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 2vvc_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 XEKGEQSTRL 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 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.310 61.300 0.017 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 V N 4.923 124.851 119.914 0.024 0.000 2.481 17 V HA 0.855 4.977 4.120 0.004 0.000 0.286 17 V C 1.046 177.159 176.094 0.032 0.000 1.042 17 V CA 0.736 63.057 62.300 0.034 0.000 0.928 17 V CB 0.874 32.711 31.823 0.023 0.000 0.986 17 V HN 1.160 nan 8.190 nan 0.000 0.462 18 G N 3.533 112.354 108.800 0.035 0.000 2.569 18 G HA2 0.291 4.253 3.960 0.004 0.000 0.259 18 G HA3 0.291 4.253 3.960 0.004 0.000 0.259 18 G C 0.626 175.537 174.900 0.018 0.000 1.263 18 G CA -0.249 44.867 45.100 0.027 0.000 0.928 18 G HN 2.446 nan 8.290 nan 0.000 0.572 19 G N -1.532 107.277 108.800 0.014 0.000 2.645 19 G HA2 0.369 4.331 3.960 0.004 0.000 0.246 19 G HA3 0.369 4.331 3.960 0.004 0.000 0.246 19 G C -0.073 174.827 174.900 -0.001 0.000 1.322 19 G CA 1.489 46.593 45.100 0.006 0.000 0.898 19 G HN 2.351 nan 8.290 nan 0.000 0.573 20 Q N -1.132 118.661 119.800 -0.013 0.000 2.501 20 Q HA 0.685 5.027 4.340 0.004 0.000 0.288 20 Q C -0.817 175.160 176.000 -0.039 0.000 1.051 20 Q CA -1.007 54.785 55.803 -0.019 0.000 0.788 20 Q CB 1.908 30.636 28.738 -0.016 0.000 1.469 20 Q HN 0.679 nan 8.270 nan 0.000 0.416 21 E N 0.466 120.642 120.200 -0.041 0.000 2.392 21 E HA 0.129 4.481 4.350 0.004 0.000 0.264 21 E C -0.603 175.951 176.600 -0.077 0.000 1.024 21 E CA -0.317 56.045 56.400 -0.063 0.000 0.903 21 E CB 0.643 30.317 29.700 -0.044 0.000 0.963 21 E HN 0.418 nan 8.360 nan 0.000 0.432 22 c N 4.041 122.572 118.600 -0.114 0.000 2.648 22 c HA 0.043 4.615 4.570 0.004 0.000 0.419 22 c C 0.839 174.866 174.090 -0.104 0.000 1.352 22 c CA -0.425 55.829 56.329 -0.125 0.000 1.816 22 c CB -0.848 41.552 42.510 -0.183 0.000 2.598 22 c HN 0.597 nan 8.230 nan 0.000 0.598 23 K N 1.753 122.100 120.400 -0.089 0.000 2.276 23 K HA 0.061 4.383 4.320 0.004 0.000 0.259 23 K C 0.134 176.674 176.600 -0.100 0.000 1.001 23 K CA -0.337 55.904 56.287 -0.076 0.000 0.927 23 K CB 0.344 32.809 32.500 -0.058 0.000 0.969 23 K HN 0.594 nan 8.250 nan 0.000 0.490 24 D N 0.488 120.840 120.400 -0.080 0.000 2.586 24 D HA -0.029 4.614 4.640 0.004 0.000 0.234 24 D C 1.129 177.360 176.300 -0.115 0.000 1.132 24 D CA 1.820 55.769 54.000 -0.086 0.000 0.860 24 D CB 0.259 41.024 40.800 -0.057 0.000 1.159 24 D HN 0.721 nan 8.370 nan 0.000 0.490 25 G N 3.348 112.057 108.800 -0.152 0.000 2.189 25 G HA2 -0.344 3.619 3.960 0.004 0.000 0.267 25 G HA3 -0.344 3.619 3.960 0.004 0.000 0.267 25 G C 0.824 175.542 174.900 -0.303 0.000 0.975 25 G CA 0.534 45.512 45.100 -0.203 0.000 0.644 25 G HN 0.628 nan 8.290 nan 0.000 0.537 26 E N -1.087 118.930 120.200 -0.304 0.000 2.474 26 E HA 0.216 4.569 4.350 0.004 0.000 0.195 26 E C 0.439 176.697 176.600 -0.569 0.000 1.039 26 E CA 0.683 56.869 56.400 -0.356 0.000 0.881 26 E CB 0.369 29.948 29.700 -0.202 0.000 0.970 26 E HN 0.515 nan 8.360 nan 0.000 0.486 27 c N 1.450 119.652 118.600 -0.663 0.000 3.370 27 c HA 0.214 4.787 4.570 0.004 0.000 0.190 27 c C -1.755 171.742 174.090 -0.988 0.000 1.647 27 c CA -0.961 54.825 56.329 -0.905 0.000 1.277 27 c CB 0.282 42.517 42.510 -0.457 0.000 2.037 27 c HN 0.214 nan 8.230 nan 0.000 0.537 28 P HA -0.023 nan 4.420 nan 0.000 0.236 28 P C 0.785 177.838 177.300 -0.411 0.000 1.177 28 P CA 0.976 63.685 63.100 -0.651 0.000 0.773 28 P CB -0.004 31.381 31.700 -0.524 0.000 0.878 29 W N -0.588 120.656 121.300 -0.092 0.000 3.256 29 W HA 0.385 5.048 4.660 0.005 0.000 0.269 29 W C 0.586 177.101 176.519 -0.008 0.000 1.310 29 W CA -0.623 56.685 57.345 -0.061 0.000 1.673 29 W CB -1.538 27.881 29.460 -0.069 0.000 1.115 29 W HN -0.130 nan 8.180 nan 0.000 0.686 30 Q N 2.588 122.416 119.800 0.046 0.000 2.271 30 Q HA 0.419 4.762 4.340 0.004 0.000 0.273 30 Q C -0.288 175.791 176.000 0.132 0.000 1.051 30 Q CA 0.292 56.157 55.803 0.103 0.000 0.901 30 Q CB 0.788 29.526 28.738 0.000 0.000 1.174 30 Q HN 0.252 nan 8.270 nan 0.000 0.385 31 A N 4.243 127.153 122.820 0.150 0.000 2.340 31 A HA 0.710 5.032 4.320 0.004 0.000 0.331 31 A C -1.602 176.056 177.584 0.123 0.000 1.140 31 A CA -0.774 51.342 52.037 0.132 0.000 0.801 31 A CB 1.082 20.151 19.000 0.115 0.000 1.234 31 A HN 0.733 nan 8.150 nan 0.000 0.469 32 L N 2.495 123.767 121.223 0.083 0.000 2.333 32 L HA 0.576 4.919 4.340 0.004 0.000 0.280 32 L C -1.017 175.807 176.870 -0.078 0.000 1.004 32 L CA -0.295 54.542 54.840 -0.004 0.000 0.820 32 L CB 1.265 43.255 42.059 -0.116 0.000 1.247 32 L HN 0.623 nan 8.230 nan 0.000 0.416 33 L N 6.559 127.647 121.223 -0.225 0.000 2.319 33 L HA 0.439 4.782 4.340 0.004 0.000 0.280 33 L C -0.034 176.692 176.870 -0.239 0.000 1.099 33 L CA -0.386 54.272 54.840 -0.304 0.000 0.828 33 L CB 0.650 42.220 42.059 -0.816 0.000 1.150 33 L HN 0.621 nan 8.230 nan 0.000 0.442 34 I N 0.317 120.971 120.570 0.140 0.000 2.465 34 I HA 0.448 4.620 4.170 0.004 0.000 0.291 34 I C -0.258 176.128 176.117 0.448 0.000 1.014 34 I CA -0.930 60.526 61.300 0.260 0.000 1.093 34 I CB 1.703 39.774 38.000 0.118 0.000 1.267 34 I HN 0.579 nan 8.210 nan 0.000 0.431 35 N N 4.411 123.366 118.700 0.426 0.000 2.294 35 N HA 0.049 4.792 4.740 0.004 0.000 0.275 35 N C 0.528 176.115 175.510 0.129 0.000 1.291 35 N CA -0.021 53.151 53.050 0.203 0.000 0.933 35 N CB 0.226 38.684 38.487 -0.050 0.000 1.096 35 N HN 0.724 nan 8.380 nan 0.000 0.525 36 E N -0.608 119.626 120.200 0.058 0.000 2.058 36 E HA -0.165 4.188 4.350 0.004 0.000 0.194 36 E C 0.604 177.224 176.600 0.033 0.000 0.997 36 E CA 1.210 57.632 56.400 0.037 0.000 0.801 36 E CB -0.111 29.595 29.700 0.011 0.000 0.746 36 E HN 0.594 nan 8.360 nan 0.000 0.450 37 E N 0.807 121.023 120.200 0.028 0.000 2.405 37 E HA -0.077 4.275 4.350 0.004 0.000 0.194 37 E C -0.081 176.539 176.600 0.033 0.000 1.149 37 E CA -0.162 56.253 56.400 0.024 0.000 0.933 37 E CB -0.155 29.556 29.700 0.019 0.000 1.028 37 E HN 0.211 nan 8.360 nan 0.000 0.487 38 N N 1.381 120.107 118.700 0.045 0.000 2.690 38 N HA -0.198 4.544 4.740 0.004 0.000 0.249 38 N C -0.860 174.675 175.510 0.042 0.000 1.125 38 N CA 1.221 54.295 53.050 0.041 0.000 0.794 38 N CB -0.782 37.715 38.487 0.016 0.000 1.152 38 N HN 0.457 nan 8.380 nan 0.000 0.571 39 E N -0.128 120.114 120.200 0.070 0.000 2.216 39 E HA 0.490 4.842 4.350 0.004 0.000 0.279 39 E C 0.886 177.572 176.600 0.143 0.000 0.997 39 E CA -0.395 56.049 56.400 0.074 0.000 0.817 39 E CB 0.866 30.609 29.700 0.073 0.000 1.096 39 E HN 0.267 nan 8.360 nan 0.000 0.393 40 G N 1.578 110.410 108.800 0.053 0.000 2.441 40 G HA2 0.230 4.193 3.960 0.004 0.000 0.243 40 G HA3 0.230 4.193 3.960 0.004 0.000 0.243 40 G C -0.048 174.926 174.900 0.123 0.000 1.281 40 G CA -0.167 44.938 45.100 0.009 0.000 0.854 40 G HN 0.664 nan 8.290 nan 0.000 0.560 41 F N -1.407 118.534 119.950 -0.014 0.000 2.964 41 F HA 0.538 5.066 4.527 0.002 0.000 0.371 41 F C 0.115 175.911 175.800 -0.007 0.000 1.026 41 F CA -1.227 56.771 58.000 -0.003 0.000 1.106 41 F CB 0.124 39.116 39.000 -0.014 0.000 1.135 41 F HN 0.543 nan 8.300 nan 0.000 0.557 42 c N 0.586 118.775 118.600 -0.685 0.000 3.311 42 c HA 0.805 5.377 4.570 0.004 0.000 0.325 42 c C 0.586 174.471 174.090 -0.342 0.000 1.352 42 c CA -0.428 55.617 56.329 -0.473 0.000 1.308 42 c CB 1.207 43.332 42.510 -0.641 0.000 1.619 42 c HN 0.708 nan 8.230 nan 0.000 0.469 43 G N -0.123 108.582 108.800 -0.159 0.000 2.705 43 G HA2 0.849 4.812 3.960 0.004 0.000 0.299 43 G HA3 0.849 4.812 3.960 0.004 0.000 0.299 43 G C -0.392 174.477 174.900 -0.053 0.000 1.315 43 G CA 0.115 45.190 45.100 -0.043 0.000 1.045 43 G HN 1.366 nan 8.290 nan 0.000 0.517 44 G N -2.154 106.666 108.800 0.033 0.000 2.608 44 G HA2 0.555 4.518 3.960 0.004 0.000 0.291 44 G HA3 0.555 4.518 3.960 0.004 0.000 0.291 44 G C -1.393 173.582 174.900 0.126 0.000 1.425 44 G CA -0.381 44.756 45.100 0.062 0.000 0.787 44 G HN 0.680 nan 8.290 nan 0.000 0.484 45 T N 1.135 115.778 114.554 0.147 0.000 2.809 45 T HA 0.457 4.809 4.350 0.004 0.000 0.284 45 T C 0.334 175.143 174.700 0.183 0.000 0.992 45 T CA -0.212 61.999 62.100 0.185 0.000 0.957 45 T CB 1.174 70.145 68.868 0.171 0.000 0.942 45 T HN 0.441 nan 8.240 nan 0.000 0.439 46 I N 3.822 124.510 120.570 0.198 0.000 2.668 46 I HA 0.042 4.214 4.170 0.004 0.000 0.285 46 I C 0.990 177.213 176.117 0.177 0.000 1.168 46 I CA 0.238 61.652 61.300 0.189 0.000 1.424 46 I CB 0.503 38.611 38.000 0.180 0.000 1.377 46 I HN 0.620 nan 8.210 nan 0.000 0.560 47 L N 5.040 126.385 121.223 0.202 0.000 2.609 47 L HA 0.190 4.533 4.340 0.004 0.000 0.230 47 L C 0.724 177.725 176.870 0.218 0.000 1.064 47 L CA 0.190 55.139 54.840 0.183 0.000 0.873 47 L CB 0.104 42.279 42.059 0.193 0.000 1.139 47 L HN 0.835 nan 8.230 nan 0.000 0.490 48 S N -1.899 113.991 115.700 0.317 0.000 2.694 48 S HA 0.074 4.546 4.470 0.004 0.000 0.273 48 S C 0.406 175.271 174.600 0.442 0.000 1.180 48 S CA -0.235 58.215 58.200 0.416 0.000 0.864 48 S CB 1.033 64.449 63.200 0.360 0.000 1.198 48 S HN 0.233 nan 8.310 nan 0.000 0.499 49 E N 0.198 120.542 120.200 0.241 0.000 2.153 49 E HA -0.089 4.264 4.350 0.004 0.000 0.194 49 E C 0.789 177.199 176.600 -0.317 0.000 0.988 49 E CA 1.231 57.490 56.400 -0.236 0.000 0.811 49 E CB -0.430 28.954 29.700 -0.527 0.000 0.746 49 E HN 0.552 nan 8.360 nan 0.000 0.466 50 F N -0.432 119.489 119.950 -0.048 0.000 2.731 50 F HA 0.267 4.796 4.527 0.004 0.000 0.298 50 F C 0.069 175.635 175.800 -0.391 0.000 1.106 50 F CA 0.013 57.861 58.000 -0.253 0.000 1.329 50 F CB 0.482 39.257 39.000 -0.375 0.000 1.100 50 F HN -0.118 nan 8.300 nan 0.000 0.592 51 Y N 0.293 120.714 120.300 0.200 0.000 2.446 51 Y HA 0.556 5.108 4.550 0.004 0.000 0.345 51 Y C -0.148 175.834 175.900 0.137 0.000 0.984 51 Y CA -1.445 56.748 58.100 0.157 0.000 1.058 51 Y CB 1.513 40.055 38.460 0.136 0.000 1.220 51 Y HN -0.367 nan 8.280 nan 0.000 0.455 52 I N 4.331 125.073 120.570 0.285 0.000 2.465 52 I HA 0.256 4.428 4.170 0.004 0.000 0.291 52 I C -0.906 175.344 176.117 0.222 0.000 1.014 52 I CA -0.869 60.560 61.300 0.216 0.000 1.093 52 I CB 1.685 39.785 38.000 0.166 0.000 1.267 52 I HN 0.430 nan 8.210 nan 0.000 0.431 53 L N 5.852 127.192 121.223 0.195 0.000 2.312 53 L HA 0.687 5.029 4.340 0.004 0.000 0.281 53 L C 0.116 177.063 176.870 0.128 0.000 1.070 53 L CA 0.903 55.852 54.840 0.182 0.000 0.805 53 L CB 1.463 43.632 42.059 0.184 0.000 1.174 53 L HN 0.839 nan 8.230 nan 0.000 0.434 54 T N 2.861 117.471 114.554 0.093 0.000 2.626 54 T HA 0.793 5.145 4.350 0.004 0.000 0.299 54 T C -1.442 173.228 174.700 -0.051 0.000 1.181 54 T CA -0.057 62.048 62.100 0.009 0.000 1.053 54 T CB 0.883 69.726 68.868 -0.041 0.000 1.566 54 T HN 0.877 nan 8.240 nan 0.000 0.486 55 A N 0.447 123.168 122.820 -0.164 0.000 2.306 55 A HA 0.749 5.072 4.320 0.004 0.000 0.314 55 A C 1.403 178.768 177.584 -0.365 0.000 1.164 55 A CA 0.225 52.113 52.037 -0.249 0.000 0.822 55 A CB 0.507 19.287 19.000 -0.367 0.000 1.130 55 A HN 1.205 nan 8.150 nan 0.000 0.496 56 A N 1.101 123.655 122.820 -0.443 0.000 2.019 56 A HA -0.155 4.168 4.320 0.004 0.000 0.219 56 A C 1.741 178.871 177.584 -0.758 0.000 1.164 56 A CA 1.761 53.427 52.037 -0.618 0.000 0.644 56 A CB -0.954 17.539 19.000 -0.844 0.000 0.805 56 A HN 1.084 nan 8.150 nan 0.000 0.449 57 H N -2.205 116.370 119.070 -0.825 0.000 2.559 57 H HA -0.020 4.538 4.556 0.004 0.000 0.273 57 H C 1.603 176.922 175.328 -0.015 0.000 1.000 57 H CA 1.177 56.955 56.048 -0.449 0.000 1.195 57 H CB -0.547 28.989 29.762 -0.376 0.000 1.368 57 H HN 0.413 nan 8.280 nan 0.000 0.592 58 c N 1.089 119.427 118.600 -0.437 0.000 2.468 58 c HA 0.077 4.649 4.570 0.004 0.000 0.277 58 c C 2.653 176.736 174.090 -0.013 0.000 1.400 58 c CA 0.055 56.262 56.329 -0.204 0.000 1.770 58 c CB -0.783 41.517 42.510 -0.349 0.000 1.905 58 c HN 0.518 nan 8.230 nan 0.000 0.519 59 L N -1.135 120.049 121.223 -0.065 0.000 2.610 59 L HA 0.001 4.344 4.340 0.004 0.000 0.232 59 L C 0.178 176.922 176.870 -0.209 0.000 1.149 59 L CA 0.735 55.510 54.840 -0.108 0.000 0.872 59 L CB -0.522 41.429 42.059 -0.180 0.000 0.992 59 L HN 0.377 nan 8.230 nan 0.000 0.447 60 Y N 0.786 121.107 120.300 0.034 0.000 2.793 60 Y HA 0.527 5.079 4.550 0.004 0.000 0.374 60 Y C 1.143 177.055 175.900 0.020 0.000 1.135 60 Y CA -1.250 56.881 58.100 0.051 0.000 1.451 60 Y CB -0.519 37.991 38.460 0.084 0.000 1.541 60 Y HN 0.045 nan 8.280 nan 0.000 0.546 61 A N 0.869 123.560 122.820 -0.215 0.000 2.592 61 A HA -0.214 4.109 4.320 0.004 0.000 0.234 61 A C 1.291 178.872 177.584 -0.006 0.000 1.049 61 A CA 0.795 52.700 52.037 -0.220 0.000 0.874 61 A CB 0.299 18.977 19.000 -0.537 0.000 0.896 61 A HN 0.821 nan 8.150 nan 0.000 0.466 62 K N 1.026 121.434 120.400 0.014 0.000 2.099 62 K HA 0.026 4.348 4.320 0.004 0.000 0.203 62 K C 0.617 177.258 176.600 0.068 0.000 1.047 62 K CA 0.908 57.220 56.287 0.042 0.000 0.963 62 K CB 0.105 32.606 32.500 0.002 0.000 0.759 62 K HN 0.721 nan 8.250 nan 0.000 0.451 63 R N 1.068 121.594 120.500 0.044 0.000 2.229 63 R HA 0.269 4.612 4.340 0.004 0.000 0.328 63 R C -0.959 175.418 176.300 0.127 0.000 1.009 63 R CA -0.415 55.686 56.100 0.003 0.000 0.864 63 R CB 0.610 30.901 30.300 -0.015 0.000 1.085 63 R HN 0.017 nan 8.270 nan 0.000 0.453 64 F N -0.350 119.635 119.950 0.057 0.000 2.662 64 F HA 0.671 5.199 4.527 0.002 0.000 0.312 64 F C -1.076 174.785 175.800 0.102 0.000 1.113 64 F CA -1.343 56.735 58.000 0.131 0.000 0.951 64 F CB 1.292 40.476 39.000 0.307 0.000 1.344 64 F HN 0.003 nan 8.300 nan 0.000 0.462 65 K N 0.774 121.369 120.400 0.325 0.000 2.349 65 K HA 0.773 5.096 4.320 0.004 0.000 0.243 65 K C -1.610 175.158 176.600 0.280 0.000 1.058 65 K CA -1.039 55.362 56.287 0.190 0.000 0.871 65 K CB 2.420 34.982 32.500 0.103 0.000 1.337 65 K HN 0.570 nan 8.250 nan 0.000 0.469 66 V N 1.584 121.614 119.914 0.193 0.000 2.407 66 V HA 0.388 4.511 4.120 0.004 0.000 0.291 66 V C -0.027 176.150 176.094 0.139 0.000 1.018 66 V CA -0.839 61.565 62.300 0.174 0.000 0.842 66 V CB 1.517 33.449 31.823 0.181 0.000 0.996 66 V HN 0.501 nan 8.190 nan 0.000 0.426 67 R N 3.389 123.940 120.500 0.085 0.000 2.368 67 R HA 0.776 5.119 4.340 0.004 0.000 0.302 67 R C -0.712 175.639 176.300 0.085 0.000 1.002 67 R CA -0.271 55.866 56.100 0.063 0.000 0.929 67 R CB 1.766 32.056 30.300 -0.016 0.000 1.073 67 R HN 0.682 nan 8.270 nan 0.000 0.464 68 V N 0.108 120.088 119.914 0.110 0.000 3.074 68 V HA 0.771 4.893 4.120 0.004 0.000 0.314 68 V C 0.586 176.735 176.094 0.091 0.000 1.117 68 V CA 0.011 62.379 62.300 0.112 0.000 1.014 68 V CB 1.558 33.458 31.823 0.129 0.000 1.057 68 V HN 0.931 nan 8.190 nan 0.000 0.438 69 G N 0.907 109.754 108.800 0.079 0.000 2.162 69 G HA2 -0.216 3.746 3.960 0.004 0.000 0.260 69 G HA3 -0.216 3.746 3.960 0.004 0.000 0.260 69 G C -0.171 174.766 174.900 0.062 0.000 0.976 69 G CA 0.594 45.727 45.100 0.054 0.000 0.655 69 G HN 1.189 nan 8.290 nan 0.000 0.533 70 D N -0.918 119.547 120.400 0.108 0.000 2.175 70 D HA 0.720 5.362 4.640 0.004 0.000 0.248 70 D C 1.365 177.857 176.300 0.320 0.000 1.047 70 D CA -0.653 53.431 54.000 0.141 0.000 0.883 70 D CB 0.646 41.459 40.800 0.022 0.000 1.180 70 D HN 0.202 nan 8.370 nan 0.000 0.438 71 R N 1.437 122.094 120.500 0.261 0.000 2.556 71 R HA 0.192 4.534 4.340 0.004 0.000 0.276 71 R C -0.157 176.338 176.300 0.326 0.000 0.931 71 R CA -0.284 55.972 56.100 0.261 0.000 1.061 71 R CB 0.574 30.907 30.300 0.054 0.000 1.432 71 R HN 0.210 nan 8.270 nan 0.000 0.547 72 N N 0.793 119.634 118.700 0.236 0.000 2.581 72 N HA 0.008 4.750 4.740 0.004 0.000 0.279 72 N C 0.446 175.998 175.510 0.070 0.000 1.124 72 N CA 0.053 53.196 53.050 0.154 0.000 0.833 72 N CB 1.675 40.210 38.487 0.080 0.000 1.338 72 N HN 0.020 nan 8.380 nan 0.000 0.533 73 T N 0.132 114.706 114.554 0.033 0.000 2.777 73 T HA -0.034 4.318 4.350 0.004 0.000 0.266 73 T C 1.227 175.912 174.700 -0.024 0.000 1.040 73 T CA 1.145 63.203 62.100 -0.070 0.000 1.141 73 T CB -0.064 68.713 68.868 -0.151 0.000 0.868 73 T HN 0.470 nan 8.240 nan 0.000 0.444 74 E N 0.628 120.832 120.200 0.007 0.000 2.058 74 E HA -0.084 4.268 4.350 0.004 0.000 0.194 74 E C 0.952 177.556 176.600 0.006 0.000 0.997 74 E CA 0.870 57.275 56.400 0.008 0.000 0.801 74 E CB 0.016 29.727 29.700 0.019 0.000 0.746 74 E HN 0.423 nan 8.360 nan 0.000 0.450 75 Q N 1.224 121.032 119.800 0.013 0.000 2.278 75 Q HA 0.112 4.454 4.340 0.004 0.000 0.257 75 Q C -1.318 174.686 176.000 0.006 0.000 0.928 75 Q CA 0.038 55.846 55.803 0.009 0.000 0.932 75 Q CB 1.166 29.911 28.738 0.013 0.000 1.221 75 Q HN -0.020 nan 8.270 nan 0.000 0.434 76 E N 3.010 123.210 120.200 0.000 0.000 2.283 76 E HA 0.191 4.544 4.350 0.004 0.000 0.278 76 E C -0.335 176.265 176.600 0.001 0.000 1.027 76 E CA -0.281 56.117 56.400 -0.003 0.000 0.843 76 E CB 1.028 30.723 29.700 -0.008 0.000 1.062 76 E HN 0.594 nan 8.360 nan 0.000 0.401 77 E N 0.906 121.107 120.200 0.003 0.000 2.450 77 E HA 0.374 4.726 4.350 0.004 0.000 0.248 77 E C -0.001 176.599 176.600 0.001 0.000 0.930 77 E CA -1.080 55.322 56.400 0.003 0.000 0.854 77 E CB 0.709 30.413 29.700 0.007 0.000 1.355 77 E HN 0.502 nan 8.360 nan 0.000 0.402 78 G N -0.961 107.840 108.800 0.001 0.000 2.391 78 G HA2 0.433 4.396 3.960 0.004 0.000 0.305 78 G HA3 0.433 4.396 3.960 0.004 0.000 0.305 78 G C 0.556 175.457 174.900 0.003 0.000 1.072 78 G CA 0.373 45.473 45.100 -0.000 0.000 1.016 78 G HN 0.556 nan 8.290 nan 0.000 0.418 79 G N 2.296 111.099 108.800 0.004 0.000 2.738 79 G HA2 -0.163 3.799 3.960 0.004 0.000 0.195 79 G HA3 -0.163 3.799 3.960 0.004 0.000 0.195 79 G C 0.199 175.110 174.900 0.019 0.000 1.001 79 G CA -0.318 44.789 45.100 0.011 0.000 0.759 79 G HN 0.664 nan 8.290 nan 0.000 0.494 80 E N 0.543 120.751 120.200 0.014 0.000 2.408 80 E HA 0.624 4.976 4.350 0.004 0.000 0.259 80 E C 0.396 177.002 176.600 0.011 0.000 1.110 80 E CA 0.871 57.281 56.400 0.017 0.000 0.929 80 E CB 1.197 30.899 29.700 0.004 0.000 0.971 80 E HN 1.097 nan 8.360 nan 0.000 0.438 81 A N 1.112 123.945 122.820 0.022 0.000 2.589 81 A HA 0.526 4.849 4.320 0.004 0.000 0.296 81 A C -1.433 176.150 177.584 -0.003 0.000 1.062 81 A CA -0.727 51.303 52.037 -0.012 0.000 0.686 81 A CB 1.325 20.327 19.000 0.004 0.000 1.282 81 A HN 0.302 nan 8.150 nan 0.000 0.404 82 V N 3.168 123.022 119.914 -0.099 0.000 2.513 82 V HA 0.530 4.652 4.120 0.004 0.000 0.299 82 V C -0.588 175.378 176.094 -0.213 0.000 1.035 82 V CA -0.482 61.779 62.300 -0.064 0.000 0.889 82 V CB 1.632 33.430 31.823 -0.041 0.000 0.988 82 V HN 0.882 nan 8.190 nan 0.000 0.440 83 H N 2.881 121.955 119.070 0.006 0.000 2.609 83 H HA 0.415 4.974 4.556 0.004 0.000 0.344 83 H C -0.483 174.847 175.328 0.004 0.000 1.040 83 H CA -0.540 55.506 56.048 -0.002 0.000 1.216 83 H CB 2.034 31.794 29.762 -0.004 0.000 1.529 83 H HN 0.696 nan 8.280 nan 0.000 0.519 84 E N 1.688 121.932 120.200 0.073 0.000 2.392 84 E HA 0.179 4.532 4.350 0.004 0.000 0.259 84 E C -0.227 176.387 176.600 0.024 0.000 1.108 84 E CA -0.573 55.841 56.400 0.023 0.000 0.916 84 E CB 1.649 31.342 29.700 -0.012 0.000 0.989 84 E HN 0.158 nan 8.360 nan 0.000 0.432 85 V N 2.653 122.535 119.914 -0.053 0.000 2.406 85 V HA -0.003 4.120 4.120 0.004 0.000 0.272 85 V C 1.144 177.196 176.094 -0.070 0.000 1.043 85 V CA 0.185 62.443 62.300 -0.070 0.000 0.915 85 V CB 1.129 32.829 31.823 -0.205 0.000 0.988 85 V HN 0.775 nan 8.190 nan 0.000 0.466 86 E N 4.001 124.179 120.200 -0.037 0.000 2.024 86 E HA 0.036 4.389 4.350 0.004 0.000 0.190 86 E C -0.060 176.510 176.600 -0.050 0.000 0.974 86 E CA 0.807 57.180 56.400 -0.044 0.000 0.810 86 E CB 0.610 30.283 29.700 -0.045 0.000 0.775 86 E HN 0.522 nan 8.360 nan 0.000 0.453 87 V N 1.922 121.813 119.914 -0.038 0.000 2.540 87 V HA 0.309 4.431 4.120 0.004 0.000 0.302 87 V C -0.381 175.728 176.094 0.025 0.000 1.035 87 V CA -0.864 61.428 62.300 -0.013 0.000 0.873 87 V CB 1.777 33.598 31.823 -0.005 0.000 0.992 87 V HN 0.015 nan 8.190 nan 0.000 0.428 88 V N 5.880 125.814 119.914 0.033 0.000 2.370 88 V HA 0.466 4.588 4.120 0.004 0.000 0.279 88 V C -0.171 175.981 176.094 0.098 0.000 1.029 88 V CA -0.198 62.152 62.300 0.083 0.000 0.870 88 V CB 1.305 33.173 31.823 0.074 0.000 0.984 88 V HN 0.707 nan 8.190 nan 0.000 0.451 89 I N 5.615 126.270 120.570 0.141 0.000 2.371 89 I HA 0.434 4.606 4.170 0.004 0.000 0.282 89 I C 0.023 176.323 176.117 0.304 0.000 1.031 89 I CA -0.286 61.109 61.300 0.157 0.000 1.180 89 I CB 1.011 39.048 38.000 0.062 0.000 1.336 89 I HN 0.527 nan 8.210 nan 0.000 0.467 90 K N 5.695 126.264 120.400 0.281 0.000 2.182 90 K HA 0.299 4.622 4.320 0.004 0.000 0.262 90 K C -0.056 176.763 176.600 0.364 0.000 0.957 90 K CA -0.648 55.803 56.287 0.273 0.000 0.842 90 K CB 1.018 33.606 32.500 0.148 0.000 1.099 90 K HN 0.494 nan 8.250 nan 0.000 0.438 91 H N 3.660 122.794 119.070 0.108 0.000 3.034 91 H HA -0.078 4.481 4.556 0.004 0.000 0.324 91 H C 0.599 175.984 175.328 0.095 0.000 1.015 91 H CA 1.472 57.487 56.048 -0.054 0.000 1.429 91 H CB 0.674 30.119 29.762 -0.528 0.000 1.429 91 H HN 0.893 nan 8.280 nan 0.000 0.585 92 N N 3.897 122.628 118.700 0.053 0.000 2.520 92 N HA -0.098 4.644 4.740 0.004 0.000 0.185 92 N C 0.723 176.297 175.510 0.107 0.000 1.068 92 N CA 0.380 53.489 53.050 0.098 0.000 0.911 92 N CB 0.204 38.714 38.487 0.038 0.000 0.961 92 N HN 0.488 nan 8.380 nan 0.000 0.446 93 R N -0.486 120.132 120.500 0.197 0.000 2.362 93 R HA 0.132 4.475 4.340 0.004 0.000 0.227 93 R C -0.344 175.938 176.300 -0.030 0.000 0.905 93 R CA -0.448 55.555 56.100 -0.162 0.000 1.067 93 R CB 0.049 29.785 30.300 -0.939 0.000 1.078 93 R HN 0.168 nan 8.270 nan 0.000 0.516 94 F N 1.611 121.591 119.950 0.051 0.000 2.518 94 F HA 0.099 4.629 4.527 0.004 0.000 0.359 94 F C 0.181 175.977 175.800 -0.007 0.000 1.118 94 F CA 0.740 58.769 58.000 0.048 0.000 1.287 94 F CB 0.990 40.011 39.000 0.034 0.000 1.132 94 F HN -0.264 nan 8.300 nan 0.000 0.587 95 T N 5.294 119.125 114.554 -1.205 0.000 2.956 95 T HA 0.208 4.561 4.350 0.004 0.000 0.312 95 T C 0.491 174.380 174.700 -1.352 0.000 1.151 95 T CA -0.779 60.701 62.100 -1.034 0.000 1.024 95 T CB 1.615 70.225 68.868 -0.430 0.000 1.140 95 T HN 0.833 nan 8.240 nan 0.000 0.473 96 K N 1.459 121.280 120.400 -0.965 0.000 2.280 96 K HA -0.071 4.251 4.320 0.004 0.000 0.202 96 K C 1.913 178.346 176.600 -0.277 0.000 1.047 96 K CA 1.146 57.074 56.287 -0.599 0.000 0.942 96 K CB 0.118 32.407 32.500 -0.352 0.000 0.739 96 K HN 0.716 nan 8.250 nan 0.000 0.457 97 E N 0.153 120.182 120.200 -0.285 0.000 2.085 97 E HA -0.195 4.158 4.350 0.004 0.000 0.194 97 E C 1.341 177.861 176.600 -0.133 0.000 0.994 97 E CA 1.891 58.195 56.400 -0.161 0.000 0.801 97 E CB 0.180 29.793 29.700 -0.146 0.000 0.743 97 E HN 0.385 nan 8.360 nan 0.000 0.453 98 T N -4.379 110.066 114.554 -0.182 0.000 2.959 98 T HA 0.029 4.381 4.350 0.004 0.000 0.254 98 T C 0.424 175.056 174.700 -0.113 0.000 1.003 98 T CA 0.138 62.163 62.100 -0.126 0.000 0.950 98 T CB -0.139 68.685 68.868 -0.074 0.000 1.090 98 T HN 0.243 nan 8.240 nan 0.000 0.503 99 Y N 1.360 121.401 120.300 -0.433 0.000 4.538 99 Y HA -0.165 4.387 4.550 0.003 0.000 0.225 99 Y C 0.401 176.279 175.900 -0.036 0.000 1.074 99 Y CA 0.424 58.349 58.100 -0.292 0.000 1.942 99 Y CB -2.123 36.028 38.460 -0.515 0.000 1.618 99 Y HN 0.415 nan 8.280 nan 0.000 0.642 100 D N -0.588 119.837 120.400 0.041 0.000 2.344 100 D HA 0.262 4.905 4.640 0.004 0.000 0.244 100 D C 0.501 176.943 176.300 0.236 0.000 1.134 100 D CA 0.236 54.303 54.000 0.113 0.000 0.930 100 D CB 0.129 41.020 40.800 0.152 0.000 1.175 100 D HN 0.047 nan 8.370 nan 0.000 0.437 101 F N -0.055 119.912 119.950 0.029 0.000 3.074 101 F HA -0.229 4.300 4.527 0.004 0.000 0.287 101 F C 0.469 176.172 175.800 -0.162 0.000 0.932 101 F CA 0.299 58.138 58.000 -0.268 0.000 0.995 101 F CB -1.325 37.404 39.000 -0.450 0.000 0.966 101 F HN 0.290 nan 8.300 nan 0.000 0.721 102 D N 2.154 122.587 120.400 0.055 0.000 2.619 102 D HA 0.468 5.110 4.640 0.004 0.000 0.224 102 D C -0.038 176.160 176.300 -0.170 0.000 1.133 102 D CA 0.332 54.375 54.000 0.072 0.000 1.017 102 D CB -0.013 40.957 40.800 0.283 0.000 1.077 102 D HN 0.456 nan 8.370 nan 0.000 0.503 103 I N 0.562 120.940 120.570 -0.319 0.000 2.775 103 I HA 0.653 4.825 4.170 0.004 0.000 0.295 103 I C -1.952 174.036 176.117 -0.214 0.000 1.287 103 I CA -0.565 60.542 61.300 -0.322 0.000 1.029 103 I CB 1.745 39.371 38.000 -0.622 0.000 1.282 103 I HN 0.199 nan 8.210 nan 0.000 0.426 104 A N 5.798 128.627 122.820 0.016 0.000 2.594 104 A HA 0.829 5.152 4.320 0.004 0.000 0.295 104 A C -2.011 175.762 177.584 0.316 0.000 1.071 104 A CA -0.512 51.661 52.037 0.226 0.000 0.685 104 A CB 1.992 21.048 19.000 0.093 0.000 1.285 104 A HN 0.431 nan 8.150 nan 0.000 0.405 105 V N 1.446 121.581 119.914 0.367 0.000 2.680 105 V HA 0.599 4.721 4.120 0.004 0.000 0.309 105 V C -0.682 175.568 176.094 0.261 0.000 1.052 105 V CA -0.420 62.052 62.300 0.287 0.000 0.908 105 V CB 1.604 33.550 31.823 0.206 0.000 1.001 105 V HN 0.741 nan 8.190 nan 0.000 0.431 106 L N 4.122 125.506 121.223 0.269 0.000 2.346 106 L HA 0.673 5.015 4.340 0.004 0.000 0.276 106 L C -0.098 176.862 176.870 0.149 0.000 1.006 106 L CA -0.613 54.352 54.840 0.207 0.000 0.817 106 L CB 1.731 43.908 42.059 0.196 0.000 1.272 106 L HN 0.548 nan 8.230 nan 0.000 0.421 107 R N 3.099 123.602 120.500 0.004 0.000 2.229 107 R HA 0.600 4.942 4.340 0.004 0.000 0.328 107 R C -0.921 175.323 176.300 -0.094 0.000 1.009 107 R CA -0.560 55.369 56.100 -0.286 0.000 0.864 107 R CB 0.825 30.915 30.300 -0.349 0.000 1.085 107 R HN 0.617 nan 8.270 nan 0.000 0.453 108 L N 4.272 125.488 121.223 -0.013 0.000 2.439 108 L HA 0.217 4.560 4.340 0.004 0.000 0.261 108 L C 1.504 178.479 176.870 0.174 0.000 1.153 108 L CA -0.288 54.601 54.840 0.082 0.000 0.808 108 L CB 0.833 42.912 42.059 0.033 0.000 1.126 108 L HN 0.682 nan 8.230 nan 0.000 0.460 109 K N -0.257 120.224 120.400 0.135 0.000 2.155 109 K HA -0.026 4.296 4.320 0.004 0.000 0.203 109 K C 0.214 176.953 176.600 0.232 0.000 1.052 109 K CA 1.047 57.414 56.287 0.134 0.000 0.948 109 K CB 0.128 32.666 32.500 0.064 0.000 0.728 109 K HN 0.814 nan 8.250 nan 0.000 0.448 110 T N 0.174 114.856 114.554 0.213 0.000 2.881 110 T HA 0.332 4.684 4.350 0.004 0.000 0.290 110 T C -2.926 171.714 174.700 -0.099 0.000 1.000 110 T CA -2.415 59.763 62.100 0.129 0.000 0.978 110 T CB 2.201 71.139 68.868 0.117 0.000 0.997 110 T HN -0.180 nan 8.240 nan 0.000 0.443 111 P HA 0.250 nan 4.420 nan 0.000 0.268 111 P C -0.040 176.937 177.300 -0.539 0.000 1.205 111 P CA -0.451 62.045 63.100 -1.007 0.000 0.771 111 P CB 0.646 31.724 31.700 -1.036 0.000 0.858 112 I N 1.930 122.103 120.570 -0.663 0.000 2.692 112 I HA 0.032 4.204 4.170 0.004 0.000 0.284 112 I C 0.947 176.778 176.117 -0.477 0.000 1.159 112 I CA 0.552 61.559 61.300 -0.489 0.000 1.423 112 I CB 0.017 37.811 38.000 -0.344 0.000 1.380 112 I HN 0.225 nan 8.210 nan 0.000 0.580 113 T N 6.735 121.154 114.554 -0.225 0.000 2.738 113 T HA 0.347 4.699 4.350 0.004 0.000 0.298 113 T C -0.119 174.543 174.700 -0.065 0.000 0.962 113 T CA -0.383 61.590 62.100 -0.212 0.000 0.972 113 T CB -0.108 68.715 68.868 -0.076 0.000 0.928 113 T HN 0.076 nan 8.240 nan 0.000 0.474 114 F N 4.535 124.474 119.950 -0.019 0.000 2.506 114 F HA 0.491 5.020 4.527 0.003 0.000 0.351 114 F C 1.376 177.172 175.800 -0.006 0.000 1.136 114 F CA -0.764 57.231 58.000 -0.008 0.000 1.298 114 F CB 0.297 39.297 39.000 0.001 0.000 1.145 114 F HN 0.571 nan 8.300 nan 0.000 0.593 115 R N 1.495 122.115 120.500 0.200 0.000 2.855 115 R HA 0.457 4.800 4.340 0.004 0.000 0.274 115 R C -1.270 175.055 176.300 0.043 0.000 0.997 115 R CA -1.231 54.925 56.100 0.093 0.000 0.856 115 R CB 0.682 31.024 30.300 0.069 0.000 1.378 115 R HN 0.429 nan 8.270 nan 0.000 0.462 116 M N 2.630 122.239 119.600 0.014 0.000 2.290 116 M HA 0.089 4.571 4.480 0.004 0.000 0.356 116 M C -0.236 176.043 176.300 -0.034 0.000 1.448 116 M CA 1.174 56.462 55.300 -0.020 0.000 0.993 116 M CB -0.556 32.034 32.600 -0.018 0.000 1.934 116 M HN 0.740 nan 8.290 nan 0.000 0.461 117 N N 1.886 120.535 118.700 -0.085 0.000 2.909 117 N HA -0.145 4.598 4.740 0.004 0.000 0.242 117 N C -1.333 174.122 175.510 -0.092 0.000 0.975 117 N CA 1.135 54.114 53.050 -0.118 0.000 0.921 117 N CB -1.244 37.197 38.487 -0.076 0.000 1.112 117 N HN 0.505 nan 8.380 nan 0.000 0.581 118 V N -0.089 119.799 119.914 -0.043 0.000 2.445 118 V HA 0.872 4.995 4.120 0.004 0.000 0.283 118 V C -0.049 176.046 176.094 0.002 0.000 1.014 118 V CA -0.125 62.190 62.300 0.024 0.000 0.852 118 V CB 1.543 33.438 31.823 0.120 0.000 1.021 118 V HN 0.384 nan 8.190 nan 0.000 0.435 119 A N 6.614 129.347 122.820 -0.145 0.000 2.597 119 A HA 0.970 5.293 4.320 0.004 0.000 0.292 119 A C -3.338 174.079 177.584 -0.279 0.000 1.057 119 A CA -1.190 50.568 52.037 -0.464 0.000 0.674 119 A CB 2.244 21.065 19.000 -0.298 0.000 1.278 119 A HN 0.450 nan 8.150 nan 0.000 0.416 120 P HA 0.522 nan 4.420 nan 0.000 0.281 120 P C -0.173 177.159 177.300 0.053 0.000 1.249 120 P CA 0.029 63.061 63.100 -0.112 0.000 0.810 120 P CB 1.453 33.048 31.700 -0.174 0.000 1.008 121 A N 2.035 124.867 122.820 0.020 0.000 2.322 121 A HA 0.395 4.718 4.320 0.004 0.000 0.269 121 A C 0.111 177.595 177.584 -0.166 0.000 1.094 121 A CA -0.332 51.528 52.037 -0.296 0.000 0.807 121 A CB -0.109 18.583 19.000 -0.513 0.000 1.047 121 A HN 0.627 nan 8.150 nan 0.000 0.487 122 C N 1.492 120.655 119.300 -0.229 0.000 2.463 122 C HA 0.517 4.980 4.460 0.004 0.000 0.380 122 C C 0.942 176.016 174.990 0.139 0.000 1.264 122 C CA -0.449 58.538 59.018 -0.053 0.000 2.161 122 C CB -0.657 26.998 27.740 -0.141 0.000 2.515 122 C HN 0.761 nan 8.230 nan 0.000 0.565 123 L N 1.710 123.034 121.223 0.169 0.000 2.642 123 L HA 0.421 4.764 4.340 0.004 0.000 0.229 123 L C 0.673 177.700 176.870 0.262 0.000 1.179 123 L CA -0.221 54.739 54.840 0.201 0.000 0.834 123 L CB 0.167 42.312 42.059 0.143 0.000 1.515 123 L HN 0.588 nan 8.230 nan 0.000 0.512 124 E N 0.523 120.759 120.200 0.060 0.000 2.191 124 E HA 0.127 4.479 4.350 0.004 0.000 0.278 124 E C 0.377 177.027 176.600 0.083 0.000 0.972 124 E CA -0.333 56.098 56.400 0.051 0.000 0.804 124 E CB 1.679 31.375 29.700 -0.008 0.000 1.110 124 E HN 0.423 nan 8.360 nan 0.000 0.394 125 R N 3.367 123.896 120.500 0.049 0.000 2.080 125 R HA -0.182 4.161 4.340 0.004 0.000 0.236 125 R C 0.674 176.966 176.300 -0.013 0.000 1.137 125 R CA 2.204 58.315 56.100 0.017 0.000 0.943 125 R CB 0.036 30.341 30.300 0.008 0.000 0.846 125 R HN 0.466 nan 8.270 nan 0.000 0.431 126 D N -0.723 119.680 120.400 0.004 0.000 2.117 126 D HA -0.179 4.463 4.640 0.004 0.000 0.198 126 D C 1.382 177.667 176.300 -0.025 0.000 0.982 126 D CA 1.062 55.050 54.000 -0.020 0.000 0.828 126 D CB -0.446 40.353 40.800 -0.002 0.000 0.967 126 D HN 0.399 nan 8.370 nan 0.000 0.464 127 W N 1.732 122.926 121.300 -0.177 0.000 2.388 127 W HA -0.021 4.641 4.660 0.004 0.000 0.294 127 W C 2.252 178.590 176.519 -0.301 0.000 1.212 127 W CA 1.920 59.120 57.345 -0.242 0.000 1.271 127 W CB -0.192 29.108 29.460 -0.266 0.000 1.126 127 W HN -0.051 nan 8.180 nan 0.000 0.535 128 A N 0.202 122.919 122.820 -0.172 0.000 1.898 128 A HA -0.191 4.131 4.320 0.004 0.000 0.216 128 A C 1.934 179.254 177.584 -0.440 0.000 1.181 128 A CA 1.728 53.532 52.037 -0.389 0.000 0.620 128 A CB -0.762 18.147 19.000 -0.152 0.000 0.819 128 A HN 0.316 nan 8.150 nan 0.000 0.442 129 E N 0.670 120.685 120.200 -0.308 0.000 2.051 129 E HA -0.125 4.227 4.350 0.004 0.000 0.192 129 E C 1.706 178.092 176.600 -0.357 0.000 0.991 129 E CA 1.533 57.753 56.400 -0.299 0.000 0.799 129 E CB -0.390 29.188 29.700 -0.203 0.000 0.748 129 E HN 0.675 nan 8.360 nan 0.000 0.449 130 S N 0.669 116.147 115.700 -0.370 0.000 2.767 130 S HA 0.111 4.583 4.470 0.004 0.000 0.253 130 S C 1.019 175.325 174.600 -0.490 0.000 1.082 130 S CA -0.133 57.852 58.200 -0.358 0.000 1.148 130 S CB -0.037 63.004 63.200 -0.265 0.000 0.808 130 S HN 0.114 nan 8.310 nan 0.000 0.466 131 M N 0.226 119.453 119.600 -0.621 0.000 2.808 131 M HA -0.225 4.257 4.480 0.004 0.000 0.153 131 M C 1.223 176.970 176.300 -0.921 0.000 0.687 131 M CA 2.098 56.828 55.300 -0.950 0.000 0.572 131 M CB -3.312 28.859 32.600 -0.716 0.000 2.099 131 M HN 0.800 nan 8.290 nan 0.000 0.295 132 T N -3.291 110.908 114.554 -0.591 0.000 3.069 132 T HA 0.213 4.565 4.350 0.004 0.000 0.252 132 T C 0.858 175.389 174.700 -0.282 0.000 1.053 132 T CA -0.158 61.698 62.100 -0.405 0.000 0.964 132 T CB 0.534 69.211 68.868 -0.319 0.000 1.005 132 T HN 0.386 nan 8.240 nan 0.000 0.532 133 Q N 1.457 121.098 119.800 -0.264 0.000 2.492 133 Q HA 0.239 4.581 4.340 0.004 0.000 0.238 133 Q C 1.280 177.319 176.000 0.065 0.000 1.045 133 Q CA -0.129 55.641 55.803 -0.055 0.000 0.934 133 Q CB 1.053 29.817 28.738 0.042 0.000 1.276 133 Q HN 0.246 nan 8.270 nan 0.000 0.521 134 K N 0.078 120.528 120.400 0.084 0.000 2.026 134 K HA -0.113 4.209 4.320 0.004 0.000 0.208 134 K C 0.680 177.389 176.600 0.181 0.000 1.048 134 K CA 1.628 57.977 56.287 0.103 0.000 0.929 134 K CB 0.175 32.708 32.500 0.054 0.000 0.713 134 K HN 0.829 nan 8.250 nan 0.000 0.439 135 T N -3.345 111.303 114.554 0.156 0.000 2.864 135 T HA 0.644 4.996 4.350 0.004 0.000 0.299 135 T C -0.148 174.519 174.700 -0.056 0.000 1.166 135 T CA -0.747 61.361 62.100 0.013 0.000 1.007 135 T CB 2.111 70.976 68.868 -0.005 0.000 1.219 135 T HN 0.150 nan 8.240 nan 0.000 0.506 136 G N 0.181 108.807 108.800 -0.290 0.000 3.042 136 G HA2 0.707 4.669 3.960 0.004 0.000 0.278 136 G HA3 0.707 4.669 3.960 0.004 0.000 0.278 136 G C -1.371 173.327 174.900 -0.338 0.000 1.371 136 G CA -1.025 43.842 45.100 -0.388 0.000 1.009 136 G HN 0.786 nan 8.290 nan 0.000 0.523 137 I N 0.771 121.114 120.570 -0.377 0.000 2.436 137 I HA 0.466 4.638 4.170 0.004 0.000 0.289 137 I C -0.418 175.599 176.117 -0.168 0.000 1.010 137 I CA -0.819 60.386 61.300 -0.158 0.000 1.098 137 I CB 1.016 39.043 38.000 0.045 0.000 1.266 137 I HN 0.281 nan 8.210 nan 0.000 0.434 138 V N 6.121 126.015 119.914 -0.033 0.000 2.815 138 V HA 0.869 4.991 4.120 0.004 0.000 0.314 138 V C -0.338 175.803 176.094 0.078 0.000 1.064 138 V CA -0.128 62.230 62.300 0.097 0.000 0.952 138 V CB 2.215 34.186 31.823 0.247 0.000 1.020 138 V HN 0.984 nan 8.190 nan 0.000 0.439 139 S N 3.312 119.064 115.700 0.086 0.000 2.550 139 S HA 1.008 5.480 4.470 0.004 0.000 0.270 139 S C -0.490 174.099 174.600 -0.019 0.000 1.145 139 S CA -0.065 58.138 58.200 0.005 0.000 0.852 139 S CB 1.593 64.791 63.200 -0.004 0.000 1.119 139 S HN 2.081 nan 8.310 nan 0.000 0.465 140 G N 0.101 108.826 108.800 -0.125 0.000 2.322 140 G HA2 0.475 4.438 3.960 0.004 0.000 0.295 140 G HA3 0.475 4.438 3.960 0.004 0.000 0.295 140 G C -1.220 173.533 174.900 -0.245 0.000 1.369 140 G CA -0.814 44.208 45.100 -0.129 0.000 0.821 140 G HN 0.577 nan 8.290 nan 0.000 0.536 141 F N 1.479 121.430 119.950 0.003 0.000 2.639 141 F HA 0.396 4.927 4.527 0.006 0.000 0.300 141 F C 1.824 177.631 175.800 0.013 0.000 1.109 141 F CA 0.146 58.148 58.000 0.005 0.000 1.335 141 F CB 0.623 39.622 39.000 -0.001 0.000 1.014 141 F HN 0.625 nan 8.300 nan 0.000 0.537 142 G N 0.453 109.337 108.800 0.141 0.000 2.631 142 G HA2 0.205 4.167 3.960 0.004 0.000 0.271 142 G HA3 0.205 4.167 3.960 0.004 0.000 0.271 142 G C 0.150 175.103 174.900 0.088 0.000 1.302 142 G CA -0.775 44.389 45.100 0.106 0.000 1.002 142 G HN 0.158 nan 8.290 nan 0.000 0.519 143 R N -1.096 119.447 120.500 0.073 0.000 2.698 143 R HA 0.092 4.434 4.340 0.004 0.000 0.266 143 R C 1.431 177.768 176.300 0.061 0.000 1.026 143 R CA 0.869 57.010 56.100 0.068 0.000 1.102 143 R CB 0.227 30.559 30.300 0.054 0.000 0.978 143 R HN 0.649 nan 8.270 nan 0.000 0.436 144 T N -1.670 112.931 114.554 0.078 0.000 3.086 144 T HA 0.043 4.396 4.350 0.004 0.000 0.250 144 T C 0.462 175.242 174.700 0.135 0.000 1.074 144 T CA 0.113 62.261 62.100 0.081 0.000 0.988 144 T CB -0.093 68.817 68.868 0.071 0.000 0.988 144 T HN 0.682 nan 8.240 nan 0.000 0.530 148 K N 0.777 121.217 120.400 0.065 0.000 2.618 148 K HA 0.366 4.689 4.320 0.004 0.000 0.207 148 K C 0.030 176.753 176.600 0.205 0.000 1.058 148 K CA 0.263 56.652 56.287 0.169 0.000 1.086 148 K CB 1.718 34.326 32.500 0.181 0.000 0.827 148 K HN 0.149 nan 8.250 nan 0.000 0.481 149 G N 0.011 108.937 108.800 0.209 0.000 2.753 149 G HA2 0.378 4.340 3.960 0.004 0.000 0.285 149 G HA3 0.378 4.340 3.960 0.004 0.000 0.285 149 G C -0.846 174.111 174.900 0.096 0.000 1.344 149 G CA -0.586 44.600 45.100 0.144 0.000 1.050 149 G HN 0.126 nan 8.290 nan 0.000 0.532 150 E N -0.220 120.027 120.200 0.078 0.000 2.280 150 E HA 0.270 4.623 4.350 0.004 0.000 0.264 150 E C 0.054 176.699 176.600 0.076 0.000 1.064 150 E CA -0.326 56.116 56.400 0.069 0.000 0.900 150 E CB 1.102 30.836 29.700 0.057 0.000 1.123 150 E HN 0.399 nan 8.360 nan 0.000 0.418 151 Q N 0.505 120.353 119.800 0.079 0.000 2.524 151 Q HA 0.084 4.427 4.340 0.004 0.000 0.246 151 Q C -0.195 175.865 176.000 0.100 0.000 1.063 151 Q CA 0.186 56.047 55.803 0.096 0.000 0.945 151 Q CB 0.756 29.557 28.738 0.104 0.000 1.292 151 Q HN 0.339 nan 8.270 nan 0.000 0.518 152 S N -0.470 115.307 115.700 0.127 0.000 2.541 152 S HA 0.179 4.651 4.470 0.004 0.000 0.283 152 S C 0.889 175.601 174.600 0.188 0.000 1.196 152 S CA -0.333 57.943 58.200 0.125 0.000 1.062 152 S CB 1.073 64.332 63.200 0.097 0.000 1.009 152 S HN 0.691 nan 8.310 nan 0.000 0.502 153 T N 1.807 116.449 114.554 0.147 0.000 3.067 153 T HA 0.224 4.577 4.350 0.004 0.000 0.257 153 T C 0.540 175.387 174.700 0.246 0.000 1.105 153 T CA 0.057 62.254 62.100 0.160 0.000 1.104 153 T CB -0.075 68.843 68.868 0.083 0.000 0.925 153 T HN 0.465 nan 8.240 nan 0.000 0.498 154 R N 1.406 122.014 120.500 0.181 0.000 2.349 154 R HA 0.479 4.822 4.340 0.004 0.000 0.299 154 R C -0.520 175.780 176.300 -0.001 0.000 1.027 154 R CA -1.203 54.970 56.100 0.122 0.000 0.958 154 R CB 0.903 31.226 30.300 0.039 0.000 1.047 154 R HN 0.228 nan 8.270 nan 0.000 0.468 155 L N 2.773 123.871 121.223 -0.208 0.000 2.477 155 L HA 0.098 4.440 4.340 0.004 0.000 0.272 155 L C -0.132 176.521 176.870 -0.361 0.000 1.157 155 L CA 0.938 55.337 54.840 -0.734 0.000 0.889 155 L CB 0.101 41.684 42.059 -0.792 0.000 1.158 155 L HN 0.423 nan 8.230 nan 0.000 0.473 156 K N 6.096 126.306 120.400 -0.317 0.000 2.208 156 K HA 0.705 5.027 4.320 0.004 0.000 0.247 156 K C -0.627 175.889 176.600 -0.140 0.000 0.953 156 K CA -0.737 55.451 56.287 -0.165 0.000 0.837 156 K CB 1.916 34.361 32.500 -0.092 0.000 1.131 156 K HN 0.764 nan 8.250 nan 0.000 0.431 157 M N 1.025 120.574 119.600 -0.085 0.000 2.572 157 M HA 0.680 5.163 4.480 0.004 0.000 0.299 157 M C -1.797 174.492 176.300 -0.017 0.000 1.205 157 M CA -1.169 54.102 55.300 -0.050 0.000 0.876 157 M CB 1.945 34.512 32.600 -0.055 0.000 1.728 157 M HN 0.463 nan 8.290 nan 0.000 0.458 158 L N 1.193 122.418 121.223 0.003 0.000 2.526 158 L HA 0.522 4.865 4.340 0.004 0.000 0.263 158 L C -1.379 175.496 176.870 0.008 0.000 0.943 158 L CA -0.002 54.845 54.840 0.012 0.000 0.859 158 L CB 2.487 44.561 42.059 0.025 0.000 1.313 158 L HN 0.979 nan 8.230 nan 0.000 0.406 159 E N 3.103 123.307 120.200 0.007 0.000 2.290 159 E HA 0.524 4.877 4.350 0.004 0.000 0.277 159 E C -1.000 175.594 176.600 -0.010 0.000 1.035 159 E CA -0.445 55.950 56.400 -0.008 0.000 0.873 159 E CB 0.959 30.663 29.700 0.006 0.000 1.029 159 E HN 0.553 nan 8.360 nan 0.000 0.419 160 V N 2.669 122.555 119.914 -0.046 0.000 2.444 160 V HA 0.527 4.650 4.120 0.004 0.000 0.294 160 V C -2.565 173.480 176.094 -0.083 0.000 1.022 160 V CA -2.890 59.393 62.300 -0.028 0.000 0.850 160 V CB 1.202 33.037 31.823 0.019 0.000 0.992 160 V HN 0.573 nan 8.190 nan 0.000 0.426 161 P HA 0.136 nan 4.420 nan 0.000 0.265 161 P C -0.733 176.531 177.300 -0.060 0.000 1.193 161 P CA 0.365 63.455 63.100 -0.016 0.000 0.765 161 P CB 0.039 31.759 31.700 0.032 0.000 0.823 162 Y N 1.141 121.450 120.300 0.016 0.000 2.610 162 Y HA 0.114 4.666 4.550 0.005 0.000 0.332 162 Y C 0.960 176.828 175.900 -0.054 0.000 1.201 162 Y CA 0.687 58.781 58.100 -0.009 0.000 1.465 162 Y CB 0.098 38.513 38.460 -0.076 0.000 1.283 162 Y HN 0.069 nan 8.280 nan 0.000 0.563 163 V N 3.595 123.554 119.914 0.076 0.000 2.555 163 V HA 0.147 4.270 4.120 0.004 0.000 0.302 163 V C -0.369 175.675 176.094 -0.083 0.000 1.038 163 V CA -1.327 60.901 62.300 -0.120 0.000 0.887 163 V CB 1.846 33.410 31.823 -0.433 0.000 0.991 163 V HN 0.788 nan 8.190 nan 0.000 0.434 164 D N 3.259 123.595 120.400 -0.107 0.000 2.443 164 D HA 0.037 4.680 4.640 0.004 0.000 0.239 164 D C 1.255 177.516 176.300 -0.064 0.000 1.136 164 D CA 0.058 54.016 54.000 -0.070 0.000 0.879 164 D CB 0.807 41.570 40.800 -0.062 0.000 1.195 164 D HN 0.517 nan 8.370 nan 0.000 0.443 165 R N 2.603 123.084 120.500 -0.032 0.000 2.091 165 R HA -0.208 4.134 4.340 0.004 0.000 0.238 165 R C 1.307 177.603 176.300 -0.007 0.000 1.136 165 R CA 1.438 57.532 56.100 -0.009 0.000 0.959 165 R CB -0.144 30.156 30.300 -0.000 0.000 0.856 165 R HN 0.545 nan 8.270 nan 0.000 0.437 166 N N 0.039 118.732 118.700 -0.012 0.000 2.120 166 N HA -0.110 4.633 4.740 0.004 0.000 0.188 166 N C 1.766 177.281 175.510 0.007 0.000 1.024 166 N CA 1.675 54.725 53.050 0.000 0.000 0.852 166 N CB -0.330 38.156 38.487 -0.003 0.000 1.003 166 N HN 0.134 nan 8.380 nan 0.000 0.424 167 S N -0.012 115.681 115.700 -0.012 0.000 2.383 167 S HA -0.113 4.359 4.470 0.004 0.000 0.227 167 S C 2.245 176.866 174.600 0.036 0.000 1.026 167 S CA 0.757 58.961 58.200 0.005 0.000 0.981 167 S CB -0.449 62.725 63.200 -0.042 0.000 0.818 167 S HN 0.544 nan 8.310 nan 0.000 0.472 168 c N 2.304 120.889 118.600 -0.024 0.000 2.432 168 c HA -0.032 4.541 4.570 0.004 0.000 0.277 168 c C 2.491 176.636 174.090 0.092 0.000 1.249 168 c CA 0.901 57.246 56.329 0.027 0.000 1.725 168 c CB -1.134 41.352 42.510 -0.039 0.000 2.028 168 c HN 0.522 nan 8.230 nan 0.000 0.477 169 K N 0.316 120.755 120.400 0.066 0.000 2.044 169 K HA -0.180 4.143 4.320 0.004 0.000 0.210 169 K C 1.915 178.563 176.600 0.080 0.000 1.049 169 K CA 1.729 58.063 56.287 0.079 0.000 0.927 169 K CB -0.435 32.099 32.500 0.057 0.000 0.713 169 K HN 0.556 nan 8.250 nan 0.000 0.443 170 L N 1.099 122.364 121.223 0.070 0.000 2.046 170 L HA -0.180 4.163 4.340 0.004 0.000 0.208 170 L C 2.603 179.520 176.870 0.078 0.000 1.077 170 L CA 1.458 56.336 54.840 0.063 0.000 0.747 170 L CB -0.608 41.484 42.059 0.056 0.000 0.896 170 L HN 0.278 nan 8.230 nan 0.000 0.432 171 S N -2.112 113.660 115.700 0.120 0.000 2.515 171 S HA -0.059 4.414 4.470 0.004 0.000 0.231 171 S C 1.071 175.733 174.600 0.103 0.000 0.987 171 S CA 0.250 58.525 58.200 0.124 0.000 0.936 171 S CB -0.144 63.201 63.200 0.241 0.000 0.766 171 S HN 0.281 nan 8.310 nan 0.000 0.528 172 S N 0.130 115.903 115.700 0.122 0.000 2.565 172 S HA 0.535 5.008 4.470 0.004 0.000 0.290 172 S C 0.467 175.141 174.600 0.123 0.000 1.150 172 S CA -0.731 57.571 58.200 0.170 0.000 1.058 172 S CB 1.526 64.865 63.200 0.231 0.000 1.032 172 S HN 0.282 nan 8.310 nan 0.000 0.510 173 S N 2.885 118.660 115.700 0.124 0.000 2.577 173 S HA 0.365 4.837 4.470 0.004 0.000 0.219 173 S C -0.782 173.547 174.600 -0.451 0.000 0.962 173 S CA -0.127 57.960 58.200 -0.188 0.000 0.921 173 S CB -0.309 62.691 63.200 -0.334 0.000 0.789 173 S HN 0.612 nan 8.310 nan 0.000 0.497 174 F N 0.126 120.139 119.950 0.104 0.000 2.613 174 F HA 0.496 5.026 4.527 0.005 0.000 0.310 174 F C -0.205 175.669 175.800 0.123 0.000 1.085 174 F CA -1.255 56.773 58.000 0.046 0.000 0.945 174 F CB 0.959 39.913 39.000 -0.078 0.000 1.298 174 F HN -0.145 nan 8.300 nan 0.000 0.455 175 I N 4.222 124.933 120.570 0.235 0.000 2.533 175 I HA 0.068 4.241 4.170 0.004 0.000 0.284 175 I C -0.439 175.834 176.117 0.260 0.000 1.109 175 I CA -0.031 61.379 61.300 0.183 0.000 1.412 175 I CB 0.253 38.315 38.000 0.104 0.000 1.396 175 I HN 0.207 nan 8.210 nan 0.000 0.543 176 I N 6.275 126.990 120.570 0.241 0.000 2.325 176 I HA 0.184 4.357 4.170 0.004 0.000 0.291 176 I C 0.800 177.005 176.117 0.147 0.000 1.019 176 I CA -0.196 61.248 61.300 0.240 0.000 1.302 176 I CB 0.799 38.900 38.000 0.169 0.000 1.401 176 I HN 0.564 nan 8.210 nan 0.000 0.485 177 T N 2.820 117.457 114.554 0.137 0.000 2.923 177 T HA 0.253 4.606 4.350 0.004 0.000 0.281 177 T C 0.758 175.480 174.700 0.036 0.000 0.995 177 T CA -0.580 61.559 62.100 0.065 0.000 0.985 177 T CB 1.622 70.507 68.868 0.028 0.000 1.114 177 T HN 0.445 nan 8.240 nan 0.000 0.548 178 Q N 0.290 120.083 119.800 -0.012 0.000 2.488 178 Q HA 0.049 4.391 4.340 0.004 0.000 0.211 178 Q C 0.861 176.821 176.000 -0.068 0.000 0.967 178 Q CA 0.566 56.349 55.803 -0.034 0.000 0.926 178 Q CB -0.241 28.464 28.738 -0.055 0.000 0.992 178 Q HN 0.562 nan 8.270 nan 0.000 0.506 179 N N -0.483 118.165 118.700 -0.086 0.000 2.270 179 N HA 0.131 4.873 4.740 0.004 0.000 0.198 179 N C 0.032 175.606 175.510 0.107 0.000 1.117 179 N CA 0.266 53.275 53.050 -0.068 0.000 0.845 179 N CB 0.496 38.870 38.487 -0.188 0.000 0.980 179 N HN 0.248 nan 8.380 nan 0.000 0.486 180 M N 0.164 119.831 119.600 0.111 0.000 2.602 180 M HA 0.468 4.951 4.480 0.004 0.000 0.312 180 M C -0.955 175.452 176.300 0.178 0.000 1.181 180 M CA -1.069 54.304 55.300 0.123 0.000 0.910 180 M CB 2.358 35.036 32.600 0.130 0.000 1.723 180 M HN -0.073 nan 8.290 nan 0.000 0.459 181 F N -0.820 119.153 119.950 0.038 0.000 2.629 181 F HA 0.893 5.423 4.527 0.005 0.000 0.316 181 F C -1.458 174.352 175.800 0.017 0.000 1.081 181 F CA -1.286 56.721 58.000 0.012 0.000 0.954 181 F CB 0.914 39.920 39.000 0.009 0.000 1.337 181 F HN 0.545 nan 8.300 nan 0.000 0.474 182 c N 1.896 120.583 118.600 0.145 0.000 2.435 182 c HA 1.008 5.580 4.570 0.004 0.000 0.333 182 c C 0.060 174.229 174.090 0.132 0.000 1.202 182 c CA -0.317 56.027 56.329 0.024 0.000 1.830 182 c CB 0.423 42.897 42.510 -0.060 0.000 2.326 182 c HN 1.152 nan 8.230 nan 0.000 0.507 183 A N 1.519 124.415 122.820 0.126 0.000 2.594 183 A HA 1.006 5.329 4.320 0.004 0.000 0.295 183 A C -0.149 177.550 177.584 0.190 0.000 1.071 183 A CA 0.377 52.464 52.037 0.083 0.000 0.685 183 A CB 1.192 20.133 19.000 -0.099 0.000 1.285 183 A HN 2.507 nan 8.150 nan 0.000 0.405 184 G N -0.372 108.518 108.800 0.149 0.000 2.295 184 G HA2 0.323 4.285 3.960 0.004 0.000 0.195 184 G HA3 0.323 4.285 3.960 0.004 0.000 0.195 184 G C 1.008 176.069 174.900 0.269 0.000 1.269 184 G CA 0.690 45.914 45.100 0.207 0.000 1.170 184 G HN 2.255 nan 8.290 nan 0.000 0.511 185 T N -0.653 113.873 114.554 -0.046 0.000 2.858 185 T HA -0.220 4.133 4.350 0.004 0.000 0.263 185 T C 1.212 175.901 174.700 -0.018 0.000 1.072 185 T CA 2.340 64.416 62.100 -0.041 0.000 1.141 185 T CB -0.365 68.491 68.868 -0.020 0.000 0.821 185 T HN 0.734 nan 8.240 nan 0.000 0.517 186 K N 1.519 121.920 120.400 0.002 0.000 2.489 186 K HA -0.030 4.293 4.320 0.004 0.000 0.278 186 K C 0.355 176.960 176.600 0.008 0.000 1.000 186 K CA -0.024 56.272 56.287 0.014 0.000 1.012 186 K CB 0.314 32.831 32.500 0.028 0.000 0.903 186 K HN 0.207 nan 8.250 nan 0.000 0.485 187 Q N 3.715 123.524 119.800 0.015 0.000 3.179 187 Q HA 0.064 4.406 4.340 0.004 0.000 0.328 187 Q C -0.930 175.084 176.000 0.024 0.000 1.336 187 Q CA 0.573 56.387 55.803 0.019 0.000 0.939 187 Q CB 0.035 28.795 28.738 0.037 0.000 1.658 187 Q HN 0.511 nan 8.270 nan 0.000 0.486 188 E N 0.495 120.707 120.200 0.021 0.000 2.272 188 E HA 0.483 4.836 4.350 0.004 0.000 0.269 188 E C -1.153 175.465 176.600 0.030 0.000 0.877 188 E CA -0.492 55.925 56.400 0.027 0.000 0.755 188 E CB 1.832 31.552 29.700 0.032 0.000 1.192 188 E HN 0.040 nan 8.360 nan 0.000 0.422 189 D N 0.240 120.657 120.400 0.030 0.000 2.804 189 D HA 0.434 5.077 4.640 0.004 0.000 0.309 189 D C -1.618 174.701 176.300 0.032 0.000 1.311 189 D CA -0.321 53.699 54.000 0.034 0.000 0.765 189 D CB 1.073 41.870 40.800 -0.005 0.000 1.293 189 D HN 0.436 nan 8.370 nan 0.000 0.434 190 A N -0.358 122.476 122.820 0.023 0.000 2.242 190 A HA 0.805 5.128 4.320 0.004 0.000 0.304 190 A C -0.148 177.420 177.584 -0.027 0.000 1.100 190 A CA -0.102 51.939 52.037 0.006 0.000 0.860 190 A CB 0.821 19.813 19.000 -0.014 0.000 1.168 190 A HN 0.686 nan 8.150 nan 0.000 0.503 191 c N -1.856 116.736 118.600 -0.014 0.000 3.284 191 c HA 0.483 5.056 4.570 0.004 0.000 0.348 191 c C -0.413 173.688 174.090 0.018 0.000 1.448 191 c CA -0.520 55.800 56.329 -0.014 0.000 1.223 191 c CB 0.955 43.457 42.510 -0.013 0.000 1.588 191 c HN 1.059 nan 8.230 nan 0.000 0.451 192 Q N 0.510 120.326 119.800 0.026 0.000 2.308 192 Q HA 0.359 4.701 4.340 0.004 0.000 0.313 192 Q C 1.127 177.175 176.000 0.079 0.000 1.075 192 Q CA 2.140 57.980 55.803 0.063 0.000 0.995 192 Q CB 0.147 28.920 28.738 0.059 0.000 1.107 192 Q HN 1.580 nan 8.270 nan 0.000 0.380 193 G N 3.517 112.375 108.800 0.097 0.000 2.232 193 G HA2 -0.209 3.753 3.960 0.004 0.000 0.226 193 G HA3 -0.209 3.753 3.960 0.004 0.000 0.226 193 G C 0.378 175.317 174.900 0.065 0.000 0.996 193 G CA 0.220 45.373 45.100 0.088 0.000 0.626 193 G HN 0.726 nan 8.290 nan 0.000 0.509 194 D N 0.864 121.300 120.400 0.061 0.000 2.327 194 D HA 0.208 4.850 4.640 0.004 0.000 0.205 194 D C 1.385 177.710 176.300 0.042 0.000 0.989 194 D CA 0.670 54.701 54.000 0.052 0.000 0.873 194 D CB 0.091 40.916 40.800 0.043 0.000 0.955 194 D HN 0.322 nan 8.370 nan 0.000 0.515 195 S N -0.387 115.350 115.700 0.061 0.000 2.599 195 S HA 0.219 4.691 4.470 0.004 0.000 0.303 195 S C 1.567 176.152 174.600 -0.025 0.000 1.267 195 S CA 1.067 59.322 58.200 0.092 0.000 1.055 195 S CB 0.638 63.994 63.200 0.261 0.000 0.790 195 S HN 0.516 nan 8.310 nan 0.000 0.500 196 G N 2.426 111.208 108.800 -0.030 0.000 2.320 196 G HA2 -0.220 3.742 3.960 0.004 0.000 0.242 196 G HA3 -0.220 3.742 3.960 0.004 0.000 0.242 196 G C 0.536 175.447 174.900 0.019 0.000 1.033 196 G CA 0.222 45.281 45.100 -0.068 0.000 0.620 196 G HN 1.159 nan 8.290 nan 0.000 0.517 197 G N 1.026 109.856 108.800 0.051 0.000 2.631 197 G HA2 0.521 4.483 3.960 0.004 0.000 0.271 197 G HA3 0.521 4.483 3.960 0.004 0.000 0.271 197 G C -2.148 172.852 174.900 0.167 0.000 1.302 197 G CA -0.027 45.135 45.100 0.103 0.000 1.002 197 G HN 0.399 nan 8.290 nan 0.000 0.519 198 P HA 0.176 nan 4.420 nan 0.000 0.285 198 P C -0.881 176.582 177.300 0.272 0.000 1.259 198 P CA -0.133 63.103 63.100 0.227 0.000 0.794 198 P CB 1.126 32.981 31.700 0.258 0.000 0.940 199 H N 3.167 122.343 119.070 0.177 0.000 2.646 199 H HA 0.471 5.029 4.556 0.004 0.000 0.328 199 H C -1.143 174.242 175.328 0.095 0.000 0.998 199 H CA -0.685 55.436 56.048 0.121 0.000 1.225 199 H CB 1.218 31.026 29.762 0.076 0.000 1.457 199 H HN 0.211 nan 8.280 nan 0.000 0.505 200 V N 2.613 122.445 119.914 -0.137 0.000 3.001 200 V HA 0.706 4.829 4.120 0.004 0.000 0.314 200 V C -0.377 175.690 176.094 -0.044 0.000 1.099 200 V CA -0.761 61.520 62.300 -0.031 0.000 0.989 200 V CB 1.938 33.683 31.823 -0.129 0.000 1.040 200 V HN 0.735 nan 8.190 nan 0.000 0.434 201 T N 2.286 116.897 114.554 0.096 0.000 2.848 201 T HA 0.533 4.885 4.350 0.004 0.000 0.285 201 T C -0.466 174.303 174.700 0.115 0.000 0.995 201 T CA -0.476 61.688 62.100 0.106 0.000 0.970 201 T CB 1.573 70.539 68.868 0.162 0.000 0.976 201 T HN 0.933 nan 8.240 nan 0.000 0.441 202 R N 2.373 122.853 120.500 -0.033 0.000 2.308 202 R HA 0.547 4.890 4.340 0.004 0.000 0.305 202 R C -1.471 174.877 176.300 0.081 0.000 1.053 202 R CA -0.452 55.480 56.100 -0.280 0.000 0.957 202 R CB 0.421 30.415 30.300 -0.509 0.000 1.022 202 R HN 0.570 nan 8.270 nan 0.000 0.461 203 F N 4.561 124.543 119.950 0.054 0.000 2.579 203 F HA 0.272 4.801 4.527 0.004 0.000 0.325 203 F C -0.583 175.309 175.800 0.154 0.000 1.162 203 F CA -0.778 57.321 58.000 0.166 0.000 0.946 203 F CB 1.157 40.362 39.000 0.342 0.000 1.211 203 F HN 0.631 nan 8.300 nan 0.000 0.447 204 K N 6.281 126.348 120.400 -0.555 0.000 4.075 204 K HA -0.258 4.065 4.320 0.004 0.000 0.278 204 K C -0.446 176.068 176.600 -0.143 0.000 0.862 204 K CA 1.244 57.310 56.287 -0.368 0.000 0.762 204 K CB -1.026 31.211 32.500 -0.438 0.000 1.660 204 K HN 0.871 nan 8.250 nan 0.000 0.437 205 D N -2.263 118.053 120.400 -0.141 0.000 3.079 205 D HA -0.130 4.513 4.640 0.004 0.000 0.214 205 D C -0.343 175.931 176.300 -0.043 0.000 1.145 205 D CA 1.927 55.884 54.000 -0.073 0.000 0.958 205 D CB -1.035 39.757 40.800 -0.012 0.000 1.117 205 D HN 0.510 nan 8.370 nan 0.000 0.416 206 T N 0.022 114.502 114.554 -0.123 0.000 2.861 206 T HA 0.528 4.881 4.350 0.004 0.000 0.287 206 T C -0.564 173.886 174.700 -0.417 0.000 1.003 206 T CA -0.492 61.501 62.100 -0.177 0.000 0.977 206 T CB 1.460 70.192 68.868 -0.227 0.000 0.996 206 T HN -0.116 nan 8.240 nan 0.000 0.448 207 Y N 1.772 121.780 120.300 -0.488 0.000 2.331 207 Y HA 0.627 5.180 4.550 0.005 0.000 0.338 207 Y C -0.457 175.018 175.900 -0.709 0.000 0.992 207 Y CA -1.159 56.644 58.100 -0.494 0.000 1.121 207 Y CB 0.846 38.914 38.460 -0.653 0.000 1.184 207 Y HN 0.531 nan 8.280 nan 0.000 0.469 208 F N 1.346 121.264 119.950 -0.053 0.000 2.508 208 F HA 0.514 5.044 4.527 0.004 0.000 0.325 208 F C -0.259 175.518 175.800 -0.038 0.000 1.090 208 F CA -1.451 56.532 58.000 -0.028 0.000 0.945 208 F CB 1.253 40.310 39.000 0.095 0.000 1.156 208 F HN 0.046 nan 8.300 nan 0.000 0.463 209 V N 2.119 122.116 119.914 0.138 0.000 2.493 209 V HA 0.053 4.176 4.120 0.004 0.000 0.292 209 V C 0.714 176.939 176.094 0.219 0.000 1.016 209 V CA 1.010 63.390 62.300 0.133 0.000 1.097 209 V CB 0.340 32.242 31.823 0.133 0.000 0.947 209 V HN 1.072 nan 8.190 nan 0.000 0.479 210 T N 0.738 115.463 114.554 0.285 0.000 2.954 210 T HA 0.415 4.768 4.350 0.004 0.000 0.252 210 T C 0.622 175.564 174.700 0.403 0.000 0.983 210 T CA 0.436 62.718 62.100 0.303 0.000 0.941 210 T CB 0.777 69.839 68.868 0.324 0.000 1.141 210 T HN 0.928 nan 8.240 nan 0.000 0.500 211 G N 0.443 109.531 108.800 0.480 0.000 2.690 211 G HA2 0.703 4.666 3.960 0.004 0.000 0.291 211 G HA3 0.703 4.666 3.960 0.004 0.000 0.291 211 G C -1.958 173.163 174.900 0.369 0.000 1.403 211 G CA -0.947 44.414 45.100 0.435 0.000 0.864 211 G HN 0.327 nan 8.290 nan 0.000 0.480 212 I N 0.916 121.668 120.570 0.303 0.000 2.447 212 I HA 0.229 4.402 4.170 0.004 0.000 0.287 212 I C 0.081 176.315 176.117 0.195 0.000 1.023 212 I CA -0.959 60.485 61.300 0.239 0.000 1.083 212 I CB 2.280 40.371 38.000 0.151 0.000 1.245 212 I HN 0.185 nan 8.210 nan 0.000 0.434 213 V N 5.208 125.232 119.914 0.183 0.000 2.583 213 V HA -0.084 4.039 4.120 0.004 0.000 0.302 213 V C 0.928 176.999 176.094 -0.037 0.000 1.033 213 V CA 0.929 63.174 62.300 -0.091 0.000 1.194 213 V CB 0.696 32.511 31.823 -0.013 0.000 0.879 213 V HN 0.983 nan 8.190 nan 0.000 0.482 214 S N 4.976 120.582 115.700 -0.157 0.000 3.249 214 S HA 0.331 4.803 4.470 0.004 0.000 0.237 214 S C -0.086 174.676 174.600 0.269 0.000 1.007 214 S CA 0.149 58.457 58.200 0.180 0.000 0.811 214 S CB 0.593 63.923 63.200 0.216 0.000 0.832 214 S HN 0.913 nan 8.310 nan 0.000 0.573 215 W N -0.152 121.011 121.300 -0.227 0.000 2.937 215 W HA 0.620 5.282 4.660 0.003 0.000 0.360 215 W C -0.784 175.550 176.519 -0.308 0.000 1.215 215 W CA -0.599 56.559 57.345 -0.311 0.000 1.183 215 W CB 0.341 29.492 29.460 -0.514 0.000 1.458 215 W HN 0.531 nan 8.180 nan 0.000 0.574 216 G N 0.455 109.226 108.800 -0.048 0.000 2.667 216 G HA2 0.437 4.400 3.960 0.004 0.000 0.294 216 G HA3 0.437 4.400 3.960 0.004 0.000 0.294 216 G C -2.096 172.814 174.900 0.016 0.000 1.467 216 G CA -0.964 44.042 45.100 -0.157 0.000 0.852 216 G HN 0.394 nan 8.290 nan 0.000 0.521 217 E N 0.763 120.988 120.200 0.041 0.000 1.996 217 E HA 0.471 4.824 4.350 0.004 0.000 0.280 217 E C 0.906 177.508 176.600 0.003 0.000 1.092 217 E CA 0.711 57.155 56.400 0.073 0.000 0.862 217 E CB 1.037 30.845 29.700 0.180 0.000 1.066 217 E HN 1.379 nan 8.360 nan 0.000 0.396 221 A N 2.190 124.956 122.820 -0.090 0.000 2.860 221 A HA -0.236 4.086 4.320 0.004 0.000 0.267 221 A C 1.359 178.892 177.584 -0.084 0.000 1.421 221 A CA 1.933 53.925 52.037 -0.075 0.000 0.831 221 A CB -1.345 17.625 19.000 -0.049 0.000 1.041 221 A HN 0.936 nan 8.150 nan 0.000 0.623 222 R N -0.571 119.870 120.500 -0.098 0.000 1.860 222 R HA 0.220 4.562 4.340 0.004 0.000 0.139 222 R C 2.016 178.249 176.300 -0.110 0.000 0.745 222 R CA 0.770 56.817 56.100 -0.087 0.000 1.556 222 R CB -0.740 29.515 30.300 -0.074 0.000 0.584 222 R HN 1.449 nan 8.270 nan 0.000 0.653 223 G N 2.004 110.678 108.800 -0.211 0.000 2.457 223 G HA2 -0.294 3.668 3.960 0.004 0.000 0.341 223 G HA3 -0.294 3.668 3.960 0.004 0.000 0.341 223 G C -0.192 174.512 174.900 -0.327 0.000 0.868 223 G CA 1.180 46.135 45.100 -0.242 0.000 0.780 223 G HN 0.148 nan 8.290 nan 0.000 0.508 224 K N -1.167 118.969 120.400 -0.441 0.000 2.426 224 K HA 0.574 4.897 4.320 0.004 0.000 0.251 224 K C -0.784 175.482 176.600 -0.557 0.000 0.941 224 K CA -0.785 55.288 56.287 -0.356 0.000 0.808 224 K CB 1.719 34.125 32.500 -0.157 0.000 1.265 224 K HN 0.120 nan 8.250 nan 0.000 0.432 225 Y N -0.899 119.355 120.300 -0.077 0.000 2.654 225 Y HA 0.537 5.089 4.550 0.004 0.000 0.327 225 Y C 1.251 177.046 175.900 -0.175 0.000 1.122 225 Y CA -0.901 57.147 58.100 -0.087 0.000 1.227 225 Y CB 1.014 39.439 38.460 -0.057 0.000 1.370 225 Y HN 0.665 nan 8.280 nan 0.000 0.528 226 G N 1.210 110.038 108.800 0.047 0.000 2.372 226 G HA2 0.504 4.467 3.960 0.004 0.000 0.283 226 G HA3 0.504 4.467 3.960 0.004 0.000 0.283 226 G C -0.952 173.747 174.900 -0.336 0.000 1.177 226 G CA -0.399 44.593 45.100 -0.180 0.000 0.842 226 G HN 0.320 nan 8.290 nan 0.000 0.503 227 I N 1.775 121.879 120.570 -0.777 0.000 2.378 227 I HA 0.362 4.534 4.170 0.004 0.000 0.291 227 I C -0.929 174.638 176.117 -0.916 0.000 0.992 227 I CA -1.037 59.722 61.300 -0.901 0.000 1.154 227 I CB 1.074 38.050 38.000 -1.707 0.000 1.315 227 I HN 0.395 nan 8.210 nan 0.000 0.448 228 Y N 2.706 122.564 120.300 -0.737 0.000 2.446 228 Y HA 0.342 4.895 4.550 0.004 0.000 0.345 228 Y C 0.859 176.458 175.900 -0.500 0.000 0.984 228 Y CA -0.848 56.827 58.100 -0.709 0.000 1.058 228 Y CB 1.900 39.571 38.460 -1.315 0.000 1.220 228 Y HN 0.425 nan 8.280 nan 0.000 0.455 229 T N 3.192 117.742 114.554 -0.006 0.000 2.888 229 T HA 0.016 4.368 4.350 0.004 0.000 0.301 229 T C 0.039 174.916 174.700 0.294 0.000 1.001 229 T CA -0.359 61.832 62.100 0.152 0.000 1.147 229 T CB 0.161 69.120 68.868 0.151 0.000 0.931 229 T HN 0.363 nan 8.240 nan 0.000 0.541 230 K N 4.098 124.730 120.400 0.387 0.000 2.219 230 K HA 0.181 4.504 4.320 0.004 0.000 0.280 230 K C 1.007 177.821 176.600 0.357 0.000 1.104 230 K CA -0.317 56.242 56.287 0.455 0.000 0.925 230 K CB 0.102 32.784 32.500 0.302 0.000 1.261 230 K HN 0.388 nan 8.250 nan 0.000 0.445 231 V N 2.900 123.039 119.914 0.376 0.000 2.469 231 V HA -0.278 3.845 4.120 0.004 0.000 0.251 231 V C 2.235 178.467 176.094 0.230 0.000 1.064 231 V CA 2.414 64.929 62.300 0.358 0.000 1.066 231 V CB -0.830 31.172 31.823 0.299 0.000 0.667 231 V HN 0.892 nan 8.190 nan 0.000 0.461 232 T N -1.256 113.356 114.554 0.096 0.000 2.929 232 T HA -0.084 4.268 4.350 0.004 0.000 0.271 232 T C 1.766 176.423 174.700 -0.072 0.000 1.085 232 T CA 1.193 63.298 62.100 0.008 0.000 1.125 232 T CB -0.370 68.461 68.868 -0.063 0.000 0.874 232 T HN 0.501 nan 8.240 nan 0.000 0.494 233 A N 0.174 122.861 122.820 -0.221 0.000 2.168 233 A HA 0.375 4.698 4.320 0.004 0.000 0.215 233 A C 1.207 178.420 177.584 -0.619 0.000 1.152 233 A CA 0.334 52.038 52.037 -0.555 0.000 0.716 233 A CB -0.562 17.858 19.000 -0.966 0.000 0.794 233 A HN 0.552 nan 8.150 nan 0.000 0.465 234 F N -1.620 118.414 119.950 0.140 0.000 2.772 234 F HA 0.334 4.863 4.527 0.005 0.000 0.316 234 F C 1.215 177.191 175.800 0.293 0.000 1.114 234 F CA -0.679 57.468 58.000 0.244 0.000 1.191 234 F CB -0.150 38.974 39.000 0.206 0.000 1.065 234 F HN 0.017 nan 8.300 nan 0.000 0.534 235 L N 0.106 121.511 121.223 0.303 0.000 2.017 235 L HA -0.221 4.122 4.340 0.004 0.000 0.208 235 L C 2.292 179.293 176.870 0.219 0.000 1.073 235 L CA 1.607 56.589 54.840 0.236 0.000 0.745 235 L CB -0.414 41.733 42.059 0.146 0.000 0.894 235 L HN 0.095 nan 8.230 nan 0.000 0.432 236 K N -1.166 119.360 120.400 0.211 0.000 2.097 236 K HA -0.234 4.088 4.320 0.004 0.000 0.205 236 K C 1.921 178.652 176.600 0.219 0.000 1.050 236 K CA 1.696 58.088 56.287 0.175 0.000 0.938 236 K CB -0.332 32.259 32.500 0.153 0.000 0.718 236 K HN 0.328 nan 8.250 nan 0.000 0.442 237 W N 1.995 123.408 121.300 0.188 0.000 2.381 237 W HA -0.102 4.560 4.660 0.003 0.000 0.301 237 W C 1.647 178.245 176.519 0.131 0.000 1.205 237 W CA 1.191 58.657 57.345 0.202 0.000 1.285 237 W CB -0.101 29.596 29.460 0.395 0.000 1.133 237 W HN -0.110 nan 8.180 nan 0.000 0.521 238 I N 0.046 120.823 120.570 0.344 0.000 2.202 238 I HA -0.315 3.858 4.170 0.004 0.000 0.242 238 I C 2.446 178.502 176.117 -0.101 0.000 1.091 238 I CA 1.776 63.148 61.300 0.120 0.000 1.368 238 I CB -0.790 37.361 38.000 0.251 0.000 1.058 238 I HN -0.046 nan 8.210 nan 0.000 0.410 239 D N 1.032 121.417 120.400 -0.025 0.000 2.160 239 D HA -0.239 4.403 4.640 0.004 0.000 0.189 239 D C 2.329 178.535 176.300 -0.157 0.000 1.003 239 D CA 1.717 55.674 54.000 -0.072 0.000 0.846 239 D CB -0.041 40.756 40.800 -0.005 0.000 0.949 239 D HN 0.301 nan 8.370 nan 0.000 0.446 240 R N 0.168 120.563 120.500 -0.175 0.000 2.096 240 R HA -0.045 4.297 4.340 0.004 0.000 0.235 240 R C 2.557 178.667 176.300 -0.317 0.000 1.127 240 R CA 0.989 56.960 56.100 -0.215 0.000 0.968 240 R CB -0.182 29.995 30.300 -0.205 0.000 0.861 240 R HN 0.056 nan 8.270 nan 0.000 0.440 241 S N 0.791 116.200 115.700 -0.486 0.000 2.423 241 S HA -0.047 4.426 4.470 0.004 0.000 0.231 241 S C 1.788 176.115 174.600 -0.456 0.000 1.014 241 S CA 1.130 59.013 58.200 -0.529 0.000 0.965 241 S CB 0.033 62.755 63.200 -0.796 0.000 0.785 241 S HN 0.281 nan 8.310 nan 0.000 0.495 242 M N 0.299 119.567 119.600 -0.552 0.000 2.510 242 M HA 0.136 4.618 4.480 0.004 0.000 0.256 242 M C 0.461 176.506 176.300 -0.425 0.000 1.132 242 M CA 0.535 55.270 55.300 -0.943 0.000 1.105 242 M CB 0.134 32.207 32.600 -0.879 0.000 1.375 242 M HN 0.059 nan 8.290 nan 0.000 0.477 243 K N 0.000 120.265 120.400 -0.225 0.000 2.780 243 K HA 0.000 4.322 4.320 0.004 0.000 0.191 243 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 243 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543