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 2ei7_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 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 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.319 61.300 0.032 0.000 1.566 16 I CB 0.000 38.006 38.000 0.010 0.000 1.214 17 V N 4.789 124.732 119.914 0.049 0.000 2.347 17 V HA 0.822 4.939 4.120 -0.007 0.000 0.280 17 V C 0.865 176.986 176.094 0.046 0.000 1.021 17 V CA 0.802 63.138 62.300 0.059 0.000 0.847 17 V CB 0.715 32.577 31.823 0.066 0.000 0.990 17 V HN 1.228 nan 8.190 nan 0.000 0.444 18 G N 4.139 112.963 108.800 0.041 0.000 2.512 18 G HA2 0.355 4.312 3.960 -0.007 0.000 0.240 18 G HA3 0.355 4.312 3.960 -0.007 0.000 0.240 18 G C 0.510 175.422 174.900 0.020 0.000 1.246 18 G CA -0.258 44.859 45.100 0.029 0.000 0.919 18 G HN 2.408 nan 8.290 nan 0.000 0.577 19 G N -1.964 106.845 108.800 0.016 0.000 2.725 19 G HA2 0.352 4.308 3.960 -0.007 0.000 0.220 19 G HA3 0.352 4.308 3.960 -0.007 0.000 0.220 19 G C -0.342 174.557 174.900 -0.002 0.000 1.357 19 G CA 0.956 46.060 45.100 0.007 0.000 0.866 19 G HN 1.718 nan 8.290 nan 0.000 0.548 20 Q N -0.234 119.559 119.800 -0.012 0.000 2.387 20 Q HA 0.571 4.907 4.340 -0.007 0.000 0.273 20 Q C -0.229 175.746 176.000 -0.042 0.000 1.089 20 Q CA -0.889 54.902 55.803 -0.020 0.000 0.824 20 Q CB 2.048 30.775 28.738 -0.017 0.000 1.367 20 Q HN 0.664 nan 8.270 nan 0.000 0.443 21 E N 0.489 120.662 120.200 -0.045 0.000 2.413 21 E HA 0.009 4.355 4.350 -0.007 0.000 0.263 21 E C -0.682 175.868 176.600 -0.083 0.000 1.015 21 E CA -0.084 56.274 56.400 -0.070 0.000 0.916 21 E CB 0.501 30.169 29.700 -0.054 0.000 0.947 21 E HN 0.454 nan 8.360 nan 0.000 0.440 22 c N 4.860 123.386 118.600 -0.123 0.000 2.627 22 c HA 0.101 4.667 4.570 -0.007 0.000 0.404 22 c C 0.839 174.859 174.090 -0.116 0.000 1.340 22 c CA -0.686 55.561 56.329 -0.137 0.000 1.758 22 c CB -0.769 41.622 42.510 -0.199 0.000 2.501 22 c HN 0.508 nan 8.230 nan 0.000 0.588 23 K N 1.627 121.969 120.400 -0.097 0.000 2.179 23 K HA 0.190 4.506 4.320 -0.007 0.000 0.238 23 K C 0.020 176.564 176.600 -0.094 0.000 1.033 23 K CA -0.516 55.725 56.287 -0.077 0.000 0.926 23 K CB 0.336 32.803 32.500 -0.056 0.000 1.151 23 K HN 0.591 nan 8.250 nan 0.000 0.492 24 D N 0.220 120.576 120.400 -0.073 0.000 2.520 24 D HA 0.068 4.704 4.640 -0.007 0.000 0.243 24 D C 0.928 177.169 176.300 -0.098 0.000 1.160 24 D CA 1.751 55.705 54.000 -0.075 0.000 0.877 24 D CB -0.064 40.706 40.800 -0.050 0.000 1.150 24 D HN 0.669 nan 8.370 nan 0.000 0.494 25 G N 3.549 112.270 108.800 -0.132 0.000 2.159 25 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.256 25 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.256 25 G C 0.966 175.723 174.900 -0.238 0.000 0.977 25 G CA 0.524 45.526 45.100 -0.164 0.000 0.652 25 G HN 0.596 nan 8.290 nan 0.000 0.531 26 E N -1.164 118.884 120.200 -0.254 0.000 2.250 26 E HA 0.122 4.468 4.350 -0.007 0.000 0.192 26 E C 0.798 177.062 176.600 -0.561 0.000 0.986 26 E CA 1.041 57.257 56.400 -0.307 0.000 0.849 26 E CB 0.161 29.743 29.700 -0.197 0.000 0.797 26 E HN 0.515 nan 8.360 nan 0.000 0.482 27 c N 1.619 119.830 118.600 -0.648 0.000 3.290 27 c HA 0.241 4.807 4.570 -0.007 0.000 0.206 27 c C -1.700 171.746 174.090 -1.074 0.000 1.639 27 c CA -1.050 54.699 56.329 -0.968 0.000 1.408 27 c CB 0.141 42.354 42.510 -0.496 0.000 2.197 27 c HN 0.283 nan 8.230 nan 0.000 0.508 28 P HA -0.036 nan 4.420 nan 0.000 0.236 28 P C 0.781 177.817 177.300 -0.441 0.000 1.177 28 P CA 0.965 63.680 63.100 -0.641 0.000 0.773 28 P CB -0.017 31.395 31.700 -0.481 0.000 0.878 29 W N -0.539 120.710 121.300 -0.086 0.000 3.256 29 W HA 0.405 5.061 4.660 -0.007 0.000 0.269 29 W C 0.531 177.046 176.519 -0.008 0.000 1.310 29 W CA -0.693 56.620 57.345 -0.053 0.000 1.673 29 W CB -1.483 27.943 29.460 -0.057 0.000 1.115 29 W HN -0.133 nan 8.180 nan 0.000 0.686 30 Q N 2.484 122.247 119.800 -0.062 0.000 2.297 30 Q HA 0.472 4.808 4.340 -0.007 0.000 0.267 30 Q C -0.260 175.800 176.000 0.100 0.000 1.006 30 Q CA 0.245 56.088 55.803 0.067 0.000 0.896 30 Q CB 0.964 29.696 28.738 -0.009 0.000 1.186 30 Q HN 0.257 nan 8.270 nan 0.000 0.392 31 A N 3.702 126.597 122.820 0.125 0.000 2.350 31 A HA 0.809 5.125 4.320 -0.007 0.000 0.318 31 A C -1.751 175.884 177.584 0.086 0.000 1.132 31 A CA -0.728 51.366 52.037 0.095 0.000 0.811 31 A CB 1.302 20.347 19.000 0.075 0.000 1.313 31 A HN 0.673 nan 8.150 nan 0.000 0.454 32 L N 0.827 122.057 121.223 0.011 0.000 2.409 32 L HA 0.594 4.930 4.340 -0.007 0.000 0.272 32 L C -1.259 175.521 176.870 -0.151 0.000 0.980 32 L CA -0.275 54.508 54.840 -0.095 0.000 0.826 32 L CB 1.487 43.402 42.059 -0.240 0.000 1.268 32 L HN 0.622 nan 8.230 nan 0.000 0.407 33 L N 6.218 127.257 121.223 -0.308 0.000 2.312 33 L HA 0.600 4.936 4.340 -0.007 0.000 0.281 33 L C -0.185 176.444 176.870 -0.401 0.000 1.070 33 L CA -0.646 53.967 54.840 -0.377 0.000 0.805 33 L CB 1.208 42.787 42.059 -0.799 0.000 1.174 33 L HN 0.647 nan 8.230 nan 0.000 0.434 34 I N -0.049 120.529 120.570 0.013 0.000 2.533 34 I HA 0.484 4.650 4.170 -0.007 0.000 0.290 34 I C -0.568 175.785 176.117 0.393 0.000 1.056 34 I CA -0.888 60.514 61.300 0.169 0.000 1.057 34 I CB 1.933 39.966 38.000 0.056 0.000 1.240 34 I HN 0.595 nan 8.210 nan 0.000 0.423 35 N N 3.699 122.650 118.700 0.418 0.000 2.366 35 N HA 0.145 4.881 4.740 -0.007 0.000 0.277 35 N C 0.591 176.184 175.510 0.138 0.000 1.275 35 N CA -0.106 53.100 53.050 0.260 0.000 0.964 35 N CB 0.305 38.830 38.487 0.064 0.000 1.167 35 N HN 0.679 nan 8.380 nan 0.000 0.568 36 E N -1.118 119.129 120.200 0.079 0.000 2.113 36 E HA -0.275 4.071 4.350 -0.007 0.000 0.210 36 E C 1.737 178.358 176.600 0.035 0.000 1.040 36 E CA 3.027 59.452 56.400 0.042 0.000 0.847 36 E CB -1.266 28.445 29.700 0.018 0.000 0.755 36 E HN 0.863 nan 8.360 nan 0.000 0.459 37 E N 0.463 120.683 120.200 0.033 0.000 2.511 37 E HA 0.046 4.392 4.350 -0.007 0.000 0.196 37 E C 0.528 177.146 176.600 0.029 0.000 1.066 37 E CA 0.671 57.086 56.400 0.026 0.000 0.871 37 E CB -1.036 28.676 29.700 0.020 0.000 0.863 37 E HN 0.422 nan 8.360 nan 0.000 0.520 38 N N -1.858 116.868 118.700 0.044 0.000 2.776 38 N HA -0.135 4.601 4.740 -0.007 0.000 0.250 38 N C 0.006 175.529 175.510 0.023 0.000 1.112 38 N CA 1.161 54.231 53.050 0.032 0.000 0.733 38 N CB -1.637 36.855 38.487 0.009 0.000 1.097 38 N HN 0.911 nan 8.380 nan 0.000 0.558 39 E N 0.120 120.353 120.200 0.054 0.000 2.191 39 E HA 0.688 5.035 4.350 -0.007 0.000 0.278 39 E C 0.785 177.441 176.600 0.094 0.000 0.972 39 E CA -0.343 56.085 56.400 0.048 0.000 0.804 39 E CB 0.883 30.617 29.700 0.057 0.000 1.110 39 E HN 0.460 nan 8.360 nan 0.000 0.394 40 G N -0.062 108.740 108.800 0.002 0.000 2.442 40 G HA2 0.447 4.403 3.960 -0.007 0.000 0.249 40 G HA3 0.447 4.403 3.960 -0.007 0.000 0.249 40 G C 0.215 175.166 174.900 0.086 0.000 1.263 40 G CA 0.297 45.364 45.100 -0.054 0.000 0.846 40 G HN 1.161 nan 8.290 nan 0.000 0.555 41 F N -1.411 118.517 119.950 -0.037 0.000 2.856 41 F HA 0.577 5.100 4.527 -0.006 0.000 0.338 41 F C 0.029 175.813 175.800 -0.025 0.000 1.100 41 F CA -1.399 56.589 58.000 -0.021 0.000 1.150 41 F CB 0.069 39.051 39.000 -0.028 0.000 1.101 41 F HN 0.497 nan 8.300 nan 0.000 0.548 42 c N 0.818 119.109 118.600 -0.514 0.000 3.241 42 c HA 0.714 5.280 4.570 -0.007 0.000 0.348 42 c C 0.732 174.652 174.090 -0.284 0.000 1.180 42 c CA -0.679 55.432 56.329 -0.363 0.000 1.273 42 c CB 1.049 43.253 42.510 -0.509 0.000 1.620 42 c HN 0.723 nan 8.230 nan 0.000 0.510 43 G N 0.600 109.336 108.800 -0.105 0.000 2.543 43 G HA2 0.746 4.702 3.960 -0.007 0.000 0.290 43 G HA3 0.746 4.702 3.960 -0.007 0.000 0.290 43 G C -0.076 174.794 174.900 -0.050 0.000 1.310 43 G CA 0.329 45.417 45.100 -0.020 0.000 1.025 43 G HN 1.385 nan 8.290 nan 0.000 0.502 44 G N -2.193 106.624 108.800 0.028 0.000 2.660 44 G HA2 0.552 4.508 3.960 -0.007 0.000 0.290 44 G HA3 0.552 4.508 3.960 -0.007 0.000 0.290 44 G C -1.169 173.802 174.900 0.118 0.000 1.432 44 G CA -0.429 44.700 45.100 0.050 0.000 0.807 44 G HN 0.671 nan 8.290 nan 0.000 0.485 45 T N 0.908 115.546 114.554 0.140 0.000 2.823 45 T HA 0.505 4.851 4.350 -0.007 0.000 0.279 45 T C 0.248 175.054 174.700 0.176 0.000 0.998 45 T CA -0.212 61.999 62.100 0.185 0.000 0.994 45 T CB 1.448 70.418 68.868 0.171 0.000 0.960 45 T HN 0.387 nan 8.240 nan 0.000 0.448 46 I N 3.563 124.252 120.570 0.198 0.000 2.452 46 I HA 0.131 4.297 4.170 -0.007 0.000 0.287 46 I C 0.953 177.172 176.117 0.171 0.000 1.079 46 I CA -0.045 61.362 61.300 0.177 0.000 1.387 46 I CB 0.725 38.825 38.000 0.166 0.000 1.404 46 I HN 0.595 nan 8.210 nan 0.000 0.522 47 L N 5.083 126.420 121.223 0.190 0.000 2.425 47 L HA 0.170 4.506 4.340 -0.007 0.000 0.215 47 L C 0.760 177.748 176.870 0.196 0.000 1.065 47 L CA 0.277 55.221 54.840 0.174 0.000 0.842 47 L CB 0.029 42.196 42.059 0.180 0.000 1.033 47 L HN 0.809 nan 8.230 nan 0.000 0.474 48 S N -1.915 113.952 115.700 0.279 0.000 2.669 48 S HA 0.053 4.519 4.470 -0.007 0.000 0.266 48 S C 0.249 175.071 174.600 0.370 0.000 1.149 48 S CA -0.272 58.145 58.200 0.362 0.000 0.842 48 S CB 0.861 64.272 63.200 0.352 0.000 1.160 48 S HN 0.255 nan 8.310 nan 0.000 0.487 49 E N -0.015 120.356 120.200 0.286 0.000 2.338 49 E HA -0.001 4.346 4.350 -0.007 0.000 0.197 49 E C 0.483 176.897 176.600 -0.310 0.000 1.007 49 E CA 1.021 57.345 56.400 -0.128 0.000 0.849 49 E CB -0.405 29.032 29.700 -0.439 0.000 0.774 49 E HN 0.557 nan 8.360 nan 0.000 0.506 50 F N -0.556 119.388 119.950 -0.010 0.000 2.706 50 F HA 0.313 4.836 4.527 -0.007 0.000 0.308 50 F C -0.310 175.247 175.800 -0.404 0.000 1.095 50 F CA -0.192 57.670 58.000 -0.230 0.000 1.244 50 F CB 0.738 39.531 39.000 -0.345 0.000 1.063 50 F HN -0.134 nan 8.300 nan 0.000 0.582 51 Y N 0.513 120.923 120.300 0.183 0.000 2.386 51 Y HA 0.506 5.052 4.550 -0.007 0.000 0.334 51 Y C -0.499 175.470 175.900 0.115 0.000 1.002 51 Y CA -1.334 56.850 58.100 0.141 0.000 1.068 51 Y CB 1.480 40.017 38.460 0.128 0.000 1.203 51 Y HN -0.348 nan 8.280 nan 0.000 0.443 52 I N 4.646 125.362 120.570 0.245 0.000 2.404 52 I HA 0.296 4.462 4.170 -0.007 0.000 0.293 52 I C -0.688 175.543 176.117 0.190 0.000 0.992 52 I CA -0.993 60.416 61.300 0.183 0.000 1.149 52 I CB 1.535 39.612 38.000 0.129 0.000 1.315 52 I HN 0.454 nan 8.210 nan 0.000 0.446 53 L N 5.933 127.257 121.223 0.168 0.000 2.289 53 L HA 0.663 4.999 4.340 -0.007 0.000 0.285 53 L C 0.068 177.000 176.870 0.103 0.000 1.049 53 L CA 0.677 55.610 54.840 0.155 0.000 0.804 53 L CB 1.496 43.655 42.059 0.166 0.000 1.195 53 L HN 0.767 nan 8.230 nan 0.000 0.428 54 T N 2.947 117.540 114.554 0.065 0.000 2.696 54 T HA 0.811 5.157 4.350 -0.007 0.000 0.291 54 T C -1.150 173.506 174.700 -0.072 0.000 1.095 54 T CA -0.089 61.999 62.100 -0.019 0.000 1.026 54 T CB 1.291 70.110 68.868 -0.082 0.000 1.390 54 T HN 0.842 nan 8.240 nan 0.000 0.513 55 A N 0.574 123.291 122.820 -0.172 0.000 2.316 55 A HA 0.709 5.025 4.320 -0.007 0.000 0.284 55 A C 1.505 178.874 177.584 -0.359 0.000 1.115 55 A CA 0.267 52.154 52.037 -0.250 0.000 0.812 55 A CB 0.181 18.996 19.000 -0.308 0.000 1.064 55 A HN 1.140 nan 8.150 nan 0.000 0.489 56 A N 0.860 123.421 122.820 -0.431 0.000 1.933 56 A HA -0.173 4.143 4.320 -0.007 0.000 0.218 56 A C 1.833 179.051 177.584 -0.610 0.000 1.175 56 A CA 1.861 53.561 52.037 -0.561 0.000 0.628 56 A CB -1.061 17.471 19.000 -0.780 0.000 0.814 56 A HN 1.110 nan 8.150 nan 0.000 0.444 57 H N -1.685 116.926 119.070 -0.766 0.000 2.491 57 H HA -0.099 4.453 4.556 -0.007 0.000 0.290 57 H C 1.798 177.097 175.328 -0.048 0.000 1.050 57 H CA 1.459 57.268 56.048 -0.399 0.000 1.309 57 H CB -0.664 28.693 29.762 -0.675 0.000 1.392 57 H HN 0.417 nan 8.280 nan 0.000 0.554 58 c N 1.143 119.410 118.600 -0.555 0.000 2.432 58 c HA 0.028 4.595 4.570 -0.007 0.000 0.282 58 c C 2.902 176.913 174.090 -0.132 0.000 1.388 58 c CA 0.217 56.367 56.329 -0.299 0.000 1.777 58 c CB -0.959 41.312 42.510 -0.400 0.000 1.882 58 c HN 0.523 nan 8.230 nan 0.000 0.520 59 L N -1.079 119.999 121.223 -0.240 0.000 2.465 59 L HA -0.051 4.285 4.340 -0.007 0.000 0.224 59 L C 0.380 177.058 176.870 -0.319 0.000 1.145 59 L CA 0.888 55.546 54.840 -0.304 0.000 0.834 59 L CB -0.409 41.430 42.059 -0.367 0.000 0.944 59 L HN 0.409 nan 8.230 nan 0.000 0.451 60 Y N 0.639 120.934 120.300 -0.008 0.000 2.832 60 Y HA 0.477 5.026 4.550 -0.001 0.000 0.372 60 Y C 1.110 176.999 175.900 -0.018 0.000 1.238 60 Y CA -1.114 57.002 58.100 0.026 0.000 1.713 60 Y CB -0.781 37.727 38.460 0.078 0.000 1.809 60 Y HN -0.009 nan 8.280 nan 0.000 0.472 61 A N 0.833 123.430 122.820 -0.371 0.000 2.632 61 A HA 0.200 4.516 4.320 -0.007 0.000 0.229 61 A C 1.604 179.182 177.584 -0.010 0.000 1.047 61 A CA 0.967 52.823 52.037 -0.302 0.000 0.754 61 A CB 0.159 18.810 19.000 -0.583 0.000 0.969 61 A HN 0.737 nan 8.150 nan 0.000 0.509 62 K N 1.793 122.200 120.400 0.012 0.000 2.067 62 K HA 0.173 4.489 4.320 -0.007 0.000 0.203 62 K C 1.129 177.773 176.600 0.073 0.000 1.048 62 K CA 1.630 57.944 56.287 0.046 0.000 0.954 62 K CB -0.011 32.499 32.500 0.015 0.000 0.737 62 K HN 0.791 nan 8.250 nan 0.000 0.444 63 R N -0.926 119.619 120.500 0.074 0.000 2.740 63 R HA 0.790 5.126 4.340 -0.007 0.000 0.282 63 R C -1.081 175.324 176.300 0.175 0.000 0.969 63 R CA -0.398 55.721 56.100 0.031 0.000 0.918 63 R CB 0.741 31.032 30.300 -0.015 0.000 1.175 63 R HN 0.764 nan 8.270 nan 0.000 0.464 64 F N -1.672 118.322 119.950 0.072 0.000 2.654 64 F HA 0.768 5.290 4.527 -0.007 0.000 0.308 64 F C -0.691 175.160 175.800 0.084 0.000 1.108 64 F CA -1.251 56.832 58.000 0.139 0.000 0.957 64 F CB 1.503 40.690 39.000 0.312 0.000 1.309 64 F HN 0.352 nan 8.300 nan 0.000 0.446 65 K N 1.043 121.577 120.400 0.224 0.000 2.312 65 K HA 0.874 5.190 4.320 -0.007 0.000 0.236 65 K C -1.679 175.048 176.600 0.211 0.000 1.079 65 K CA -1.395 54.968 56.287 0.126 0.000 0.900 65 K CB 2.618 35.154 32.500 0.061 0.000 1.297 65 K HN 0.484 nan 8.250 nan 0.000 0.498 66 V N 1.305 121.308 119.914 0.148 0.000 2.531 66 V HA 0.400 4.516 4.120 -0.007 0.000 0.301 66 V C -0.694 175.467 176.094 0.111 0.000 1.034 66 V CA -0.838 61.537 62.300 0.126 0.000 0.865 66 V CB 1.609 33.511 31.823 0.132 0.000 0.995 66 V HN 0.594 nan 8.190 nan 0.000 0.424 67 R N 3.381 123.914 120.500 0.055 0.000 2.514 67 R HA 0.836 5.172 4.340 -0.007 0.000 0.301 67 R C -1.033 175.301 176.300 0.057 0.000 0.962 67 R CA -0.377 55.751 56.100 0.047 0.000 0.882 67 R CB 1.971 32.251 30.300 -0.032 0.000 1.143 67 R HN 0.683 nan 8.270 nan 0.000 0.452 68 V N 0.522 120.492 119.914 0.093 0.000 2.960 68 V HA 0.799 4.916 4.120 -0.007 0.000 0.315 68 V C 0.597 176.733 176.094 0.070 0.000 1.087 68 V CA 0.077 62.427 62.300 0.083 0.000 0.982 68 V CB 1.557 33.434 31.823 0.090 0.000 1.039 68 V HN 0.959 nan 8.190 nan 0.000 0.437 69 G N 1.229 110.062 108.800 0.055 0.000 2.148 69 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.254 69 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.254 69 G C -0.186 174.741 174.900 0.046 0.000 0.981 69 G CA 0.517 45.639 45.100 0.037 0.000 0.670 69 G HN 1.244 nan 8.290 nan 0.000 0.528 70 D N -0.654 119.797 120.400 0.084 0.000 2.280 70 D HA 0.578 5.214 4.640 -0.007 0.000 0.236 70 D C 1.424 177.873 176.300 0.248 0.000 1.082 70 D CA -0.780 53.287 54.000 0.111 0.000 0.834 70 D CB 0.551 41.369 40.800 0.030 0.000 1.100 70 D HN 0.215 nan 8.370 nan 0.000 0.486 71 R N 2.385 122.986 120.500 0.168 0.000 2.307 71 R HA 0.150 4.486 4.340 -0.007 0.000 0.200 71 R C 0.053 176.482 176.300 0.216 0.000 0.893 71 R CA -0.130 56.063 56.100 0.156 0.000 1.042 71 R CB 0.387 30.700 30.300 0.022 0.000 1.059 71 R HN 0.256 nan 8.270 nan 0.000 0.530 72 N N 0.402 119.216 118.700 0.190 0.000 2.571 72 N HA -0.004 4.732 4.740 -0.007 0.000 0.286 72 N C 0.066 175.638 175.510 0.103 0.000 1.138 72 N CA -0.120 53.016 53.050 0.144 0.000 0.859 72 N CB 1.691 40.221 38.487 0.072 0.000 1.414 72 N HN -0.040 nan 8.380 nan 0.000 0.529 73 T N -1.175 113.439 114.554 0.099 0.000 3.148 73 T HA 0.027 4.373 4.350 -0.007 0.000 0.253 73 T C 0.998 175.698 174.700 -0.000 0.000 1.134 73 T CA 0.608 62.704 62.100 -0.006 0.000 1.051 73 T CB 0.061 68.872 68.868 -0.096 0.000 0.959 73 T HN 0.251 nan 8.240 nan 0.000 0.525 74 E N 0.466 120.680 120.200 0.024 0.000 2.170 74 E HA 0.248 4.594 4.350 -0.007 0.000 0.191 74 E C 1.335 177.941 176.600 0.010 0.000 0.981 74 E CA 0.990 57.400 56.400 0.017 0.000 0.830 74 E CB -0.222 29.493 29.700 0.025 0.000 0.775 74 E HN 0.990 nan 8.360 nan 0.000 0.470 75 Q N 0.441 120.249 119.800 0.014 0.000 2.309 75 Q HA 0.423 4.759 4.340 -0.007 0.000 0.270 75 Q C -0.597 175.407 176.000 0.006 0.000 1.023 75 Q CA -0.435 55.374 55.803 0.009 0.000 0.758 75 Q CB 0.988 29.733 28.738 0.012 0.000 1.247 75 Q HN 0.145 nan 8.270 nan 0.000 0.455 76 E N 1.909 122.109 120.200 -0.000 0.000 2.059 76 E HA 0.339 4.685 4.350 -0.007 0.000 0.262 76 E C 1.357 177.956 176.600 -0.001 0.000 1.230 76 E CA 0.798 57.196 56.400 -0.003 0.000 0.951 76 E CB 0.355 30.051 29.700 -0.008 0.000 1.038 76 E HN 0.932 nan 8.360 nan 0.000 0.425 77 E N 1.552 121.754 120.200 0.003 0.000 2.051 77 E HA 0.161 4.507 4.350 -0.007 0.000 0.189 77 E C 1.678 178.278 176.600 -0.000 0.000 0.979 77 E CA 1.205 57.606 56.400 0.003 0.000 0.803 77 E CB -0.224 29.480 29.700 0.006 0.000 0.761 77 E HN 0.687 nan 8.360 nan 0.000 0.451 78 G N -1.872 106.927 108.800 -0.001 0.000 4.197 78 G HA2 0.152 4.108 3.960 -0.007 0.000 0.197 78 G HA3 0.152 4.108 3.960 -0.007 0.000 0.197 78 G C 1.503 176.402 174.900 -0.001 0.000 1.033 78 G CA 0.475 45.573 45.100 -0.003 0.000 0.876 78 G HN 1.063 nan 8.290 nan 0.000 0.314 79 G N 0.784 109.586 108.800 0.003 0.000 3.088 79 G HA2 0.432 4.388 3.960 -0.007 0.000 0.212 79 G HA3 0.432 4.388 3.960 -0.007 0.000 0.212 79 G C 0.253 175.162 174.900 0.015 0.000 1.173 79 G CA 0.287 45.392 45.100 0.008 0.000 0.779 79 G HN 0.455 nan 8.290 nan 0.000 0.540 80 E N 0.158 120.364 120.200 0.010 0.000 2.366 80 E HA 0.608 4.954 4.350 -0.007 0.000 0.266 80 E C 0.101 176.705 176.600 0.006 0.000 1.051 80 E CA 0.097 56.506 56.400 0.014 0.000 0.884 80 E CB 1.522 31.222 29.700 0.001 0.000 1.006 80 E HN 0.192 nan 8.360 nan 0.000 0.417 81 A N 1.685 124.520 122.820 0.025 0.000 2.520 81 A HA 0.583 4.899 4.320 -0.007 0.000 0.298 81 A C -1.143 176.433 177.584 -0.014 0.000 1.051 81 A CA -0.779 51.239 52.037 -0.031 0.000 0.690 81 A CB 1.291 20.266 19.000 -0.041 0.000 1.281 81 A HN 0.350 nan 8.150 nan 0.000 0.402 82 V N 3.009 122.849 119.914 -0.122 0.000 2.532 82 V HA 0.493 4.609 4.120 -0.007 0.000 0.295 82 V C -0.306 175.634 176.094 -0.257 0.000 1.041 82 V CA -0.413 61.843 62.300 -0.073 0.000 0.926 82 V CB 1.418 33.207 31.823 -0.057 0.000 0.992 82 V HN 0.889 nan 8.190 nan 0.000 0.457 83 H N 2.331 121.390 119.070 -0.018 0.000 2.679 83 H HA 0.463 5.015 4.556 -0.007 0.000 0.360 83 H C -0.754 174.560 175.328 -0.024 0.000 1.105 83 H CA -0.622 55.410 56.048 -0.027 0.000 1.196 83 H CB 2.402 32.145 29.762 -0.030 0.000 1.636 83 H HN 0.676 nan 8.280 nan 0.000 0.531 84 E N 1.451 121.687 120.200 0.059 0.000 2.318 84 E HA 0.280 4.626 4.350 -0.007 0.000 0.265 84 E C -0.375 176.220 176.600 -0.009 0.000 1.069 84 E CA -0.892 55.507 56.400 -0.002 0.000 0.893 84 E CB 2.066 31.747 29.700 -0.031 0.000 1.076 84 E HN 0.156 nan 8.360 nan 0.000 0.414 85 V N 2.499 122.359 119.914 -0.091 0.000 2.406 85 V HA 0.018 4.135 4.120 -0.007 0.000 0.272 85 V C 1.078 177.115 176.094 -0.095 0.000 1.043 85 V CA 0.163 62.397 62.300 -0.109 0.000 0.915 85 V CB 1.102 32.772 31.823 -0.256 0.000 0.988 85 V HN 0.781 nan 8.190 nan 0.000 0.466 86 E N 3.683 123.851 120.200 -0.054 0.000 2.035 86 E HA 0.061 4.407 4.350 -0.007 0.000 0.191 86 E C 0.043 176.612 176.600 -0.051 0.000 0.966 86 E CA 0.634 57.004 56.400 -0.050 0.000 0.823 86 E CB 0.626 30.302 29.700 -0.041 0.000 0.791 86 E HN 0.532 nan 8.360 nan 0.000 0.459 87 V N 1.816 121.707 119.914 -0.039 0.000 2.547 87 V HA 0.327 4.443 4.120 -0.007 0.000 0.299 87 V C -0.224 175.880 176.094 0.017 0.000 1.040 87 V CA -0.756 61.535 62.300 -0.014 0.000 0.913 87 V CB 1.739 33.559 31.823 -0.004 0.000 0.992 87 V HN 0.048 nan 8.190 nan 0.000 0.449 88 V N 5.015 124.950 119.914 0.034 0.000 2.495 88 V HA 0.561 4.677 4.120 -0.007 0.000 0.298 88 V C -0.441 175.703 176.094 0.084 0.000 1.031 88 V CA -0.396 61.953 62.300 0.082 0.000 0.871 88 V CB 1.751 33.629 31.823 0.092 0.000 0.988 88 V HN 0.715 nan 8.190 nan 0.000 0.432 89 I N 3.632 124.274 120.570 0.119 0.000 2.448 89 I HA 0.346 4.512 4.170 -0.007 0.000 0.281 89 I C -0.237 176.022 176.117 0.238 0.000 1.027 89 I CA -0.461 60.918 61.300 0.131 0.000 1.111 89 I CB 1.807 39.841 38.000 0.057 0.000 1.236 89 I HN 0.494 nan 8.210 nan 0.000 0.452 90 K N 5.534 126.064 120.400 0.218 0.000 2.138 90 K HA 0.325 4.641 4.320 -0.007 0.000 0.263 90 K C -0.335 176.444 176.600 0.299 0.000 0.965 90 K CA -0.517 55.896 56.287 0.209 0.000 0.868 90 K CB 1.190 33.759 32.500 0.116 0.000 1.083 90 K HN 0.566 nan 8.250 nan 0.000 0.443 91 H N 2.146 121.283 119.070 0.112 0.000 2.929 91 H HA 0.002 4.553 4.556 -0.007 0.000 0.317 91 H C 1.494 176.857 175.328 0.059 0.000 1.031 91 H CA 1.458 57.480 56.048 -0.044 0.000 1.466 91 H CB 0.489 29.955 29.762 -0.493 0.000 1.482 91 H HN 0.836 nan 8.280 nan 0.000 0.561 92 N N 4.094 122.870 118.700 0.127 0.000 2.573 92 N HA -0.056 4.680 4.740 -0.007 0.000 0.187 92 N C 0.959 176.544 175.510 0.125 0.000 1.107 92 N CA 0.729 53.858 53.050 0.131 0.000 0.918 92 N CB -0.123 38.394 38.487 0.050 0.000 0.966 92 N HN 0.677 nan 8.380 nan 0.000 0.448 93 R N -1.380 119.217 120.500 0.161 0.000 2.468 93 R HA 0.273 4.609 4.340 -0.007 0.000 0.280 93 R C -0.259 176.041 176.300 -0.000 0.000 0.963 93 R CA -0.656 55.340 56.100 -0.173 0.000 1.083 93 R CB -0.240 29.527 30.300 -0.888 0.000 1.200 93 R HN 0.446 nan 8.270 nan 0.000 0.541 94 F N 2.102 122.094 119.950 0.070 0.000 2.607 94 F HA 0.037 4.562 4.527 -0.002 0.000 0.374 94 F C 0.264 176.120 175.800 0.093 0.000 1.104 94 F CA 0.383 58.454 58.000 0.119 0.000 1.296 94 F CB 0.855 39.919 39.000 0.107 0.000 1.085 94 F HN -0.220 nan 8.300 nan 0.000 0.584 95 T N 4.815 118.807 114.554 -0.937 0.000 2.879 95 T HA 0.481 4.827 4.350 -0.007 0.000 0.290 95 T C 0.562 174.628 174.700 -1.057 0.000 0.993 95 T CA -0.140 61.445 62.100 -0.859 0.000 0.975 95 T CB 1.321 70.012 68.868 -0.294 0.000 0.981 95 T HN 0.963 nan 8.240 nan 0.000 0.439 96 K N 2.357 122.229 120.400 -0.880 0.000 2.147 96 K HA -0.049 4.267 4.320 -0.007 0.000 0.205 96 K C 2.072 178.578 176.600 -0.157 0.000 1.049 96 K CA 2.348 58.388 56.287 -0.412 0.000 0.936 96 K CB -1.044 31.301 32.500 -0.258 0.000 0.722 96 K HN 0.745 nan 8.250 nan 0.000 0.446 97 E N 0.057 120.127 120.200 -0.216 0.000 2.046 97 E HA -0.112 4.234 4.350 -0.007 0.000 0.190 97 E C 2.505 178.979 176.600 -0.210 0.000 0.982 97 E CA 1.629 57.923 56.400 -0.177 0.000 0.800 97 E CB -0.535 29.087 29.700 -0.130 0.000 0.756 97 E HN 1.001 nan 8.360 nan 0.000 0.449 98 T N -3.552 110.905 114.554 -0.162 0.000 3.037 98 T HA 0.004 4.350 4.350 -0.007 0.000 0.251 98 T C 0.450 175.077 174.700 -0.123 0.000 1.079 98 T CA 0.306 62.314 62.100 -0.153 0.000 1.067 98 T CB -0.200 68.641 68.868 -0.044 0.000 0.948 98 T HN 0.182 nan 8.240 nan 0.000 0.496 99 Y N 1.304 121.441 120.300 -0.271 0.000 4.079 99 Y HA -0.137 4.407 4.550 -0.010 0.000 0.223 99 Y C 0.323 176.306 175.900 0.139 0.000 1.155 99 Y CA -0.157 57.934 58.100 -0.014 0.000 1.805 99 Y CB -2.563 35.795 38.460 -0.170 0.000 1.571 99 Y HN 0.419 nan 8.280 nan 0.000 0.654 100 D N -0.480 120.019 120.400 0.166 0.000 2.362 100 D HA 0.295 4.931 4.640 -0.007 0.000 0.242 100 D C 0.542 176.985 176.300 0.239 0.000 1.132 100 D CA 0.323 54.389 54.000 0.110 0.000 0.907 100 D CB 0.106 40.939 40.800 0.055 0.000 1.195 100 D HN 0.060 nan 8.370 nan 0.000 0.429 101 F N 0.112 120.116 119.950 0.090 0.000 3.074 101 F HA -0.238 4.284 4.527 -0.008 0.000 0.287 101 F C 0.401 176.142 175.800 -0.099 0.000 0.932 101 F CA 0.324 58.235 58.000 -0.148 0.000 0.995 101 F CB -1.515 37.275 39.000 -0.350 0.000 0.966 101 F HN 0.316 nan 8.300 nan 0.000 0.721 102 D N 2.077 122.518 120.400 0.068 0.000 2.508 102 D HA 0.522 5.158 4.640 -0.007 0.000 0.224 102 D C -0.090 176.088 176.300 -0.202 0.000 1.171 102 D CA 0.328 54.308 54.000 -0.032 0.000 1.006 102 D CB 0.087 40.946 40.800 0.098 0.000 1.073 102 D HN 0.426 nan 8.370 nan 0.000 0.513 103 I N 1.308 121.705 120.570 -0.289 0.000 2.731 103 I HA 0.574 4.740 4.170 -0.007 0.000 0.289 103 I C -2.010 174.027 176.117 -0.134 0.000 1.399 103 I CA -0.355 60.777 61.300 -0.280 0.000 1.048 103 I CB 1.374 39.013 38.000 -0.602 0.000 1.345 103 I HN 0.267 nan 8.210 nan 0.000 0.425 104 A N 6.196 129.027 122.820 0.018 0.000 2.539 104 A HA 0.854 5.170 4.320 -0.007 0.000 0.296 104 A C -1.840 175.887 177.584 0.238 0.000 1.073 104 A CA -0.576 51.564 52.037 0.171 0.000 0.700 104 A CB 2.059 21.087 19.000 0.048 0.000 1.296 104 A HN 0.432 nan 8.150 nan 0.000 0.405 105 V N 2.154 122.244 119.914 0.294 0.000 2.459 105 V HA 0.469 4.585 4.120 -0.007 0.000 0.295 105 V C -0.474 175.748 176.094 0.214 0.000 1.029 105 V CA -0.324 62.117 62.300 0.234 0.000 0.874 105 V CB 1.317 33.239 31.823 0.165 0.000 0.985 105 V HN 0.701 nan 8.190 nan 0.000 0.438 106 L N 5.142 126.496 121.223 0.218 0.000 2.296 106 L HA 0.639 4.975 4.340 -0.007 0.000 0.286 106 L C 0.095 177.032 176.870 0.111 0.000 1.023 106 L CA -0.508 54.433 54.840 0.168 0.000 0.812 106 L CB 1.416 43.581 42.059 0.176 0.000 1.223 106 L HN 0.580 nan 8.230 nan 0.000 0.421 107 R N 3.639 124.142 120.500 0.006 0.000 2.312 107 R HA 0.617 4.953 4.340 -0.007 0.000 0.311 107 R C -0.873 175.367 176.300 -0.101 0.000 1.004 107 R CA -0.551 55.402 56.100 -0.245 0.000 0.902 107 R CB 0.912 31.012 30.300 -0.334 0.000 1.073 107 R HN 0.604 nan 8.270 nan 0.000 0.457 108 L N 4.315 125.509 121.223 -0.048 0.000 2.421 108 L HA 0.268 4.604 4.340 -0.007 0.000 0.263 108 L C 1.394 178.342 176.870 0.129 0.000 1.122 108 L CA -0.699 54.167 54.840 0.043 0.000 0.804 108 L CB 1.100 43.161 42.059 0.003 0.000 1.150 108 L HN 0.668 nan 8.230 nan 0.000 0.457 109 K N 0.130 120.589 120.400 0.098 0.000 2.062 109 K HA -0.009 4.308 4.320 -0.007 0.000 0.205 109 K C 0.569 177.284 176.600 0.192 0.000 1.051 109 K CA 1.131 57.481 56.287 0.106 0.000 0.941 109 K CB -0.081 32.445 32.500 0.043 0.000 0.719 109 K HN 0.811 nan 8.250 nan 0.000 0.440 110 T N 0.645 115.289 114.554 0.152 0.000 2.856 110 T HA 0.357 4.703 4.350 -0.007 0.000 0.283 110 T C -2.911 171.691 174.700 -0.164 0.000 1.008 110 T CA -2.542 59.604 62.100 0.076 0.000 0.997 110 T CB 2.145 71.048 68.868 0.058 0.000 0.992 110 T HN -0.177 nan 8.240 nan 0.000 0.454 111 P HA 0.277 nan 4.420 nan 0.000 0.271 111 P C -0.123 176.906 177.300 -0.453 0.000 1.216 111 P CA -0.462 62.096 63.100 -0.903 0.000 0.771 111 P CB 0.331 31.470 31.700 -0.934 0.000 0.864 112 I N 2.065 122.295 120.570 -0.566 0.000 2.710 112 I HA -0.018 4.148 4.170 -0.007 0.000 0.286 112 I C 1.031 176.892 176.117 -0.426 0.000 1.181 112 I CA 0.931 61.968 61.300 -0.439 0.000 1.430 112 I CB -0.003 37.798 38.000 -0.332 0.000 1.367 112 I HN 0.234 nan 8.210 nan 0.000 0.577 113 T N 7.173 121.606 114.554 -0.201 0.000 2.727 113 T HA 0.346 4.692 4.350 -0.007 0.000 0.298 113 T C -0.148 174.507 174.700 -0.076 0.000 0.942 113 T CA -0.352 61.616 62.100 -0.220 0.000 0.997 113 T CB -0.139 68.681 68.868 -0.080 0.000 0.917 113 T HN 0.068 nan 8.240 nan 0.000 0.487 114 F N 4.358 124.293 119.950 -0.025 0.000 2.450 114 F HA 0.585 5.108 4.527 -0.007 0.000 0.339 114 F C 1.308 177.101 175.800 -0.011 0.000 1.146 114 F CA -0.934 57.057 58.000 -0.015 0.000 1.267 114 F CB 0.375 39.371 39.000 -0.006 0.000 1.178 114 F HN 0.580 nan 8.300 nan 0.000 0.585 115 R N 1.039 121.658 120.500 0.199 0.000 2.888 115 R HA 0.417 4.753 4.340 -0.007 0.000 0.277 115 R C -1.451 174.876 176.300 0.045 0.000 0.981 115 R CA -1.163 54.993 56.100 0.092 0.000 0.841 115 R CB 0.648 30.987 30.300 0.064 0.000 1.405 115 R HN 0.460 nan 8.270 nan 0.000 0.472 116 M N 2.539 122.148 119.600 0.015 0.000 2.260 116 M HA 0.136 4.612 4.480 -0.007 0.000 0.348 116 M C -0.069 176.211 176.300 -0.033 0.000 1.342 116 M CA 1.171 56.461 55.300 -0.017 0.000 1.040 116 M CB -0.246 32.344 32.600 -0.017 0.000 1.810 116 M HN 0.731 nan 8.290 nan 0.000 0.453 117 N N 1.324 119.976 118.700 -0.081 0.000 2.900 117 N HA -0.152 4.584 4.740 -0.007 0.000 0.240 117 N C -1.183 174.270 175.510 -0.095 0.000 0.953 117 N CA 1.161 54.141 53.050 -0.116 0.000 0.950 117 N CB -1.500 36.939 38.487 -0.080 0.000 1.102 117 N HN 0.475 nan 8.380 nan 0.000 0.593 118 V N 0.041 119.933 119.914 -0.037 0.000 2.380 118 V HA 0.879 4.995 4.120 -0.007 0.000 0.286 118 V C 0.091 176.187 176.094 0.003 0.000 1.015 118 V CA -0.207 62.108 62.300 0.026 0.000 0.834 118 V CB 1.601 33.497 31.823 0.121 0.000 1.009 118 V HN 0.412 nan 8.190 nan 0.000 0.428 119 A N 6.604 129.350 122.820 -0.123 0.000 2.599 119 A HA 0.941 5.257 4.320 -0.007 0.000 0.294 119 A C -3.352 174.091 177.584 -0.235 0.000 1.055 119 A CA -1.147 50.647 52.037 -0.406 0.000 0.683 119 A CB 2.109 20.968 19.000 -0.235 0.000 1.278 119 A HN 0.506 nan 8.150 nan 0.000 0.412 120 P HA 0.578 nan 4.420 nan 0.000 0.279 120 P C -0.258 177.072 177.300 0.051 0.000 1.252 120 P CA -0.127 62.923 63.100 -0.082 0.000 0.811 120 P CB 1.297 32.918 31.700 -0.131 0.000 1.035 121 A N 0.915 123.752 122.820 0.028 0.000 2.282 121 A HA 0.485 4.801 4.320 -0.007 0.000 0.319 121 A C -0.129 177.364 177.584 -0.151 0.000 1.121 121 A CA -0.436 51.461 52.037 -0.233 0.000 0.836 121 A CB 0.116 18.812 19.000 -0.506 0.000 1.146 121 A HN 0.612 nan 8.150 nan 0.000 0.494 122 C N 1.251 120.407 119.300 -0.239 0.000 2.601 122 C HA 0.442 4.898 4.460 -0.007 0.000 0.409 122 C C 1.111 176.166 174.990 0.108 0.000 1.293 122 C CA -0.359 58.586 59.018 -0.122 0.000 2.101 122 C CB -1.066 26.444 27.740 -0.384 0.000 2.639 122 C HN 0.748 nan 8.230 nan 0.000 0.592 123 L N 1.699 123.021 121.223 0.164 0.000 2.682 123 L HA 0.383 4.719 4.340 -0.007 0.000 0.209 123 L C 0.787 177.841 176.870 0.307 0.000 1.195 123 L CA -0.133 54.838 54.840 0.218 0.000 0.869 123 L CB 0.100 42.247 42.059 0.147 0.000 1.599 123 L HN 0.611 nan 8.230 nan 0.000 0.518 124 E N 0.258 120.504 120.200 0.077 0.000 2.204 124 E HA 0.146 4.492 4.350 -0.007 0.000 0.276 124 E C 0.384 177.038 176.600 0.090 0.000 0.974 124 E CA -0.399 56.039 56.400 0.063 0.000 0.815 124 E CB 1.755 31.457 29.700 0.003 0.000 1.119 124 E HN 0.391 nan 8.360 nan 0.000 0.393 125 R N 2.966 123.500 120.500 0.055 0.000 2.082 125 R HA -0.201 4.135 4.340 -0.007 0.000 0.234 125 R C 0.890 177.187 176.300 -0.005 0.000 1.136 125 R CA 2.499 58.613 56.100 0.023 0.000 0.935 125 R CB -0.061 30.248 30.300 0.015 0.000 0.842 125 R HN 0.505 nan 8.270 nan 0.000 0.430 126 D N -0.893 119.513 120.400 0.010 0.000 2.097 126 D HA -0.183 4.453 4.640 -0.007 0.000 0.195 126 D C 1.345 177.632 176.300 -0.022 0.000 0.989 126 D CA 1.222 55.212 54.000 -0.016 0.000 0.827 126 D CB -0.375 40.426 40.800 0.001 0.000 0.966 126 D HN 0.364 nan 8.370 nan 0.000 0.456 127 W N 1.800 122.995 121.300 -0.174 0.000 2.338 127 W HA -0.194 4.462 4.660 -0.007 0.000 0.304 127 W C 2.288 178.628 176.519 -0.297 0.000 1.212 127 W CA 2.373 59.574 57.345 -0.240 0.000 1.264 127 W CB -0.430 28.867 29.460 -0.272 0.000 1.142 127 W HN -0.028 nan 8.180 nan 0.000 0.512 128 A N 0.128 122.819 122.820 -0.215 0.000 1.877 128 A HA -0.244 4.072 4.320 -0.007 0.000 0.216 128 A C 1.854 179.158 177.584 -0.467 0.000 1.186 128 A CA 2.013 53.782 52.037 -0.446 0.000 0.620 128 A CB -0.922 17.981 19.000 -0.161 0.000 0.822 128 A HN 0.482 nan 8.150 nan 0.000 0.443 129 E N 0.249 120.257 120.200 -0.320 0.000 2.106 129 E HA -0.098 4.248 4.350 -0.007 0.000 0.192 129 E C 1.348 177.732 176.600 -0.360 0.000 0.984 129 E CA 1.184 57.396 56.400 -0.313 0.000 0.806 129 E CB -0.120 29.453 29.700 -0.212 0.000 0.750 129 E HN 0.695 nan 8.360 nan 0.000 0.458 130 S N 0.252 115.735 115.700 -0.363 0.000 2.815 130 S HA 0.162 4.628 4.470 -0.007 0.000 0.254 130 S C 0.795 175.122 174.600 -0.454 0.000 1.197 130 S CA -0.204 57.791 58.200 -0.342 0.000 1.216 130 S CB -0.376 62.674 63.200 -0.250 0.000 0.871 130 S HN 0.239 nan 8.310 nan 0.000 0.473 131 M N 0.136 119.351 119.600 -0.641 0.000 2.778 131 M HA -0.233 4.243 4.480 -0.007 0.000 0.158 131 M C 0.957 176.660 176.300 -0.996 0.000 0.672 131 M CA 1.612 56.313 55.300 -0.998 0.000 0.559 131 M CB -2.405 29.738 32.600 -0.763 0.000 2.047 131 M HN 0.791 nan 8.290 nan 0.000 0.390 132 T N -3.843 110.329 114.554 -0.637 0.000 3.084 132 T HA 0.239 4.585 4.350 -0.007 0.000 0.270 132 T C 0.606 175.132 174.700 -0.290 0.000 1.008 132 T CA -0.408 61.436 62.100 -0.427 0.000 0.900 132 T CB 0.479 69.158 68.868 -0.314 0.000 1.084 132 T HN 0.335 nan 8.240 nan 0.000 0.538 133 Q N 0.876 120.512 119.800 -0.274 0.000 2.318 133 Q HA 0.445 4.781 4.340 -0.007 0.000 0.222 133 Q C 1.682 177.709 176.000 0.045 0.000 1.003 133 Q CA 0.038 55.800 55.803 -0.067 0.000 0.936 133 Q CB 0.753 29.502 28.738 0.018 0.000 1.204 133 Q HN 0.405 nan 8.270 nan 0.000 0.524 134 K N 0.525 120.973 120.400 0.080 0.000 2.025 134 K HA -0.059 4.257 4.320 -0.007 0.000 0.207 134 K C 1.310 178.030 176.600 0.199 0.000 1.049 134 K CA 2.062 58.415 56.287 0.110 0.000 0.933 134 K CB -0.591 31.945 32.500 0.059 0.000 0.714 134 K HN 0.827 nan 8.250 nan 0.000 0.438 135 T N -5.015 109.648 114.554 0.182 0.000 2.865 135 T HA 0.655 5.001 4.350 -0.007 0.000 0.294 135 T C 0.310 175.030 174.700 0.034 0.000 1.119 135 T CA -0.196 61.949 62.100 0.075 0.000 1.007 135 T CB 1.842 70.724 68.868 0.022 0.000 1.225 135 T HN 0.622 nan 8.240 nan 0.000 0.515 136 G N -0.320 108.368 108.800 -0.187 0.000 3.086 136 G HA2 0.743 4.699 3.960 -0.007 0.000 0.282 136 G HA3 0.743 4.699 3.960 -0.007 0.000 0.282 136 G C -1.636 173.069 174.900 -0.325 0.000 1.343 136 G CA -1.099 43.835 45.100 -0.276 0.000 0.895 136 G HN 0.871 nan 8.290 nan 0.000 0.557 137 I N -0.089 120.256 120.570 -0.375 0.000 2.498 137 I HA 0.525 4.691 4.170 -0.007 0.000 0.290 137 I C -0.624 175.372 176.117 -0.201 0.000 1.032 137 I CA -0.984 60.215 61.300 -0.169 0.000 1.073 137 I CB 2.230 40.257 38.000 0.045 0.000 1.251 137 I HN 0.317 nan 8.210 nan 0.000 0.426 138 V N 5.640 125.507 119.914 -0.078 0.000 2.769 138 V HA 0.879 4.995 4.120 -0.007 0.000 0.312 138 V C -0.620 175.509 176.094 0.059 0.000 1.061 138 V CA -0.029 62.294 62.300 0.038 0.000 0.931 138 V CB 2.229 34.143 31.823 0.150 0.000 1.010 138 V HN 0.886 nan 8.190 nan 0.000 0.433 139 S N 3.566 119.314 115.700 0.079 0.000 2.550 139 S HA 1.011 5.477 4.470 -0.007 0.000 0.270 139 S C -0.495 174.104 174.600 -0.002 0.000 1.145 139 S CA -0.072 58.134 58.200 0.009 0.000 0.852 139 S CB 1.676 64.871 63.200 -0.009 0.000 1.119 139 S HN 2.000 nan 8.310 nan 0.000 0.465 140 G N 0.016 108.754 108.800 -0.102 0.000 2.349 140 G HA2 0.499 4.455 3.960 -0.007 0.000 0.294 140 G HA3 0.499 4.455 3.960 -0.007 0.000 0.294 140 G C -1.338 173.424 174.900 -0.231 0.000 1.380 140 G CA -0.789 44.259 45.100 -0.086 0.000 0.811 140 G HN 0.579 nan 8.290 nan 0.000 0.519 141 F N 1.356 121.307 119.950 0.003 0.000 2.684 141 F HA 0.427 4.950 4.527 -0.007 0.000 0.298 141 F C 1.656 177.461 175.800 0.009 0.000 1.120 141 F CA 0.039 58.040 58.000 0.002 0.000 1.332 141 F CB 0.769 39.765 39.000 -0.007 0.000 0.986 141 F HN 0.628 nan 8.300 nan 0.000 0.524 142 G N 0.219 109.107 108.800 0.147 0.000 2.553 142 G HA2 0.312 4.268 3.960 -0.007 0.000 0.278 142 G HA3 0.312 4.268 3.960 -0.007 0.000 0.278 142 G C -0.099 174.843 174.900 0.071 0.000 1.349 142 G CA -0.801 44.363 45.100 0.107 0.000 1.037 142 G HN 0.126 nan 8.290 nan 0.000 0.508 143 R N -1.009 119.517 120.500 0.042 0.000 2.640 143 R HA 0.136 4.472 4.340 -0.007 0.000 0.270 143 R C 1.701 178.009 176.300 0.013 0.000 1.024 143 R CA 0.850 56.949 56.100 -0.001 0.000 1.085 143 R CB 0.427 30.700 30.300 -0.045 0.000 0.963 143 R HN 0.643 nan 8.270 nan 0.000 0.426 144 T N -0.853 113.709 114.554 0.012 0.000 3.100 144 T HA 0.039 4.385 4.350 -0.007 0.000 0.253 144 T C 0.189 174.988 174.700 0.165 0.000 1.118 144 T CA 0.442 62.590 62.100 0.079 0.000 1.058 144 T CB -0.401 68.533 68.868 0.109 0.000 0.953 144 T HN 0.876 nan 8.240 nan 0.000 0.515 148 K N 0.579 120.985 120.400 0.010 0.000 2.374 148 K HA 0.348 4.665 4.320 -0.007 0.000 0.196 148 K C 0.412 176.832 176.600 -0.299 0.000 1.023 148 K CA 0.520 56.788 56.287 -0.032 0.000 1.103 148 K CB 0.809 33.392 32.500 0.139 0.000 0.848 148 K HN 0.338 nan 8.250 nan 0.000 0.528 149 G N 0.259 108.494 108.800 -0.941 0.000 2.535 149 G HA2 0.509 4.466 3.960 -0.007 0.000 0.282 149 G HA3 0.509 4.466 3.960 -0.007 0.000 0.282 149 G C 0.093 174.801 174.900 -0.320 0.000 1.350 149 G CA -0.239 44.262 45.100 -0.999 0.000 1.039 149 G HN 0.546 nan 8.290 nan 0.000 0.509 150 R N -0.813 119.585 120.500 -0.171 0.000 2.573 150 R HA 0.552 4.888 4.340 -0.007 0.000 0.272 150 R C 0.486 176.771 176.300 -0.025 0.000 1.009 150 R CA -0.575 55.493 56.100 -0.053 0.000 1.059 150 R CB -0.217 30.082 30.300 -0.001 0.000 1.112 150 R HN 0.758 nan 8.270 nan 0.000 0.517 151 Q N 0.613 120.422 119.800 0.015 0.000 2.395 151 Q HA 0.148 4.484 4.340 -0.007 0.000 0.271 151 Q C -0.090 175.954 176.000 0.074 0.000 1.026 151 Q CA 0.179 56.014 55.803 0.053 0.000 0.900 151 Q CB 0.890 29.670 28.738 0.071 0.000 1.266 151 Q HN 0.698 nan 8.270 nan 0.000 0.430 152 S N 0.239 116.002 115.700 0.104 0.000 2.548 152 S HA 0.049 4.515 4.470 -0.007 0.000 0.277 152 S C 1.146 175.853 174.600 0.178 0.000 1.315 152 S CA -0.216 58.052 58.200 0.113 0.000 1.050 152 S CB 0.644 63.897 63.200 0.087 0.000 0.918 152 S HN 0.743 nan 8.310 nan 0.000 0.497 153 T N 2.490 117.128 114.554 0.140 0.000 3.067 153 T HA 0.207 4.553 4.350 -0.007 0.000 0.261 153 T C 0.606 175.443 174.700 0.229 0.000 1.110 153 T CA 0.198 62.395 62.100 0.163 0.000 1.113 153 T CB 0.060 68.982 68.868 0.091 0.000 0.917 153 T HN 0.331 nan 8.240 nan 0.000 0.499 154 R N 1.201 121.792 120.500 0.152 0.000 2.460 154 R HA 0.489 4.825 4.340 -0.007 0.000 0.303 154 R C -0.679 175.547 176.300 -0.122 0.000 0.968 154 R CA -1.272 54.865 56.100 0.062 0.000 0.889 154 R CB 1.421 31.726 30.300 0.009 0.000 1.123 154 R HN 0.248 nan 8.270 nan 0.000 0.455 155 L N 3.175 124.185 121.223 -0.356 0.000 2.462 155 L HA 0.146 4.482 4.340 -0.007 0.000 0.272 155 L C -0.294 176.345 176.870 -0.386 0.000 1.166 155 L CA 0.844 55.218 54.840 -0.777 0.000 0.880 155 L CB 0.041 41.631 42.059 -0.781 0.000 1.142 155 L HN 0.439 nan 8.230 nan 0.000 0.473 156 K N 6.106 126.303 120.400 -0.337 0.000 2.295 156 K HA 0.755 5.071 4.320 -0.007 0.000 0.239 156 K C -0.703 175.813 176.600 -0.140 0.000 0.991 156 K CA -0.800 55.382 56.287 -0.175 0.000 0.845 156 K CB 2.011 34.451 32.500 -0.100 0.000 1.197 156 K HN 0.745 nan 8.250 nan 0.000 0.441 157 M N 0.209 119.759 119.600 -0.084 0.000 2.658 157 M HA 0.698 5.174 4.480 -0.007 0.000 0.295 157 M C -1.649 174.643 176.300 -0.015 0.000 1.248 157 M CA -1.267 54.006 55.300 -0.045 0.000 0.843 157 M CB 1.914 34.488 32.600 -0.043 0.000 1.749 157 M HN 0.459 nan 8.290 nan 0.000 0.464 158 L N 0.899 122.124 121.223 0.003 0.000 2.543 158 L HA 0.493 4.829 4.340 -0.007 0.000 0.265 158 L C -1.229 175.643 176.870 0.004 0.000 0.945 158 L CA -0.013 54.834 54.840 0.012 0.000 0.869 158 L CB 2.452 44.528 42.059 0.028 0.000 1.294 158 L HN 0.957 nan 8.230 nan 0.000 0.405 159 E N 3.144 123.348 120.200 0.006 0.000 2.299 159 E HA 0.470 4.816 4.350 -0.007 0.000 0.272 159 E C -0.942 175.655 176.600 -0.005 0.000 1.043 159 E CA -0.243 56.154 56.400 -0.006 0.000 0.895 159 E CB 0.722 30.429 29.700 0.012 0.000 1.011 159 E HN 0.535 nan 8.360 nan 0.000 0.432 160 V N 3.171 123.061 119.914 -0.040 0.000 2.444 160 V HA 0.574 4.691 4.120 -0.007 0.000 0.294 160 V C -2.488 173.575 176.094 -0.052 0.000 1.022 160 V CA -2.666 59.625 62.300 -0.015 0.000 0.850 160 V CB 1.249 33.086 31.823 0.023 0.000 0.992 160 V HN 0.561 nan 8.190 nan 0.000 0.426 161 P HA 0.224 nan 4.420 nan 0.000 0.271 161 P C -0.806 176.489 177.300 -0.009 0.000 1.218 161 P CA 0.089 63.199 63.100 0.017 0.000 0.780 161 P CB 0.341 32.072 31.700 0.052 0.000 0.901 162 Y N 0.591 120.905 120.300 0.024 0.000 2.597 162 Y HA 0.133 4.679 4.550 -0.007 0.000 0.336 162 Y C 1.059 176.926 175.900 -0.056 0.000 1.216 162 Y CA 0.557 58.656 58.100 -0.003 0.000 1.463 162 Y CB 0.302 38.725 38.460 -0.062 0.000 1.303 162 Y HN 0.069 nan 8.280 nan 0.000 0.576 163 V N 3.600 123.547 119.914 0.054 0.000 2.628 163 V HA 0.099 4.215 4.120 -0.007 0.000 0.306 163 V C -0.168 175.880 176.094 -0.077 0.000 1.045 163 V CA -1.358 60.864 62.300 -0.130 0.000 0.905 163 V CB 1.774 33.307 31.823 -0.483 0.000 0.997 163 V HN 0.704 nan 8.190 nan 0.000 0.436 164 D N 2.757 123.104 120.400 -0.088 0.000 2.533 164 D HA -0.059 4.577 4.640 -0.007 0.000 0.236 164 D C 1.288 177.557 176.300 -0.051 0.000 1.137 164 D CA 0.377 54.343 54.000 -0.057 0.000 0.867 164 D CB 0.742 41.516 40.800 -0.044 0.000 1.170 164 D HN 0.577 nan 8.370 nan 0.000 0.474 165 R N 2.923 123.407 120.500 -0.027 0.000 2.113 165 R HA -0.236 4.100 4.340 -0.007 0.000 0.244 165 R C 1.899 178.200 176.300 0.003 0.000 1.142 165 R CA 2.388 58.486 56.100 -0.004 0.000 0.953 165 R CB -0.139 30.156 30.300 -0.007 0.000 0.860 165 R HN 0.444 nan 8.270 nan 0.000 0.438 166 N N -0.605 118.094 118.700 -0.001 0.000 2.216 166 N HA -0.061 4.675 4.740 -0.007 0.000 0.183 166 N C 1.940 177.466 175.510 0.026 0.000 1.017 166 N CA 1.035 54.092 53.050 0.013 0.000 0.861 166 N CB -0.293 38.199 38.487 0.008 0.000 0.986 166 N HN 0.319 nan 8.380 nan 0.000 0.428 167 S N 0.047 115.757 115.700 0.017 0.000 2.374 167 S HA -0.204 4.262 4.470 -0.007 0.000 0.227 167 S C 2.269 176.927 174.600 0.098 0.000 1.037 167 S CA 1.176 59.408 58.200 0.053 0.000 1.024 167 S CB -0.799 62.418 63.200 0.029 0.000 0.861 167 S HN 0.700 nan 8.310 nan 0.000 0.456 168 c N 2.054 120.669 118.600 0.026 0.000 2.413 168 c HA -0.100 4.466 4.570 -0.007 0.000 0.276 168 c C 2.442 176.607 174.090 0.124 0.000 1.236 168 c CA 1.089 57.464 56.329 0.078 0.000 1.735 168 c CB -1.103 41.407 42.510 -0.002 0.000 2.031 168 c HN 0.576 nan 8.230 nan 0.000 0.474 169 K N 0.434 120.885 120.400 0.085 0.000 2.148 169 K HA -0.027 4.289 4.320 -0.007 0.000 0.204 169 K C 1.682 178.333 176.600 0.085 0.000 1.050 169 K CA 1.143 57.483 56.287 0.088 0.000 0.942 169 K CB -0.259 32.280 32.500 0.065 0.000 0.724 169 K HN 0.465 nan 8.250 nan 0.000 0.446 170 L N 1.128 122.399 121.223 0.081 0.000 2.141 170 L HA -0.153 4.184 4.340 -0.007 0.000 0.209 170 L C 2.448 179.365 176.870 0.079 0.000 1.094 170 L CA 1.310 56.192 54.840 0.069 0.000 0.763 170 L CB -0.540 41.556 42.059 0.062 0.000 0.908 170 L HN 0.259 nan 8.230 nan 0.000 0.437 171 S N -2.153 113.622 115.700 0.125 0.000 2.453 171 S HA -0.053 4.413 4.470 -0.007 0.000 0.231 171 S C 1.144 175.793 174.600 0.081 0.000 1.005 171 S CA 0.295 58.557 58.200 0.103 0.000 0.949 171 S CB -0.185 63.115 63.200 0.166 0.000 0.774 171 S HN 0.275 nan 8.310 nan 0.000 0.510 172 S N 0.359 116.126 115.700 0.112 0.000 2.462 172 S HA 0.490 4.956 4.470 -0.007 0.000 0.294 172 S C 0.773 175.416 174.600 0.071 0.000 1.144 172 S CA -0.660 57.635 58.200 0.157 0.000 1.088 172 S CB 1.380 64.721 63.200 0.235 0.000 1.009 172 S HN 0.296 nan 8.310 nan 0.000 0.484 173 S N 3.636 119.322 115.700 -0.024 0.000 2.453 173 S HA 0.164 4.630 4.470 -0.007 0.000 0.231 173 S C -0.155 174.136 174.600 -0.515 0.000 1.005 173 S CA 0.737 58.719 58.200 -0.364 0.000 0.949 173 S CB -0.272 62.499 63.200 -0.714 0.000 0.774 173 S HN 0.686 nan 8.310 nan 0.000 0.510 174 F N 0.156 120.172 119.950 0.110 0.000 2.523 174 F HA 0.545 5.066 4.527 -0.011 0.000 0.329 174 F C -0.025 175.849 175.800 0.123 0.000 1.061 174 F CA -1.755 56.275 58.000 0.050 0.000 0.967 174 F CB 0.513 39.449 39.000 -0.107 0.000 1.218 174 F HN -0.131 nan 8.300 nan 0.000 0.480 175 I N 3.321 124.042 120.570 0.252 0.000 2.598 175 I HA 0.164 4.330 4.170 -0.007 0.000 0.284 175 I C -0.638 175.634 176.117 0.258 0.000 1.140 175 I CA 0.025 61.436 61.300 0.185 0.000 1.420 175 I CB -0.215 37.852 38.000 0.111 0.000 1.387 175 I HN 0.192 nan 8.210 nan 0.000 0.553 176 I N 8.302 129.004 120.570 0.220 0.000 2.291 176 I HA 0.188 4.354 4.170 -0.007 0.000 0.290 176 I C 0.909 177.103 176.117 0.129 0.000 1.050 176 I CA -0.216 61.209 61.300 0.207 0.000 1.245 176 I CB -0.048 38.044 38.000 0.153 0.000 1.405 176 I HN 0.754 nan 8.210 nan 0.000 0.478 177 T N 3.268 117.890 114.554 0.113 0.000 2.833 177 T HA 0.173 4.519 4.350 -0.007 0.000 0.292 177 T C 1.019 175.733 174.700 0.024 0.000 1.031 177 T CA -0.436 61.692 62.100 0.046 0.000 0.937 177 T CB 0.924 69.788 68.868 -0.006 0.000 1.256 177 T HN 0.629 nan 8.240 nan 0.000 0.551 178 Q N 0.212 119.998 119.800 -0.023 0.000 2.425 178 Q HA 0.010 4.346 4.340 -0.007 0.000 0.204 178 Q C 0.465 176.426 176.000 -0.065 0.000 0.933 178 Q CA 0.532 56.315 55.803 -0.033 0.000 0.939 178 Q CB -0.254 28.455 28.738 -0.048 0.000 1.044 178 Q HN 0.583 nan 8.270 nan 0.000 0.513 179 N N 0.495 119.133 118.700 -0.104 0.000 2.370 179 N HA 0.209 4.945 4.740 -0.007 0.000 0.198 179 N C -0.240 175.326 175.510 0.094 0.000 1.156 179 N CA 0.422 53.427 53.050 -0.076 0.000 0.839 179 N CB 0.294 38.662 38.487 -0.199 0.000 0.989 179 N HN 0.355 nan 8.380 nan 0.000 0.468 180 M N 0.038 119.699 119.600 0.102 0.000 2.550 180 M HA 0.433 4.909 4.480 -0.007 0.000 0.292 180 M C -1.092 175.326 176.300 0.196 0.000 1.221 180 M CA -1.016 54.351 55.300 0.111 0.000 0.873 180 M CB 2.540 35.195 32.600 0.092 0.000 1.727 180 M HN -0.058 nan 8.290 nan 0.000 0.459 181 F N -0.792 119.177 119.950 0.032 0.000 2.675 181 F HA 0.917 5.440 4.527 -0.006 0.000 0.324 181 F C -1.396 174.420 175.800 0.027 0.000 1.106 181 F CA -1.191 56.818 58.000 0.016 0.000 0.970 181 F CB 0.935 39.944 39.000 0.015 0.000 1.385 181 F HN 0.502 nan 8.300 nan 0.000 0.489 182 c N 1.745 120.461 118.600 0.194 0.000 2.435 182 c HA 0.987 5.553 4.570 -0.007 0.000 0.333 182 c C -0.061 174.116 174.090 0.144 0.000 1.202 182 c CA -0.264 56.097 56.329 0.054 0.000 1.830 182 c CB 0.495 42.967 42.510 -0.063 0.000 2.326 182 c HN 1.097 nan 8.230 nan 0.000 0.507 183 A N 1.676 124.584 122.820 0.147 0.000 2.574 183 A HA 0.997 5.313 4.320 -0.007 0.000 0.297 183 A C -0.206 177.501 177.584 0.204 0.000 1.062 183 A CA 0.387 52.478 52.037 0.090 0.000 0.686 183 A CB 1.306 20.247 19.000 -0.098 0.000 1.285 183 A HN 2.122 nan 8.150 nan 0.000 0.403 184 G N -0.292 108.607 108.800 0.165 0.000 2.366 184 G HA2 0.442 4.398 3.960 -0.007 0.000 0.190 184 G HA3 0.442 4.398 3.960 -0.007 0.000 0.190 184 G C 1.026 176.085 174.900 0.266 0.000 1.299 184 G CA 0.835 46.078 45.100 0.239 0.000 1.056 184 G HN 2.105 nan 8.290 nan 0.000 0.468 185 T N -0.474 114.079 114.554 -0.002 0.000 2.731 185 T HA -0.301 4.045 4.350 -0.007 0.000 0.263 185 T C 1.338 176.039 174.700 0.003 0.000 1.033 185 T CA 2.353 64.448 62.100 -0.009 0.000 1.160 185 T CB -0.623 68.245 68.868 -0.000 0.000 0.849 185 T HN 0.788 nan 8.240 nan 0.000 0.469 186 K N 2.153 122.565 120.400 0.019 0.000 2.548 186 K HA -0.097 4.219 4.320 -0.007 0.000 0.277 186 K C 0.011 176.623 176.600 0.020 0.000 1.001 186 K CA 0.236 56.536 56.287 0.023 0.000 1.102 186 K CB 0.256 32.776 32.500 0.034 0.000 0.848 186 K HN 0.383 nan 8.250 nan 0.000 0.487 187 Q N 4.134 123.945 119.800 0.018 0.000 3.026 187 Q HA 0.109 4.445 4.340 -0.007 0.000 0.258 187 Q C -0.875 175.142 176.000 0.030 0.000 1.388 187 Q CA 0.561 56.376 55.803 0.020 0.000 1.000 187 Q CB 0.032 28.780 28.738 0.016 0.000 1.634 187 Q HN 0.491 nan 8.270 nan 0.000 0.571 188 E N 1.109 121.330 120.200 0.036 0.000 2.304 188 E HA 0.477 4.823 4.350 -0.007 0.000 0.277 188 E C -1.528 175.106 176.600 0.057 0.000 0.898 188 E CA -0.438 55.989 56.400 0.045 0.000 0.764 188 E CB 1.680 31.405 29.700 0.042 0.000 1.216 188 E HN 0.129 nan 8.360 nan 0.000 0.419 189 D N 0.674 121.111 120.400 0.061 0.000 2.751 189 D HA 0.315 4.951 4.640 -0.007 0.000 0.236 189 D C -1.112 175.230 176.300 0.070 0.000 1.196 189 D CA -0.301 53.742 54.000 0.072 0.000 0.741 189 D CB 1.576 42.406 40.800 0.050 0.000 1.474 189 D HN 0.484 nan 8.370 nan 0.000 0.452 190 A N 0.580 123.452 122.820 0.086 0.000 2.387 190 A HA 0.581 4.897 4.320 -0.007 0.000 0.251 190 A C 0.383 177.991 177.584 0.040 0.000 1.113 190 A CA 0.258 52.337 52.037 0.070 0.000 0.794 190 A CB 0.307 19.352 19.000 0.075 0.000 1.069 190 A HN 0.801 nan 8.150 nan 0.000 0.506 191 c N -1.979 116.646 118.600 0.041 0.000 3.284 191 c HA 0.500 5.066 4.570 -0.007 0.000 0.348 191 c C -0.332 173.790 174.090 0.053 0.000 1.448 191 c CA -0.498 55.854 56.329 0.038 0.000 1.223 191 c CB 0.582 43.114 42.510 0.037 0.000 1.588 191 c HN 1.149 nan 8.230 nan 0.000 0.451 192 Q N 0.793 120.626 119.800 0.055 0.000 2.304 192 Q HA 0.389 4.725 4.340 -0.007 0.000 0.301 192 Q C 1.179 177.231 176.000 0.087 0.000 1.063 192 Q CA 2.173 58.024 55.803 0.079 0.000 0.947 192 Q CB 0.293 29.069 28.738 0.064 0.000 1.201 192 Q HN 1.907 nan 8.270 nan 0.000 0.389 193 G N 3.576 112.445 108.800 0.115 0.000 2.317 193 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.227 193 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.227 193 G C 0.488 175.446 174.900 0.098 0.000 1.042 193 G CA 0.251 45.417 45.100 0.109 0.000 0.623 193 G HN 0.760 nan 8.290 nan 0.000 0.509 194 D N 1.660 122.117 120.400 0.095 0.000 2.310 194 D HA 0.109 4.745 4.640 -0.007 0.000 0.212 194 D C 1.563 177.913 176.300 0.084 0.000 0.965 194 D CA 1.081 55.135 54.000 0.090 0.000 0.879 194 D CB -0.168 40.681 40.800 0.082 0.000 0.921 194 D HN 0.491 nan 8.370 nan 0.000 0.510 195 S N -0.674 115.085 115.700 0.099 0.000 2.558 195 S HA 0.311 4.777 4.470 -0.007 0.000 0.287 195 S C 1.650 176.251 174.600 0.002 0.000 1.321 195 S CA 0.488 58.756 58.200 0.112 0.000 1.048 195 S CB 1.119 64.483 63.200 0.274 0.000 0.844 195 S HN 0.448 nan 8.310 nan 0.000 0.512 196 G N 1.327 110.120 108.800 -0.013 0.000 2.253 196 G HA2 -0.177 3.780 3.960 -0.007 0.000 0.251 196 G HA3 -0.177 3.780 3.960 -0.007 0.000 0.251 196 G C 0.397 175.307 174.900 0.017 0.000 0.998 196 G CA -0.027 45.029 45.100 -0.072 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.463 109.303 108.800 0.068 0.000 2.557 197 G HA2 0.665 4.621 3.960 -0.007 0.000 0.292 197 G HA3 0.665 4.621 3.960 -0.007 0.000 0.292 197 G C -2.301 172.702 174.900 0.172 0.000 1.237 197 G CA -0.591 44.577 45.100 0.114 0.000 0.978 197 G HN 0.270 nan 8.290 nan 0.000 0.498 198 P HA 0.137 nan 4.420 nan 0.000 0.279 198 P C -0.878 176.569 177.300 0.245 0.000 1.239 198 P CA -0.045 63.187 63.100 0.221 0.000 0.789 198 P CB 0.955 32.815 31.700 0.266 0.000 0.933 199 H N 2.939 122.091 119.070 0.137 0.000 2.587 199 H HA 0.456 5.008 4.556 -0.006 0.000 0.325 199 H C -1.183 174.180 175.328 0.059 0.000 1.012 199 H CA -0.699 55.386 56.048 0.061 0.000 1.213 199 H CB 1.146 30.876 29.762 -0.053 0.000 1.431 199 H HN 0.196 nan 8.280 nan 0.000 0.492 200 V N 2.759 122.604 119.914 -0.115 0.000 2.864 200 V HA 0.643 4.759 4.120 -0.007 0.000 0.314 200 V C -0.260 175.822 176.094 -0.021 0.000 1.073 200 V CA -0.757 61.524 62.300 -0.031 0.000 0.956 200 V CB 1.866 33.573 31.823 -0.193 0.000 1.023 200 V HN 0.730 nan 8.190 nan 0.000 0.435 201 T N 3.467 118.092 114.554 0.118 0.000 2.792 201 T HA 0.494 4.840 4.350 -0.007 0.000 0.280 201 T C -0.234 174.544 174.700 0.129 0.000 0.990 201 T CA -0.436 61.747 62.100 0.139 0.000 0.960 201 T CB 1.248 70.240 68.868 0.207 0.000 0.939 201 T HN 0.939 nan 8.240 nan 0.000 0.439 202 R N 2.818 123.312 120.500 -0.011 0.000 2.390 202 R HA 0.468 4.804 4.340 -0.007 0.000 0.291 202 R C -1.410 174.924 176.300 0.056 0.000 1.070 202 R CA -0.302 55.637 56.100 -0.268 0.000 1.014 202 R CB 0.376 30.353 30.300 -0.538 0.000 1.007 202 R HN 0.569 nan 8.270 nan 0.000 0.466 203 F N 4.327 124.273 119.950 -0.006 0.000 2.579 203 F HA 0.262 4.785 4.527 -0.007 0.000 0.325 203 F C -0.587 175.264 175.800 0.086 0.000 1.162 203 F CA -0.683 57.376 58.000 0.097 0.000 0.946 203 F CB 1.183 40.340 39.000 0.260 0.000 1.211 203 F HN 0.685 nan 8.300 nan 0.000 0.447 204 K N 6.546 126.648 120.400 -0.497 0.000 3.730 204 K HA -0.254 4.062 4.320 -0.007 0.000 0.276 204 K C -0.349 176.182 176.600 -0.116 0.000 0.904 204 K CA 1.177 57.280 56.287 -0.307 0.000 0.741 204 K CB -1.084 31.257 32.500 -0.264 0.000 1.542 204 K HN 0.905 nan 8.250 nan 0.000 0.446 205 D N -2.999 117.319 120.400 -0.136 0.000 2.978 205 D HA -0.146 4.490 4.640 -0.007 0.000 0.205 205 D C -0.187 176.081 176.300 -0.052 0.000 1.093 205 D CA 1.927 55.884 54.000 -0.071 0.000 1.006 205 D CB -1.075 39.722 40.800 -0.006 0.000 1.116 205 D HN 0.510 nan 8.370 nan 0.000 0.419 206 T N 0.015 114.508 114.554 -0.100 0.000 2.863 206 T HA 0.525 4.871 4.350 -0.007 0.000 0.285 206 T C -0.511 173.999 174.700 -0.317 0.000 1.009 206 T CA -0.481 61.547 62.100 -0.119 0.000 0.989 206 T CB 1.472 70.287 68.868 -0.089 0.000 1.004 206 T HN -0.087 nan 8.240 nan 0.000 0.455 207 Y N 1.530 121.640 120.300 -0.317 0.000 2.331 207 Y HA 0.627 5.173 4.550 -0.007 0.000 0.338 207 Y C -0.495 175.030 175.900 -0.624 0.000 0.992 207 Y CA -1.068 56.800 58.100 -0.386 0.000 1.121 207 Y CB 0.920 39.009 38.460 -0.619 0.000 1.184 207 Y HN 0.526 nan 8.280 nan 0.000 0.469 208 F N 1.452 121.378 119.950 -0.041 0.000 2.520 208 F HA 0.522 5.044 4.527 -0.007 0.000 0.322 208 F C -0.352 175.425 175.800 -0.038 0.000 1.103 208 F CA -1.309 56.681 58.000 -0.015 0.000 0.926 208 F CB 1.417 40.476 39.000 0.098 0.000 1.154 208 F HN 0.063 nan 8.300 nan 0.000 0.453 209 V N 2.398 122.391 119.914 0.132 0.000 2.521 209 V HA 0.145 4.261 4.120 -0.007 0.000 0.286 209 V C 0.571 176.796 176.094 0.218 0.000 1.034 209 V CA 0.652 63.026 62.300 0.124 0.000 1.045 209 V CB 0.745 32.632 31.823 0.107 0.000 0.974 209 V HN 1.041 nan 8.190 nan 0.000 0.480 210 T N 0.507 115.227 114.554 0.275 0.000 2.969 210 T HA 0.464 4.810 4.350 -0.007 0.000 0.258 210 T C 0.558 175.486 174.700 0.380 0.000 0.962 210 T CA 0.392 62.666 62.100 0.289 0.000 0.903 210 T CB 0.853 69.912 68.868 0.318 0.000 1.177 210 T HN 0.981 nan 8.240 nan 0.000 0.511 211 G N 0.602 109.652 108.800 0.417 0.000 2.623 211 G HA2 0.644 4.600 3.960 -0.007 0.000 0.290 211 G HA3 0.644 4.600 3.960 -0.007 0.000 0.290 211 G C -2.055 173.035 174.900 0.317 0.000 1.437 211 G CA -0.980 44.354 45.100 0.389 0.000 0.798 211 G HN 0.285 nan 8.290 nan 0.000 0.488 212 I N 0.514 121.240 120.570 0.259 0.000 2.474 212 I HA 0.335 4.501 4.170 -0.007 0.000 0.294 212 I C 0.159 176.400 176.117 0.207 0.000 1.005 212 I CA -1.139 60.289 61.300 0.213 0.000 1.113 212 I CB 2.233 40.308 38.000 0.125 0.000 1.289 212 I HN 0.160 nan 8.210 nan 0.000 0.436 213 V N 5.042 125.075 119.914 0.199 0.000 2.485 213 V HA 0.004 4.120 4.120 -0.007 0.000 0.287 213 V C 0.782 176.871 176.094 -0.008 0.000 1.022 213 V CA 0.650 62.959 62.300 0.014 0.000 1.067 213 V CB 0.781 32.656 31.823 0.087 0.000 0.967 213 V HN 0.976 nan 8.190 nan 0.000 0.479 214 S N 4.894 120.513 115.700 -0.136 0.000 3.066 214 S HA 0.351 4.817 4.470 -0.007 0.000 0.235 214 S C -0.088 174.683 174.600 0.285 0.000 0.995 214 S CA 0.014 58.314 58.200 0.167 0.000 0.835 214 S CB 0.538 63.837 63.200 0.165 0.000 0.814 214 S HN 0.889 nan 8.310 nan 0.000 0.594 215 W N -0.154 121.065 121.300 -0.136 0.000 2.989 215 W HA 0.609 5.269 4.660 0.001 0.000 0.344 215 W C -0.798 175.606 176.519 -0.193 0.000 1.233 215 W CA -0.576 56.673 57.345 -0.160 0.000 1.187 215 W CB 0.331 29.662 29.460 -0.216 0.000 1.443 215 W HN 0.480 nan 8.180 nan 0.000 0.573 216 G N 0.364 109.232 108.800 0.113 0.000 2.623 216 G HA2 0.463 4.419 3.960 -0.007 0.000 0.290 216 G HA3 0.463 4.419 3.960 -0.007 0.000 0.290 216 G C -2.111 172.913 174.900 0.207 0.000 1.437 216 G CA -0.947 44.146 45.100 -0.011 0.000 0.798 216 G HN 0.409 nan 8.290 nan 0.000 0.488 217 E N 0.520 120.828 120.200 0.179 0.000 2.044 217 E HA 0.478 4.824 4.350 -0.007 0.000 0.282 217 E C 0.801 177.459 176.600 0.096 0.000 1.031 217 E CA 0.546 57.065 56.400 0.197 0.000 0.824 217 E CB 1.185 31.044 29.700 0.264 0.000 1.076 217 E HN 1.323 nan 8.360 nan 0.000 0.395 221 A N 1.627 124.458 122.820 0.018 0.000 2.910 221 A HA -0.250 4.066 4.320 -0.007 0.000 0.267 221 A C 1.209 178.789 177.584 -0.007 0.000 1.310 221 A CA 2.116 54.161 52.037 0.013 0.000 0.934 221 A CB -1.410 17.609 19.000 0.031 0.000 1.057 221 A HN 0.931 nan 8.150 nan 0.000 0.742 222 R N -1.155 119.335 120.500 -0.018 0.000 0.865 222 R HA 0.285 4.621 4.340 -0.007 0.000 0.047 222 R C 1.996 178.253 176.300 -0.071 0.000 0.427 222 R CA 0.492 56.574 56.100 -0.030 0.000 2.156 222 R CB -0.669 29.618 30.300 -0.021 0.000 0.472 222 R HN 1.333 nan 8.270 nan 0.000 0.800 223 G N 1.243 109.929 108.800 -0.190 0.000 2.374 223 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.322 223 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.322 223 G C -0.147 174.513 174.900 -0.399 0.000 0.986 223 G CA 1.326 46.282 45.100 -0.240 0.000 0.712 223 G HN 0.203 nan 8.290 nan 0.000 0.525 224 K N -0.865 119.277 120.400 -0.431 0.000 2.208 224 K HA 0.668 4.984 4.320 -0.007 0.000 0.247 224 K C -0.767 175.472 176.600 -0.602 0.000 0.953 224 K CA -0.746 55.275 56.287 -0.442 0.000 0.837 224 K CB 1.623 34.028 32.500 -0.159 0.000 1.131 224 K HN 0.151 nan 8.250 nan 0.000 0.431 225 Y N -1.248 119.034 120.300 -0.031 0.000 2.633 225 Y HA 0.507 5.053 4.550 -0.007 0.000 0.339 225 Y C 0.910 176.727 175.900 -0.138 0.000 1.045 225 Y CA -1.142 56.931 58.100 -0.045 0.000 1.098 225 Y CB 1.362 39.806 38.460 -0.027 0.000 1.296 225 Y HN 0.681 nan 8.280 nan 0.000 0.494 226 G N 1.352 110.189 108.800 0.063 0.000 2.395 226 G HA2 0.534 4.490 3.960 -0.007 0.000 0.283 226 G HA3 0.534 4.490 3.960 -0.007 0.000 0.283 226 G C -1.008 173.630 174.900 -0.437 0.000 1.178 226 G CA -0.418 44.544 45.100 -0.230 0.000 0.837 226 G HN 0.316 nan 8.290 nan 0.000 0.518 227 I N 1.465 121.516 120.570 -0.865 0.000 2.336 227 I HA 0.378 4.544 4.170 -0.007 0.000 0.292 227 I C -0.792 174.719 176.117 -1.011 0.000 0.991 227 I CA -1.574 59.161 61.300 -0.941 0.000 1.227 227 I CB 0.669 37.694 38.000 -1.626 0.000 1.366 227 I HN 0.358 nan 8.210 nan 0.000 0.466 228 Y N 2.709 122.588 120.300 -0.701 0.000 2.446 228 Y HA 0.394 4.941 4.550 -0.005 0.000 0.345 228 Y C 0.823 176.438 175.900 -0.475 0.000 0.984 228 Y CA -0.815 56.866 58.100 -0.699 0.000 1.058 228 Y CB 1.802 39.459 38.460 -1.340 0.000 1.220 228 Y HN 0.431 nan 8.280 nan 0.000 0.455 229 T N 2.789 117.329 114.554 -0.023 0.000 2.870 229 T HA 0.061 4.407 4.350 -0.007 0.000 0.300 229 T C -0.001 174.869 174.700 0.283 0.000 0.989 229 T CA -0.526 61.654 62.100 0.132 0.000 1.139 229 T CB 0.164 69.104 68.868 0.121 0.000 0.920 229 T HN 0.384 nan 8.240 nan 0.000 0.537 230 K N 3.845 124.487 120.400 0.404 0.000 2.228 230 K HA 0.176 4.492 4.320 -0.007 0.000 0.284 230 K C 1.095 177.940 176.600 0.409 0.000 1.088 230 K CA -0.298 56.286 56.287 0.494 0.000 0.941 230 K CB -0.115 32.581 32.500 0.328 0.000 1.158 230 K HN 0.379 nan 8.250 nan 0.000 0.438 231 V N 3.093 123.249 119.914 0.403 0.000 2.392 231 V HA -0.295 3.821 4.120 -0.007 0.000 0.249 231 V C 2.352 178.611 176.094 0.276 0.000 1.059 231 V CA 2.464 64.992 62.300 0.379 0.000 1.051 231 V CB -0.656 31.350 31.823 0.305 0.000 0.658 231 V HN 1.009 nan 8.190 nan 0.000 0.455 232 T N -1.211 113.430 114.554 0.145 0.000 2.803 232 T HA -0.174 4.172 4.350 -0.007 0.000 0.269 232 T C 1.783 176.478 174.700 -0.008 0.000 1.052 232 T CA 1.417 63.550 62.100 0.056 0.000 1.136 232 T CB -0.505 68.347 68.868 -0.027 0.000 0.864 232 T HN 0.492 nan 8.240 nan 0.000 0.467 233 A N 0.084 122.830 122.820 -0.123 0.000 2.178 233 A HA 0.280 4.596 4.320 -0.007 0.000 0.218 233 A C 1.324 178.584 177.584 -0.540 0.000 1.157 233 A CA 0.589 52.374 52.037 -0.420 0.000 0.689 233 A CB -0.748 17.819 19.000 -0.721 0.000 0.787 233 A HN 0.605 nan 8.150 nan 0.000 0.465 234 F N -1.733 118.313 119.950 0.159 0.000 2.772 234 F HA 0.325 4.848 4.527 -0.007 0.000 0.316 234 F C 1.276 177.261 175.800 0.309 0.000 1.114 234 F CA -0.623 57.530 58.000 0.255 0.000 1.191 234 F CB -0.111 39.029 39.000 0.234 0.000 1.065 234 F HN 0.020 nan 8.300 nan 0.000 0.534 235 L N -0.241 121.172 121.223 0.317 0.000 2.012 235 L HA -0.278 4.058 4.340 -0.007 0.000 0.210 235 L C 2.557 179.566 176.870 0.233 0.000 1.073 235 L CA 1.467 56.457 54.840 0.249 0.000 0.748 235 L CB -0.684 41.470 42.059 0.157 0.000 0.891 235 L HN -0.032 nan 8.230 nan 0.000 0.431 236 K N -1.016 119.518 120.400 0.225 0.000 2.032 236 K HA -0.267 4.049 4.320 -0.007 0.000 0.209 236 K C 1.514 178.246 176.600 0.220 0.000 1.048 236 K CA 1.779 58.176 56.287 0.184 0.000 0.927 236 K CB -1.015 31.583 32.500 0.163 0.000 0.712 236 K HN 0.586 nan 8.250 nan 0.000 0.441 237 W N 0.990 122.389 121.300 0.165 0.000 2.338 237 W HA -0.106 4.551 4.660 -0.006 0.000 0.304 237 W C 1.709 178.299 176.519 0.118 0.000 1.212 237 W CA 1.564 59.012 57.345 0.172 0.000 1.264 237 W CB -0.244 29.416 29.460 0.333 0.000 1.142 237 W HN 0.139 nan 8.180 nan 0.000 0.512 238 I N 0.244 121.009 120.570 0.326 0.000 2.252 238 I HA -0.289 3.877 4.170 -0.007 0.000 0.245 238 I C 2.121 178.157 176.117 -0.134 0.000 1.102 238 I CA 1.964 63.303 61.300 0.065 0.000 1.385 238 I CB -0.763 37.377 38.000 0.233 0.000 1.064 238 I HN -0.044 nan 8.210 nan 0.000 0.414 239 D N 0.948 121.321 120.400 -0.045 0.000 2.106 239 D HA -0.215 4.421 4.640 -0.007 0.000 0.191 239 D C 2.389 178.590 176.300 -0.166 0.000 0.997 239 D CA 1.563 55.513 54.000 -0.083 0.000 0.834 239 D CB 0.061 40.853 40.800 -0.014 0.000 0.956 239 D HN 0.095 nan 8.370 nan 0.000 0.448 240 R N -0.259 120.126 120.500 -0.191 0.000 2.083 240 R HA -0.066 4.270 4.340 -0.007 0.000 0.237 240 R C 2.426 178.525 176.300 -0.335 0.000 1.137 240 R CA 1.474 57.431 56.100 -0.239 0.000 0.951 240 R CB -0.313 29.834 30.300 -0.254 0.000 0.851 240 R HN 0.169 nan 8.270 nan 0.000 0.434 241 S N 0.639 116.029 115.700 -0.516 0.000 2.447 241 S HA -0.056 4.410 4.470 -0.007 0.000 0.233 241 S C 1.752 176.132 174.600 -0.367 0.000 1.006 241 S CA 1.009 58.915 58.200 -0.491 0.000 0.957 241 S CB 0.014 62.790 63.200 -0.707 0.000 0.773 241 S HN 0.281 nan 8.310 nan 0.000 0.507 242 M N 0.058 119.371 119.600 -0.479 0.000 2.514 242 M HA 0.160 4.636 4.480 -0.007 0.000 0.258 242 M C -0.023 176.098 176.300 -0.298 0.000 1.119 242 M CA 0.429 55.274 55.300 -0.759 0.000 1.111 242 M CB 0.132 32.237 32.600 -0.825 0.000 1.390 242 M HN -0.005 nan 8.290 nan 0.000 0.475 243 K N 0.000 120.280 120.400 -0.201 0.000 2.780 243 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 243 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 243 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543