 157 M CA -1.190 54.083 55.300 -0.044 0.000 0.924 157 M CB 1.859 34.433 32.600 -0.043 0.000 1.710 157 M HN 0.484 nan 8.290 nan 0.000 0.451 158 L N 1.169 122.391 121.223 -0.001 0.000 2.493 158 L HA 0.521 4.858 4.340 -0.005 0.000 0.265 158 L C -1.248 175.622 176.870 0.000 0.000 0.954 158 L CA -0.099 54.746 54.840 0.009 0.000 0.844 158 L CB 2.445 44.519 42.059 0.025 0.000 1.302 158 L HN 0.959 nan 8.230 nan 0.000 0.405 159 E N 3.795 123.996 120.200 0.002 0.000 2.180 159 E HA 0.513 4.860 4.350 -0.005 0.000 0.283 159 E C -1.133 175.459 176.600 -0.013 0.000 1.061 159 E CA -0.597 55.795 56.400 -0.013 0.000 0.861 159 E CB 0.906 30.608 29.700 0.004 0.000 1.056 159 E HN 0.560 nan 8.360 nan 0.000 0.407 160 V N 2.728 122.613 119.914 -0.049 0.000 2.448 160 V HA 0.556 4.673 4.120 -0.005 0.000 0.295 160 V C -2.568 173.478 176.094 -0.081 0.000 1.025 160 V CA -2.820 59.463 62.300 -0.028 0.000 0.859 160 V CB 1.181 33.011 31.823 0.011 0.000 0.988 160 V HN 0.601 nan 8.190 nan 0.000 0.431 161 P HA 0.250 nan 4.420 nan 0.000 0.271 161 P C -0.996 176.284 177.300 -0.034 0.000 1.218 161 P CA 0.103 63.197 63.100 -0.009 0.000 0.780 161 P CB 0.187 31.915 31.700 0.047 0.000 0.901 162 Y N 0.781 121.101 120.300 0.034 0.000 2.425 162 Y HA 0.173 4.719 4.550 -0.006 0.000 0.331 162 Y C 0.713 176.592 175.900 -0.036 0.000 1.157 162 Y CA 0.405 58.516 58.100 0.018 0.000 1.372 162 Y CB 0.302 38.741 38.460 -0.036 0.000 1.253 162 Y HN 0.049 nan 8.280 nan 0.000 0.536 163 V N 3.737 123.704 119.914 0.088 0.000 2.472 163 V HA 0.077 4.194 4.120 -0.005 0.000 0.290 163 V C -0.249 175.789 176.094 -0.095 0.000 1.037 163 V CA -1.254 60.971 62.300 -0.125 0.000 0.908 163 V CB 1.627 33.167 31.823 -0.471 0.000 0.985 163 V HN 0.714 nan 8.190 nan 0.000 0.454 164 D N 2.888 123.221 120.400 -0.112 0.000 2.531 164 D HA -0.046 4.591 4.640 -0.005 0.000 0.239 164 D C 1.362 177.613 176.300 -0.081 0.000 1.144 164 D CA 0.472 54.425 54.000 -0.077 0.000 0.869 164 D CB 0.578 41.342 40.800 -0.060 0.000 1.160 164 D HN 0.519 nan 8.370 nan 0.000 0.484 165 R N 3.629 124.100 120.500 -0.048 0.000 2.096 165 R HA -0.249 4.087 4.340 -0.005 0.000 0.240 165 R C 1.851 178.140 176.300 -0.018 0.000 1.139 165 R CA 1.864 57.948 56.100 -0.026 0.000 0.952 165 R CB -0.195 30.092 30.300 -0.022 0.000 0.854 165 R HN 0.663 nan 8.270 nan 0.000 0.436 166 N N -0.555 118.134 118.700 -0.019 0.000 2.171 166 N HA -0.111 4.626 4.740 -0.005 0.000 0.184 166 N C 1.385 176.899 175.510 0.006 0.000 1.021 166 N CA 1.578 54.627 53.050 -0.003 0.000 0.854 166 N CB 0.033 38.517 38.487 -0.004 0.000 0.994 166 N HN 0.172 nan 8.380 nan 0.000 0.426 167 S N 0.397 116.092 115.700 -0.008 0.000 2.383 167 S HA -0.164 4.303 4.470 -0.005 0.000 0.229 167 S C 2.265 176.890 174.600 0.042 0.000 1.030 167 S CA 1.047 59.257 58.200 0.016 0.000 1.002 167 S CB -0.711 62.481 63.200 -0.015 0.000 0.829 167 S HN 0.559 nan 8.310 nan 0.000 0.467 168 c N 2.165 120.744 118.600 -0.035 0.000 2.453 168 c HA 0.014 4.581 4.570 -0.005 0.000 0.277 168 c C 2.501 176.644 174.090 0.089 0.000 1.262 168 c CA 0.780 57.114 56.329 0.008 0.000 1.718 168 c CB -1.094 41.366 42.510 -0.082 0.000 2.031 168 c HN 0.524 nan 8.230 nan 0.000 0.480 169 K N -0.067 120.368 120.400 0.059 0.000 2.147 169 K HA -0.119 4.198 4.320 -0.005 0.000 0.205 169 K C 1.741 178.388 176.600 0.079 0.000 1.049 169 K CA 1.065 57.397 56.287 0.074 0.000 0.936 169 K CB -0.247 32.284 32.500 0.052 0.000 0.722 169 K HN 0.338 nan 8.250 nan 0.000 0.446 170 L N 0.906 122.172 121.223 0.072 0.000 2.093 170 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 170 L C 2.475 179.397 176.870 0.088 0.000 1.085 170 L CA 1.767 56.648 54.840 0.068 0.000 0.755 170 L CB -0.905 41.190 42.059 0.059 0.000 0.904 170 L HN 0.186 nan 8.230 nan 0.000 0.435 171 S N -2.601 113.180 115.700 0.135 0.000 2.428 171 S HA -0.031 4.436 4.470 -0.005 0.000 0.230 171 S C 1.373 176.055 174.600 0.136 0.000 1.014 171 S CA 0.478 58.767 58.200 0.149 0.000 0.957 171 S CB -0.384 62.974 63.200 0.263 0.000 0.784 171 S HN 0.300 nan 8.310 nan 0.000 0.499 172 S N 0.690 116.486 115.700 0.161 0.000 2.565 172 S HA 0.429 4.896 4.470 -0.005 0.000 0.274 172 S C 0.693 175.376 174.600 0.139 0.000 1.309 172 S CA -0.619 57.708 58.200 0.213 0.000 1.043 172 S CB 0.997 64.372 63.200 0.292 0.000 0.939 172 S HN 0.438 nan 8.310 nan 0.000 0.504 173 S N 3.360 119.133 115.700 0.122 0.000 2.593 173 S HA 0.288 4.755 4.470 -0.005 0.000 0.217 173 S C -0.556 173.673 174.600 -0.618 0.000 0.966 173 S CA 0.050 58.109 58.200 -0.235 0.000 0.914 173 S CB -0.231 62.759 63.200 -0.349 0.000 0.776 173 S HN 0.622 nan 8.310 nan 0.000 0.523 174 F N 0.865 120.881 119.950 0.110 0.000 2.588 174 F HA 0.499 5.020 4.527 -0.009 0.000 0.310 174 F C 0.002 175.888 175.800 0.144 0.000 1.082 174 F CA -1.847 56.174 58.000 0.034 0.000 0.929 174 F CB 1.012 39.898 39.000 -0.190 0.000 1.254 174 F HN -0.073 nan 8.300 nan 0.000 0.455 175 I N 1.611 122.318 120.570 0.228 0.000 2.683 175 I HA 0.188 4.355 4.170 -0.005 0.000 0.286 175 I C -0.535 175.753 176.117 0.286 0.000 1.175 175 I CA 0.007 61.425 61.300 0.197 0.000 1.429 175 I CB 0.258 38.325 38.000 0.112 0.000 1.371 175 I HN 0.256 nan 8.210 nan 0.000 0.569 176 I N 6.843 127.549 120.570 0.227 0.000 2.287 176 I HA 0.162 4.329 4.170 -0.005 0.000 0.290 176 I C 1.093 177.290 176.117 0.132 0.000 1.069 176 I CA -0.101 61.324 61.300 0.207 0.000 1.237 176 I CB 0.159 38.239 38.000 0.134 0.000 1.418 176 I HN 0.823 nan 8.210 nan 0.000 0.481 177 T N 2.811 117.444 114.554 0.131 0.000 2.726 177 T HA 0.135 4.482 4.350 -0.005 0.000 0.294 177 T C 1.229 175.944 174.700 0.024 0.000 1.013 177 T CA -0.370 61.767 62.100 0.062 0.000 0.996 177 T CB 0.601 69.489 68.868 0.034 0.000 1.016 177 T HN 0.611 nan 8.240 nan 0.000 0.529 178 Q N 0.630 120.416 119.800 -0.023 0.000 2.291 178 Q HA -0.062 4.275 4.340 -0.005 0.000 0.206 178 Q C 1.212 177.157 176.000 -0.093 0.000 0.976 178 Q CA 1.220 56.991 55.803 -0.055 0.000 0.875 178 Q CB -0.389 28.305 28.738 -0.074 0.000 0.927 178 Q HN 0.554 nan 8.270 nan 0.000 0.450 179 N N -0.142 118.485 118.700 -0.122 0.000 2.313 179 N HA 0.223 4.959 4.740 -0.005 0.000 0.207 179 N C -0.453 175.104 175.510 0.079 0.000 1.141 179 N CA 0.393 53.379 53.050 -0.108 0.000 0.830 179 N CB 0.399 38.745 38.487 -0.235 0.000 1.008 179 N HN 0.343 nan 8.380 nan 0.000 0.481 180 M N 0.091 119.747 119.600 0.094 0.000 2.619 180 M HA 0.485 4.962 4.480 -0.005 0.000 0.297 180 M C -1.225 175.183 176.300 0.180 0.000 1.229 180 M CA -1.050 54.319 55.300 0.116 0.000 0.860 180 M CB 2.671 35.329 32.600 0.097 0.000 1.741 180 M HN -0.036 nan 8.290 nan 0.000 0.462 181 F N -0.812 119.145 119.950 0.011 0.000 2.645 181 F HA 0.859 5.383 4.527 -0.005 0.000 0.310 181 F C -1.692 174.121 175.800 0.022 0.000 1.102 181 F CA -1.238 56.762 58.000 -0.001 0.000 0.952 181 F CB 0.894 39.890 39.000 -0.007 0.000 1.326 181 F HN 0.581 nan 8.300 nan 0.000 0.456 182 c N 2.164 120.848 118.600 0.140 0.000 2.435 182 c HA 1.024 5.591 4.570 -0.005 0.000 0.333 182 c C 0.091 174.251 174.090 0.116 0.000 1.202 182 c CA -0.243 56.100 56.329 0.023 0.000 1.830 182 c CB 0.451 42.917 42.510 -0.074 0.000 2.326 182 c HN 1.180 nan 8.230 nan 0.000 0.507 183 A N 1.390 124.283 122.820 0.122 0.000 2.604 183 A HA 0.998 5.315 4.320 -0.005 0.000 0.295 183 A C -0.163 177.555 177.584 0.222 0.000 1.067 183 A CA 0.371 52.469 52.037 0.102 0.000 0.683 183 A CB 1.159 20.108 19.000 -0.086 0.000 1.281 183 A HN 2.459 nan 8.150 nan 0.000 0.407 184 G N -0.363 108.548 108.800 0.186 0.000 2.225 184 G HA2 0.362 4.319 3.960 -0.005 0.000 0.203 184 G HA3 0.362 4.319 3.960 -0.005 0.000 0.203 184 G C 1.052 176.113 174.900 0.269 0.000 1.335 184 G CA 0.797 46.036 45.100 0.231 0.000 1.183 184 G HN 2.223 nan 8.290 nan 0.000 0.488 185 T N -0.566 113.964 114.554 -0.040 0.000 2.873 185 T HA -0.306 4.041 4.350 -0.005 0.000 0.258 185 T C 1.296 175.987 174.700 -0.015 0.000 1.024 185 T CA 2.425 64.505 62.100 -0.032 0.000 1.165 185 T CB -0.496 68.365 68.868 -0.012 0.000 0.827 185 T HN 0.782 nan 8.240 nan 0.000 0.495 186 K N 1.599 122.002 120.400 0.004 0.000 2.511 186 K HA -0.037 4.280 4.320 -0.005 0.000 0.280 186 K C 0.426 177.032 176.600 0.010 0.000 1.008 186 K CA 0.053 56.348 56.287 0.013 0.000 1.050 186 K CB 0.243 32.759 32.500 0.026 0.000 0.889 186 K HN 0.169 nan 8.250 nan 0.000 0.484 187 Q N 3.548 123.355 119.800 0.011 0.000 2.800 187 Q HA -0.006 4.331 4.340 -0.005 0.000 0.261 187 Q C -1.185 174.830 176.000 0.025 0.000 1.093 187 Q CA 0.708 56.520 55.803 0.014 0.000 0.943 187 Q CB -0.057 28.689 28.738 0.012 0.000 1.591 187 Q HN 0.385 nan 8.270 nan 0.000 0.429 188 E N 0.209 120.427 120.200 0.030 0.000 2.292 188 E HA 0.516 4.863 4.350 -0.005 0.000 0.272 188 E C -1.297 175.332 176.600 0.049 0.000 0.881 188 E CA -0.753 55.670 56.400 0.039 0.000 0.754 188 E CB 1.785 31.508 29.700 0.039 0.000 1.201 188 E HN 0.126 nan 8.360 nan 0.000 0.425 189 D N 0.339 120.772 120.400 0.055 0.000 2.798 189 D HA 0.363 5.000 4.640 -0.005 0.000 0.265 189 D C -1.439 174.900 176.300 0.065 0.000 1.223 189 D CA -0.330 53.710 54.000 0.067 0.000 0.743 189 D CB 1.251 42.076 40.800 0.042 0.000 1.276 189 D HN 0.457 nan 8.370 nan 0.000 0.421 190 A N 0.035 122.900 122.820 0.074 0.000 2.267 190 A HA 0.730 5.047 4.320 -0.005 0.000 0.271 190 A C 0.282 177.883 177.584 0.028 0.000 1.131 190 A CA 0.144 52.217 52.037 0.059 0.000 0.818 190 A CB 0.472 19.506 19.000 0.056 0.000 1.118 190 A HN 0.766 nan 8.150 nan 0.000 0.501 191 c N -2.732 115.885 118.600 0.029 0.000 3.251 191 c HA 0.569 5.136 4.570 -0.005 0.000 0.376 191 c C -0.639 173.478 174.090 0.044 0.000 1.791 191 c CA -0.453 55.893 56.329 0.028 0.000 1.163 191 c CB 0.650 43.175 42.510 0.026 0.000 2.128 191 c HN 1.039 nan 8.230 nan 0.000 0.429 192 Q N 0.279 120.107 119.800 0.047 0.000 2.337 192 Q HA 0.451 4.788 4.340 -0.005 0.000 0.270 192 Q C 0.903 176.949 176.000 0.076 0.000 1.002 192 Q CA 2.263 58.108 55.803 0.071 0.000 0.888 192 Q CB 0.558 29.330 28.738 0.057 0.000 1.222 192 Q HN 1.686 nan 8.270 nan 0.000 0.400 193 G N 3.472 112.332 108.800 0.101 0.000 2.254 193 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.225 193 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.225 193 G C 0.488 175.436 174.900 0.081 0.000 1.003 193 G CA 0.207 45.364 45.100 0.095 0.000 0.622 193 G HN 0.675 nan 8.290 nan 0.000 0.507 194 D N 1.254 121.700 120.400 0.077 0.000 2.350 194 D HA 0.216 4.853 4.640 -0.005 0.000 0.213 194 D C 1.297 177.630 176.300 0.055 0.000 1.031 194 D CA 0.696 54.737 54.000 0.068 0.000 0.861 194 D CB 0.180 41.018 40.800 0.063 0.000 0.926 194 D HN 0.384 nan 8.370 nan 0.000 0.520 195 S N -0.393 115.346 115.700 0.064 0.000 2.558 195 S HA 0.289 4.756 4.470 -0.005 0.000 0.291 195 S C 1.613 176.173 174.600 -0.067 0.000 1.306 195 S CA 0.698 58.927 58.200 0.049 0.000 1.056 195 S CB 0.979 64.285 63.200 0.177 0.000 0.836 195 S HN 0.455 nan 8.310 nan 0.000 0.504 196 G N 1.959 110.702 108.800 -0.094 0.000 2.234 196 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.260 196 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.260 196 G C 0.493 175.389 174.900 -0.006 0.000 0.987 196 G CA 0.063 45.097 45.100 -0.109 0.000 0.625 196 G HN 1.154 nan 8.290 nan 0.000 0.532 197 G N 0.550 109.372 108.800 0.037 0.000 2.684 197 G HA2 0.514 4.471 3.960 -0.005 0.000 0.255 197 G HA3 0.514 4.471 3.960 -0.005 0.000 0.255 197 G C -2.127 172.865 174.900 0.153 0.000 1.219 197 G CA -0.188 44.968 45.100 0.094 0.000 0.901 197 G HN 0.334 nan 8.290 nan 0.000 0.548 198 P HA 0.167 nan 4.420 nan 0.000 0.280 198 P C -0.726 176.704 177.300 0.217 0.000 1.244 198 P CA -0.095 63.122 63.100 0.196 0.000 0.784 198 P CB 0.977 32.810 31.700 0.222 0.000 0.913 199 H N 3.282 122.430 119.070 0.129 0.000 2.727 199 H HA 0.482 5.035 4.556 -0.005 0.000 0.330 199 H C -1.244 174.117 175.328 0.055 0.000 0.986 199 H CA -0.731 55.349 56.048 0.053 0.000 1.251 199 H CB 1.089 30.814 29.762 -0.062 0.000 1.493 199 H HN 0.221 nan 8.280 nan 0.000 0.515 200 V N 2.623 122.405 119.914 -0.220 0.000 3.074 200 V HA 0.715 4.832 4.120 -0.005 0.000 0.314 200 V C -0.446 175.600 176.094 -0.081 0.000 1.117 200 V CA -0.747 61.510 62.300 -0.071 0.000 1.014 200 V CB 1.961 33.694 31.823 -0.150 0.000 1.057 200 V HN 0.725 nan 8.190 nan 0.000 0.438 201 T N 2.514 117.111 114.554 0.072 0.000 2.841 201 T HA 0.515 4.862 4.350 -0.005 0.000 0.285 201 T C -0.412 174.331 174.700 0.072 0.000 0.991 201 T CA -0.445 61.708 62.100 0.088 0.000 0.966 201 T CB 1.346 70.310 68.868 0.160 0.000 0.962 201 T HN 0.964 nan 8.240 nan 0.000 0.438 202 R N 2.748 123.194 120.500 -0.090 0.000 2.340 202 R HA 0.503 4.840 4.340 -0.005 0.000 0.300 202 R C -1.447 174.852 176.300 -0.001 0.000 1.069 202 R CA -0.399 55.476 56.100 -0.374 0.000 0.984 202 R CB 0.368 30.284 30.300 -0.640 0.000 1.003 202 R HN 0.560 nan 8.270 nan 0.000 0.459 203 F N 4.904 124.844 119.950 -0.017 0.000 2.659 203 F HA 0.271 4.795 4.527 -0.005 0.000 0.342 203 F C -0.576 175.295 175.800 0.118 0.000 1.168 203 F CA -0.687 57.378 58.000 0.107 0.000 1.003 203 F CB 0.983 40.138 39.000 0.258 0.000 1.267 203 F HN 0.727 nan 8.300 nan 0.000 0.463 204 K N 5.001 125.102 120.400 -0.498 0.000 3.257 204 K HA -0.265 4.052 4.320 -0.005 0.000 0.270 204 K C -0.348 176.187 176.600 -0.108 0.000 0.984 204 K CA 1.211 57.311 56.287 -0.312 0.000 0.739 204 K CB -1.150 31.167 32.500 -0.306 0.000 1.351 204 K HN 0.904 nan 8.250 nan 0.000 0.463 205 D N -2.255 118.071 120.400 -0.124 0.000 3.077 205 D HA -0.127 4.510 4.640 -0.005 0.000 0.212 205 D C -0.593 175.701 176.300 -0.009 0.000 1.125 205 D CA 2.137 56.107 54.000 -0.050 0.000 0.970 205 D CB -0.669 40.141 40.800 0.017 0.000 1.110 205 D HN 0.469 nan 8.370 nan 0.000 0.419 206 T N -0.037 114.471 114.554 -0.076 0.000 2.841 206 T HA 0.531 4.878 4.350 -0.005 0.000 0.283 206 T C -0.548 173.983 174.700 -0.282 0.000 1.000 206 T CA -0.510 61.541 62.100 -0.082 0.000 0.977 206 T CB 1.102 69.925 68.868 -0.076 0.000 0.979 206 T HN -0.095 nan 8.240 nan 0.000 0.446 207 Y N 1.957 122.061 120.300 -0.327 0.000 2.335 207 Y HA 0.582 5.129 4.550 -0.005 0.000 0.339 207 Y C -0.345 175.186 175.900 -0.614 0.000 0.987 207 Y CA -1.213 56.652 58.100 -0.392 0.000 1.140 207 Y CB 0.598 38.681 38.460 -0.629 0.000 1.173 207 Y HN 0.526 nan 8.280 nan 0.000 0.486 208 F N 1.559 121.472 119.950 -0.062 0.000 2.469 208 F HA 0.508 5.032 4.527 -0.006 0.000 0.332 208 F C -0.181 175.587 175.800 -0.054 0.000 1.103 208 F CA -1.368 56.612 58.000 -0.033 0.000 0.979 208 F CB 1.176 40.227 39.000 0.085 0.000 1.137 208 F HN 0.063 nan 8.300 nan 0.000 0.463 209 V N 2.149 122.136 119.914 0.123 0.000 2.529 209 V HA 0.112 4.229 4.120 -0.005 0.000 0.292 209 V C 0.622 176.838 176.094 0.203 0.000 1.028 209 V CA 0.631 62.998 62.300 0.112 0.000 1.074 209 V CB 0.498 32.388 31.823 0.111 0.000 0.958 209 V HN 1.049 nan 8.190 nan 0.000 0.481 210 T N 0.314 115.030 114.554 0.270 0.000 2.986 210 T HA 0.484 4.831 4.350 -0.005 0.000 0.264 210 T C 0.551 175.487 174.700 0.394 0.000 0.964 210 T CA 0.386 62.657 62.100 0.285 0.000 0.895 210 T CB 0.811 69.867 68.868 0.313 0.000 1.163 210 T HN 1.036 nan 8.240 nan 0.000 0.517 211 G N 0.562 109.634 108.800 0.454 0.000 2.623 211 G HA2 0.646 4.603 3.960 -0.005 0.000 0.290 211 G HA3 0.646 4.603 3.960 -0.005 0.000 0.290 211 G C -2.160 172.950 174.900 0.350 0.000 1.437 211 G CA -0.942 44.414 45.100 0.427 0.000 0.798 211 G HN 0.295 nan 8.290 nan 0.000 0.488 212 I N 0.725 121.472 120.570 0.295 0.000 2.466 212 I HA 0.287 4.454 4.170 -0.005 0.000 0.289 212 I C 0.102 176.334 176.117 0.193 0.000 1.026 212 I CA -1.088 60.343 61.300 0.218 0.000 1.078 212 I CB 2.271 40.343 38.000 0.120 0.000 1.249 212 I HN 0.192 nan 8.210 nan 0.000 0.429 213 V N 5.327 125.347 119.914 0.177 0.000 2.509 213 V HA -0.047 4.070 4.120 -0.005 0.000 0.297 213 V C 0.845 176.897 176.094 -0.070 0.000 1.014 213 V CA 0.785 63.051 62.300 -0.056 0.000 1.127 213 V CB 0.735 32.573 31.823 0.025 0.000 0.925 213 V HN 0.961 nan 8.190 nan 0.000 0.480 214 S N 4.968 120.554 115.700 -0.190 0.000 2.998 214 S HA 0.386 4.853 4.470 -0.005 0.000 0.208 214 S C -0.001 174.776 174.600 0.295 0.000 0.876 214 S CA 0.073 58.338 58.200 0.109 0.000 0.836 214 S CB 0.486 63.746 63.200 0.100 0.000 0.817 214 S HN 0.889 nan 8.310 nan 0.000 0.631 215 W N -0.318 120.945 121.300 -0.063 0.000 2.923 215 W HA 0.625 5.287 4.660 0.003 0.000 0.373 215 W C -0.780 175.650 176.519 -0.148 0.000 1.205 215 W CA -0.589 56.714 57.345 -0.070 0.000 1.180 215 W CB 0.426 29.854 29.460 -0.054 0.000 1.477 215 W HN 0.602 nan 8.180 nan 0.000 0.581 216 G N 0.458 109.376 108.800 0.197 0.000 2.473 216 G HA2 0.319 4.276 3.960 -0.005 0.000 0.298 216 G HA3 0.319 4.276 3.960 -0.005 0.000 0.298 216 G C -1.902 173.100 174.900 0.170 0.000 1.575 216 G CA -0.998 44.110 45.100 0.013 0.000 0.846 216 G HN 0.427 nan 8.290 nan 0.000 0.585 217 E N 0.992 121.303 120.200 0.185 0.000 1.985 217 E HA 0.431 4.778 4.350 -0.005 0.000 0.268 217 E C 1.031 177.678 176.600 0.079 0.000 1.219 217 E CA 0.910 57.404 56.400 0.157 0.000 0.942 217 E CB 0.551 30.395 29.700 0.240 0.000 1.045 217 E HN 1.492 nan 8.360 nan 0.000 0.413 221 A N 1.488 124.312 122.820 0.006 0.000 2.910 221 A HA -0.257 4.060 4.320 -0.005 0.000 0.267 221 A C 1.312 178.884 177.584 -0.020 0.000 1.310 221 A CA 2.145 54.181 52.037 -0.002 0.000 0.934 221 A CB -1.412 17.600 19.000 0.020 0.000 1.057 221 A HN 0.939 nan 8.150 nan 0.000 0.742 222 R N -1.234 119.252 120.500 -0.024 0.000 0.604 222 R HA 0.278 4.615 4.340 -0.005 0.000 0.044 222 R C 2.088 178.346 176.300 -0.070 0.000 0.427 222 R CA 0.619 56.701 56.100 -0.029 0.000 2.173 222 R CB -0.743 29.549 30.300 -0.014 0.000 0.474 222 R HN 1.390 nan 8.270 nan 0.000 0.809 223 G N 1.074 109.767 108.800 -0.177 0.000 2.337 223 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.282 223 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.282 223 G C -0.016 174.695 174.900 -0.315 0.000 1.037 223 G CA 1.377 46.358 45.100 -0.198 0.000 0.677 223 G HN 0.195 nan 8.290 nan 0.000 0.559 224 K N -0.830 119.349 120.400 -0.368 0.000 2.208 224 K HA 0.695 5.012 4.320 -0.005 0.000 0.247 224 K C -0.801 175.472 176.600 -0.546 0.000 0.953 224 K CA -0.757 55.340 56.287 -0.316 0.000 0.837 224 K CB 1.541 33.978 32.500 -0.104 0.000 1.131 224 K HN 0.160 nan 8.250 nan 0.000 0.431 225 Y N -1.336 118.948 120.300 -0.027 0.000 2.602 225 Y HA 0.465 5.012 4.550 -0.006 0.000 0.342 225 Y C 0.909 176.728 175.900 -0.134 0.000 1.029 225 Y CA -1.032 57.040 58.100 -0.048 0.000 1.080 225 Y CB 1.671 40.111 38.460 -0.033 0.000 1.284 225 Y HN 0.683 nan 8.280 nan 0.000 0.485 226 G N 1.962 110.805 108.800 0.072 0.000 2.390 226 G HA2 0.504 4.461 3.960 -0.005 0.000 0.270 226 G HA3 0.504 4.461 3.960 -0.005 0.000 0.270 226 G C -0.880 173.805 174.900 -0.359 0.000 1.211 226 G CA -0.375 44.624 45.100 -0.168 0.000 0.842 226 G HN 0.347 nan 8.290 nan 0.000 0.519 227 I N 1.897 122.016 120.570 -0.751 0.000 2.354 227 I HA 0.361 4.528 4.170 -0.005 0.000 0.292 227 I C -0.870 174.676 176.117 -0.951 0.000 0.989 227 I CA -1.134 59.657 61.300 -0.850 0.000 1.188 227 I CB 1.027 38.181 38.000 -1.410 0.000 1.342 227 I HN 0.355 nan 8.210 nan 0.000 0.457 228 Y N 2.708 122.595 120.300 -0.689 0.000 2.468 228 Y HA 0.391 4.938 4.550 -0.004 0.000 0.342 228 Y C 0.883 176.514 175.900 -0.449 0.000 1.021 228 Y CA -0.862 56.847 58.100 -0.651 0.000 1.079 228 Y CB 1.565 39.316 38.460 -1.182 0.000 1.226 228 Y HN 0.422 nan 8.280 nan 0.000 0.460 229 T N 2.324 116.878 114.554 -0.001 0.000 2.901 229 T HA 0.067 4.414 4.350 -0.005 0.000 0.301 229 T C 0.053 174.951 174.700 0.329 0.000 1.012 229 T CA -0.547 61.646 62.100 0.156 0.000 1.135 229 T CB 0.190 69.141 68.868 0.139 0.000 0.936 229 T HN 0.386 nan 8.240 nan 0.000 0.539 230 K N 3.823 124.467 120.400 0.407 0.000 2.171 230 K HA 0.185 4.502 4.320 -0.005 0.000 0.274 230 K C 1.100 177.898 176.600 0.329 0.000 1.110 230 K CA -0.309 56.232 56.287 0.425 0.000 0.952 230 K CB -0.203 32.423 32.500 0.211 0.000 1.309 230 K HN 0.389 nan 8.250 nan 0.000 0.414 231 V N 2.576 122.708 119.914 0.364 0.000 2.380 231 V HA -0.309 3.808 4.120 -0.005 0.000 0.251 231 V C 2.304 178.532 176.094 0.224 0.000 1.063 231 V CA 2.463 64.970 62.300 0.345 0.000 1.055 231 V CB -0.811 31.186 31.823 0.291 0.000 0.657 231 V HN 0.931 nan 8.190 nan 0.000 0.455 232 T N -1.374 113.231 114.554 0.086 0.000 2.929 232 T HA -0.105 4.242 4.350 -0.005 0.000 0.271 232 T C 1.730 176.396 174.700 -0.056 0.000 1.085 232 T CA 1.313 63.417 62.100 0.007 0.000 1.125 232 T CB -0.365 68.457 68.868 -0.078 0.000 0.874 232 T HN 0.500 nan 8.240 nan 0.000 0.494 233 A N 0.279 122.989 122.820 -0.183 0.000 2.119 233 A HA 0.386 4.703 4.320 -0.005 0.000 0.216 233 A C 1.293 178.548 177.584 -0.549 0.000 1.152 233 A CA 0.265 52.031 52.037 -0.452 0.000 0.708 233 A CB -0.539 18.007 19.000 -0.756 0.000 0.805 233 A HN 0.561 nan 8.150 nan 0.000 0.460 234 F N -0.913 119.111 119.950 0.123 0.000 2.683 234 F HA 0.338 4.861 4.527 -0.005 0.000 0.306 234 F C 1.285 177.266 175.800 0.301 0.000 1.102 234 F CA -0.517 57.621 58.000 0.231 0.000 1.244 234 F CB -0.180 38.937 39.000 0.194 0.000 1.029 234 F HN 0.028 nan 8.300 nan 0.000 0.545 235 L N -0.150 121.254 121.223 0.302 0.000 2.079 235 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 235 L C 2.743 179.745 176.870 0.220 0.000 1.081 235 L CA 1.338 56.321 54.840 0.238 0.000 0.752 235 L CB -0.396 41.751 42.059 0.147 0.000 0.896 235 L HN 0.067 nan 8.230 nan 0.000 0.433 236 K N -0.551 119.982 120.400 0.221 0.000 2.057 236 K HA -0.220 4.097 4.320 -0.005 0.000 0.206 236 K C 1.983 178.717 176.600 0.224 0.000 1.050 236 K CA 1.478 57.873 56.287 0.180 0.000 0.935 236 K CB -0.330 32.270 32.500 0.166 0.000 0.715 236 K HN 0.311 nan 8.250 nan 0.000 0.439 237 W N 1.773 123.181 121.300 0.181 0.000 2.333 237 W HA -0.173 4.484 4.660 -0.004 0.000 0.316 237 W C 1.789 178.385 176.519 0.129 0.000 1.215 237 W CA 1.636 59.100 57.345 0.197 0.000 1.278 237 W CB -0.403 29.285 29.460 0.381 0.000 1.154 237 W HN -0.043 nan 8.180 nan 0.000 0.486 238 I N 0.401 121.179 120.570 0.347 0.000 2.208 238 I HA -0.326 3.841 4.170 -0.005 0.000 0.245 238 I C 2.145 178.187 176.117 -0.125 0.000 1.097 238 I CA 2.093 63.448 61.300 0.092 0.000 1.363 238 I CB -0.743 37.409 38.000 0.253 0.000 1.051 238 I HN 0.017 nan 8.210 nan 0.000 0.413 239 D N 0.851 121.231 120.400 -0.033 0.000 2.092 239 D HA -0.192 4.445 4.640 -0.005 0.000 0.193 239 D C 2.358 178.564 176.300 -0.158 0.000 0.994 239 D CA 1.510 55.466 54.000 -0.073 0.000 0.828 239 D CB 0.049 40.849 40.800 -0.001 0.000 0.963 239 D HN 0.113 nan 8.370 nan 0.000 0.450 240 R N -0.188 120.211 120.500 -0.169 0.000 2.096 240 R HA -0.045 4.292 4.340 -0.005 0.000 0.235 240 R C 2.453 178.561 176.300 -0.319 0.000 1.127 240 R CA 1.298 57.275 56.100 -0.207 0.000 0.968 240 R CB -0.171 30.022 30.300 -0.177 0.000 0.861 240 R HN 0.135 nan 8.270 nan 0.000 0.440 241 S N 0.917 116.317 115.700 -0.500 0.000 2.383 241 S HA -0.058 4.409 4.470 -0.005 0.000 0.227 241 S C 1.740 176.058 174.600 -0.470 0.000 1.026 241 S CA 1.126 58.999 58.200 -0.546 0.000 0.981 241 S CB 0.005 62.711 63.200 -0.823 0.000 0.818 241 S HN 0.280 nan 8.310 nan 0.000 0.472 242 M N 0.271 119.517 119.600 -0.590 0.000 2.618 242 M HA 0.152 4.629 4.480 -0.005 0.000 0.240 242 M C -0.062 176.023 176.300 -0.359 0.000 1.123 242 M CA 0.547 55.297 55.300 -0.916 0.000 1.060 242 M CB 0.009 32.092 32.600 -0.862 0.000 1.535 242 M HN -0.022 nan 8.290 nan 0.000 0.507 243 K N 0.000 120.270 120.400 -0.217 0.000 2.780 243 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 243 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 243 K CB 0.000 32.446 32.500 -0.089 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543