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 1dxr_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.281 177.584 -0.505 0.000 1.274 1 A CA 0.000 51.792 52.037 -0.407 0.000 0.836 1 A CB 0.000 18.649 19.000 -0.585 0.000 0.831 2 D N 0.739 120.905 120.400 -0.390 0.000 2.380 2 D HA 0.426 5.066 4.640 0.000 0.000 0.230 2 D C 0.150 176.228 176.300 -0.370 0.000 1.154 2 D CA 0.064 53.877 54.000 -0.313 0.000 0.859 2 D CB 0.236 40.909 40.800 -0.211 0.000 1.045 2 D HN 0.397 nan 8.370 nan 0.000 0.495 3 Y N 1.753 121.989 120.300 -0.107 0.000 2.439 3 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 3 Y C 2.295 178.039 175.900 -0.260 0.000 1.130 3 Y CA 0.494 58.512 58.100 -0.136 0.000 1.254 3 Y CB 0.072 38.441 38.460 -0.152 0.000 1.000 3 Y HN 0.416 nan 8.280 nan 0.000 0.554 4 Q N -0.364 119.353 119.800 -0.138 0.000 2.226 4 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 4 Q C 2.212 178.134 176.000 -0.130 0.000 0.975 4 Q CA 1.900 57.594 55.803 -0.181 0.000 0.866 4 Q CB -0.903 27.748 28.738 -0.145 0.000 0.915 4 Q HN 0.629 nan 8.270 nan 0.000 0.440 5 T N -2.466 112.023 114.554 -0.108 0.000 3.085 5 T HA 0.066 4.416 4.350 0.000 0.000 0.263 5 T C 1.863 176.545 174.700 -0.030 0.000 1.127 5 T CA 0.389 62.443 62.100 -0.077 0.000 1.103 5 T CB -0.096 68.716 68.868 -0.093 0.000 0.921 5 T HN 0.149 nan 8.240 nan 0.000 0.510 6 I N -0.533 120.045 120.570 0.015 0.000 2.556 6 I HA 0.259 4.429 4.170 0.000 0.000 0.251 6 I C 0.622 176.881 176.117 0.236 0.000 1.105 6 I CA 0.042 61.426 61.300 0.140 0.000 1.436 6 I CB 0.203 38.365 38.000 0.269 0.000 1.139 6 I HN 0.403 nan 8.210 nan 0.000 0.438 7 Y N -1.871 118.433 120.300 0.006 0.000 2.677 7 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 7 Y C -0.812 175.065 175.900 -0.037 0.000 1.196 7 Y CA -1.774 56.310 58.100 -0.027 0.000 1.059 7 Y CB 0.212 38.651 38.460 -0.034 0.000 1.315 7 Y HN -0.337 nan 8.280 nan 0.000 0.455 8 T N 3.205 117.676 114.554 -0.140 0.000 2.727 8 T HA 0.141 4.491 4.350 0.000 0.000 0.295 8 T C 0.754 175.295 174.700 -0.264 0.000 0.915 8 T CA -0.156 61.813 62.100 -0.218 0.000 1.066 8 T CB 0.827 69.623 68.868 -0.120 0.000 0.891 8 T HN 0.746 nan 8.240 nan 0.000 0.516 9 Q N 2.480 122.036 119.800 -0.406 0.000 2.050 9 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 9 Q C 0.318 176.277 176.000 -0.068 0.000 0.980 9 Q CA 1.093 56.747 55.803 -0.248 0.000 0.840 9 Q CB 0.075 28.664 28.738 -0.248 0.000 0.898 9 Q HN 0.652 nan 8.270 nan 0.000 0.424 10 I N 1.164 121.687 120.570 -0.078 0.000 2.411 10 I HA 0.170 4.340 4.170 0.000 0.000 0.284 10 I C -0.570 175.521 176.117 -0.042 0.000 1.012 10 I CA -0.481 60.798 61.300 -0.035 0.000 1.119 10 I CB 1.702 39.683 38.000 -0.031 0.000 1.261 10 I HN 0.046 nan 8.210 nan 0.000 0.448 11 Q N 4.093 123.878 119.800 -0.026 0.000 2.299 11 Q HA 0.655 4.995 4.340 0.000 0.000 0.246 11 Q C -0.207 175.789 176.000 -0.007 0.000 0.935 11 Q CA -0.536 55.249 55.803 -0.030 0.000 0.887 11 Q CB 1.962 30.676 28.738 -0.040 0.000 1.223 11 Q HN 0.772 nan 8.270 nan 0.000 0.439 12 A N 2.678 125.491 122.820 -0.011 0.000 2.325 12 A HA 0.705 5.025 4.320 0.000 0.000 0.333 12 A C -0.667 176.909 177.584 -0.013 0.000 1.155 12 A CA -0.712 51.318 52.037 -0.012 0.000 0.814 12 A CB 0.982 19.974 19.000 -0.014 0.000 1.206 12 A HN 0.557 nan 8.150 nan 0.000 0.482 13 R N 0.254 120.732 120.500 -0.037 0.000 2.686 13 R HA 0.768 5.109 4.340 0.000 0.000 0.286 13 R C -0.150 176.104 176.300 -0.076 0.000 0.969 13 R CA -0.208 55.838 56.100 -0.089 0.000 0.898 13 R CB 1.990 32.203 30.300 -0.145 0.000 1.183 13 R HN 1.135 nan 8.270 nan 0.000 0.456 14 G N 1.606 110.359 108.800 -0.078 0.000 2.645 14 G HA2 0.567 4.527 3.960 0.000 0.000 0.292 14 G HA3 0.567 4.527 3.960 0.000 0.000 0.292 14 G C -2.756 172.138 174.900 -0.010 0.000 1.415 14 G CA -0.838 44.241 45.100 -0.034 0.000 0.785 14 G HN 0.283 nan 8.290 nan 0.000 0.483 15 P HA 0.183 nan 4.420 nan 0.000 0.268 15 P C -0.263 177.117 177.300 0.133 0.000 1.205 15 P CA -0.213 62.928 63.100 0.069 0.000 0.771 15 P CB 0.295 32.019 31.700 0.040 0.000 0.858 16 H N 3.375 122.495 119.070 0.084 0.000 2.722 16 H HA 0.240 4.796 4.556 0.000 0.000 0.328 16 H C -0.535 174.826 175.328 0.055 0.000 1.067 16 H CA -0.321 55.793 56.048 0.110 0.000 1.447 16 H CB 0.365 30.229 29.762 0.169 0.000 1.469 16 H HN 0.261 nan 8.280 nan 0.000 0.544 17 I N 3.990 124.450 120.570 -0.183 0.000 2.472 17 I HA 0.111 4.281 4.170 0.000 0.000 0.290 17 I C 0.247 176.157 176.117 -0.345 0.000 1.016 17 I CA -0.252 60.907 61.300 -0.236 0.000 1.348 17 I CB 1.518 39.461 38.000 -0.095 0.000 1.417 17 I HN 0.596 nan 8.210 nan 0.000 0.521 18 T N 4.964 119.347 114.554 -0.285 0.000 2.879 18 T HA 0.389 4.739 4.350 0.000 0.000 0.290 18 T C -0.505 174.120 174.700 -0.125 0.000 0.993 18 T CA -0.442 61.541 62.100 -0.196 0.000 0.975 18 T CB 1.694 70.449 68.868 -0.188 0.000 0.981 18 T HN 0.155 nan 8.240 nan 0.000 0.439 19 V N 3.158 123.009 119.914 -0.106 0.000 2.370 19 V HA 0.444 4.564 4.120 0.000 0.000 0.279 19 V C 0.629 176.655 176.094 -0.113 0.000 1.029 19 V CA -0.616 61.623 62.300 -0.102 0.000 0.870 19 V CB 1.570 33.332 31.823 -0.102 0.000 0.984 19 V HN 0.949 nan 8.190 nan 0.000 0.451 20 S N 4.196 119.835 115.700 -0.102 0.000 2.548 20 S HA 0.534 5.004 4.470 0.000 0.000 0.277 20 S C 0.488 174.999 174.600 -0.149 0.000 1.315 20 S CA -0.009 58.129 58.200 -0.104 0.000 1.050 20 S CB 0.622 63.780 63.200 -0.071 0.000 0.918 20 S HN 1.005 nan 8.310 nan 0.000 0.497 21 G N 2.745 111.425 108.800 -0.200 0.000 2.477 21 G HA2 0.316 4.276 3.960 0.000 0.000 0.304 21 G HA3 0.316 4.276 3.960 0.000 0.000 0.304 21 G C 0.313 175.072 174.900 -0.235 0.000 1.175 21 G CA -0.537 44.376 45.100 -0.311 0.000 0.907 21 G HN 0.849 nan 8.290 nan 0.000 0.509 22 E N -0.823 119.220 120.200 -0.262 0.000 2.265 22 E HA 0.006 4.356 4.350 0.000 0.000 0.196 22 E C 0.067 176.756 176.600 0.149 0.000 0.996 22 E CA 1.232 57.613 56.400 -0.032 0.000 0.832 22 E CB 0.082 29.831 29.700 0.083 0.000 0.756 22 E HN 0.511 nan 8.360 nan 0.000 0.491 23 W N -3.347 117.940 121.300 -0.022 0.000 3.025 23 W HA 0.530 5.190 4.660 0.000 0.000 0.343 23 W C 0.291 176.835 176.519 0.041 0.000 1.246 23 W CA -0.447 56.907 57.345 0.014 0.000 1.178 23 W CB 0.331 29.807 29.460 0.025 0.000 1.463 23 W HN -0.053 nan 8.180 nan 0.000 0.578 24 G N 0.798 109.777 108.800 0.297 0.000 2.176 24 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 24 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 24 G C 0.507 175.564 174.900 0.262 0.000 0.979 24 G CA 0.503 45.829 45.100 0.376 0.000 0.641 24 G HN 0.592 nan 8.290 nan 0.000 0.530 25 D N 0.226 120.689 120.400 0.104 0.000 2.221 25 D HA -0.041 4.599 4.640 0.000 0.000 0.204 25 D C 2.029 178.385 176.300 0.095 0.000 0.982 25 D CA 1.246 55.288 54.000 0.070 0.000 0.857 25 D CB -0.251 40.562 40.800 0.023 0.000 0.934 25 D HN 0.653 nan 8.370 nan 0.000 0.475 26 N N -0.302 118.457 118.700 0.098 0.000 2.398 26 N HA -0.008 4.732 4.740 0.000 0.000 0.188 26 N C 0.121 175.660 175.510 0.047 0.000 1.122 26 N CA 0.196 53.286 53.050 0.067 0.000 0.866 26 N CB 0.413 38.935 38.487 0.058 0.000 0.970 26 N HN 0.079 nan 8.380 nan 0.000 0.462 27 D N -0.406 120.031 120.400 0.061 0.000 2.340 27 D HA 0.095 4.735 4.640 0.000 0.000 0.217 27 D C -0.213 176.046 176.300 -0.068 0.000 1.081 27 D CA 0.041 54.001 54.000 -0.066 0.000 0.842 27 D CB 0.453 41.105 40.800 -0.248 0.000 0.934 27 D HN 0.051 nan 8.370 nan 0.000 0.511 28 R N 1.098 121.637 120.500 0.066 0.000 2.248 28 R HA 0.294 4.634 4.340 0.000 0.000 0.328 28 R C -0.354 175.964 176.300 0.030 0.000 1.067 28 R CA -0.313 55.834 56.100 0.077 0.000 0.924 28 R CB 1.034 31.404 30.300 0.117 0.000 1.013 28 R HN -0.028 nan 8.270 nan 0.000 0.454 29 V N -0.262 119.654 119.914 0.003 0.000 2.581 29 V HA 0.975 5.095 4.120 0.000 0.000 0.303 29 V C 0.305 176.402 176.094 0.005 0.000 1.041 29 V CA -0.350 61.947 62.300 -0.006 0.000 0.907 29 V CB 1.570 33.372 31.823 -0.034 0.000 0.994 29 V HN 0.947 nan 8.190 nan 0.000 0.442 30 G N 1.954 110.758 108.800 0.007 0.000 2.539 30 G HA2 0.038 3.998 3.960 0.000 0.000 0.686 30 G HA3 0.038 3.998 3.960 0.000 0.000 0.686 30 G C -1.094 173.810 174.900 0.006 0.000 1.258 30 G CA -0.374 44.735 45.100 0.014 0.000 0.846 30 G HN 1.151 nan 8.290 nan 0.000 0.647 31 K N 1.409 121.816 120.400 0.013 0.000 2.206 31 K HA 0.606 4.926 4.320 0.000 0.000 0.264 31 K C -2.176 174.418 176.600 -0.010 0.000 0.967 31 K CA -1.978 54.299 56.287 -0.017 0.000 0.844 31 K CB 1.384 33.892 32.500 0.013 0.000 1.099 31 K HN 0.287 nan 8.250 nan 0.000 0.441 32 P HA -0.043 nan 4.420 nan 0.000 0.264 32 P C -1.000 176.252 177.300 -0.079 0.000 1.183 32 P CA 0.231 63.194 63.100 -0.229 0.000 0.763 32 P CB 0.123 31.597 31.700 -0.376 0.000 0.807 33 F N 1.073 120.831 119.950 -0.320 0.000 2.620 33 F HA 0.731 5.258 4.527 0.000 0.000 0.320 33 F C -1.507 174.026 175.800 -0.445 0.000 1.069 33 F CA -1.417 56.453 58.000 -0.218 0.000 0.953 33 F CB 1.145 40.125 39.000 -0.033 0.000 1.322 33 F HN 0.139 nan 8.300 nan 0.000 0.479 34 Y N 0.702 121.125 120.300 0.205 0.000 2.364 34 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 34 Y C -0.019 175.997 175.900 0.192 0.000 0.975 34 Y CA -1.114 57.026 58.100 0.066 0.000 1.089 34 Y CB 1.962 40.472 38.460 0.083 0.000 1.192 34 Y HN 0.785 nan 8.280 nan 0.000 0.454 35 S N 2.939 118.745 115.700 0.176 0.000 2.433 35 S HA 0.163 4.633 4.470 0.000 0.000 0.310 35 S C 0.462 175.195 174.600 0.222 0.000 1.097 35 S CA -0.497 57.852 58.200 0.248 0.000 1.103 35 S CB 0.278 63.587 63.200 0.182 0.000 0.992 35 S HN 0.696 nan 8.310 nan 0.000 0.469 36 Y N 5.437 125.826 120.300 0.149 0.000 2.242 36 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 36 Y C 1.611 177.442 175.900 -0.114 0.000 1.137 36 Y CA 1.517 59.630 58.100 0.020 0.000 1.181 36 Y CB -0.079 38.384 38.460 0.006 0.000 0.989 36 Y HN 0.834 nan 8.280 nan 0.000 0.527 37 W N -0.312 121.028 121.300 0.067 0.000 2.476 37 W HA -0.143 4.517 4.660 0.000 0.000 0.281 37 W C 2.077 178.565 176.519 -0.053 0.000 1.230 37 W CA 1.051 58.378 57.345 -0.030 0.000 1.287 37 W CB -0.489 29.015 29.460 0.073 0.000 1.108 37 W HN 0.252 nan 8.180 nan 0.000 0.567 38 L N 0.976 122.263 121.223 0.108 0.000 2.042 38 L HA -0.056 4.284 4.340 0.000 0.000 0.210 38 L C 2.456 179.294 176.870 -0.052 0.000 1.076 38 L CA 2.574 57.439 54.840 0.041 0.000 0.749 38 L CB -1.401 40.681 42.059 0.037 0.000 0.893 38 L HN -0.077 nan 8.230 nan 0.000 0.432 39 G N -1.408 107.325 108.800 -0.112 0.000 2.535 39 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 39 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 39 G C 1.689 176.462 174.900 -0.211 0.000 1.122 39 G CA 0.683 45.696 45.100 -0.145 0.000 0.769 39 G HN 0.390 nan 8.290 nan 0.000 0.549 40 K N -0.409 119.822 120.400 -0.282 0.000 2.228 40 K HA 0.088 4.408 4.320 0.000 0.000 0.202 40 K C 1.577 178.155 176.600 -0.036 0.000 1.051 40 K CA 0.857 57.016 56.287 -0.213 0.000 0.960 40 K CB 0.084 32.374 32.500 -0.350 0.000 0.743 40 K HN 0.556 nan 8.250 nan 0.000 0.458 41 I N -4.426 116.127 120.570 -0.027 0.000 4.225 41 I HA 0.384 4.554 4.170 0.000 0.000 0.327 41 I C 0.309 176.424 176.117 -0.004 0.000 1.422 41 I CA -0.618 60.689 61.300 0.012 0.000 1.150 41 I CB 1.621 39.643 38.000 0.037 0.000 1.192 41 I HN -0.078 nan 8.210 nan 0.000 0.440 42 G N -0.379 108.408 108.800 -0.021 0.000 2.606 42 G HA2 0.218 4.178 3.960 0.000 0.000 0.300 42 G HA3 0.218 4.178 3.960 0.000 0.000 0.300 42 G C -2.038 172.846 174.900 -0.027 0.000 1.360 42 G CA -0.622 44.467 45.100 -0.018 0.000 0.783 42 G HN 0.008 nan 8.290 nan 0.000 0.484 43 D N 0.086 120.472 120.400 -0.022 0.000 2.424 43 D HA 0.343 4.983 4.640 0.000 0.000 0.244 43 D C 1.383 177.662 176.300 -0.034 0.000 1.134 43 D CA 0.457 54.445 54.000 -0.020 0.000 0.881 43 D CB 1.721 42.510 40.800 -0.019 0.000 1.191 43 D HN 0.418 nan 8.370 nan 0.000 0.445 44 A N 3.945 126.763 122.820 -0.003 0.000 2.072 44 A HA -0.091 4.229 4.320 0.000 0.000 0.216 44 A C 1.186 178.691 177.584 -0.131 0.000 1.156 44 A CA 0.443 52.481 52.037 0.002 0.000 0.701 44 A CB -0.077 18.994 19.000 0.118 0.000 0.816 44 A HN 0.710 nan 8.150 nan 0.000 0.458 45 Q N 0.452 120.125 119.800 -0.211 0.000 2.296 45 Q HA 0.463 4.803 4.340 0.000 0.000 0.262 45 Q C -1.306 174.400 176.000 -0.490 0.000 0.981 45 Q CA -0.042 55.417 55.803 -0.573 0.000 0.905 45 Q CB 0.335 28.816 28.738 -0.429 0.000 1.186 45 Q HN 0.503 nan 8.270 nan 0.000 0.399 46 I N 4.044 124.173 120.570 -0.734 0.000 2.404 46 I HA 0.558 4.729 4.170 0.000 0.000 0.293 46 I C 0.528 176.359 176.117 -0.477 0.000 0.992 46 I CA -0.081 60.847 61.300 -0.619 0.000 1.149 46 I CB 1.734 39.197 38.000 -0.896 0.000 1.315 46 I HN 0.958 nan 8.210 nan 0.000 0.446 47 G N 6.650 115.313 108.800 -0.229 0.000 2.782 47 G HA2 -0.131 3.829 3.960 0.000 0.000 0.228 47 G HA3 -0.131 3.829 3.960 0.000 0.000 0.228 47 G C -2.930 171.911 174.900 -0.098 0.000 1.372 47 G CA -1.126 43.908 45.100 -0.110 0.000 0.862 47 G HN 0.457 nan 8.290 nan 0.000 0.547 48 P HA 0.499 nan 4.420 nan 0.000 0.272 48 P C -0.029 177.289 177.300 0.030 0.000 1.254 48 P CA -0.291 62.814 63.100 0.008 0.000 0.795 48 P CB 0.677 32.401 31.700 0.040 0.000 1.022 49 I N -0.152 120.443 120.570 0.041 0.000 2.569 49 I HA 0.320 4.490 4.170 0.000 0.000 0.296 49 I C -0.653 175.518 176.117 0.090 0.000 1.028 49 I CA -1.393 59.948 61.300 0.068 0.000 1.082 49 I CB 1.476 39.510 38.000 0.057 0.000 1.264 49 I HN 0.223 nan 8.210 nan 0.000 0.429 50 Y N 6.624 126.917 120.300 -0.012 0.000 2.359 50 Y HA 0.212 4.762 4.550 0.000 0.000 0.330 50 Y C -0.210 175.682 175.900 -0.013 0.000 1.143 50 Y CA 0.087 58.174 58.100 -0.023 0.000 1.318 50 Y CB 1.040 39.469 38.460 -0.052 0.000 1.234 50 Y HN 0.587 nan 8.280 nan 0.000 0.522 51 L N 4.276 125.105 121.223 -0.656 0.000 2.334 51 L HA 0.569 4.909 4.340 0.000 0.000 0.195 51 L C 1.016 177.483 176.870 -0.673 0.000 1.281 51 L CA 1.439 55.985 54.840 -0.491 0.000 1.004 51 L CB -1.044 40.817 42.059 -0.329 0.000 1.119 51 L HN 0.999 nan 8.230 nan 0.000 0.575 52 G N -1.960 106.456 108.800 -0.638 0.000 2.758 52 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 52 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 52 G C 0.508 175.362 174.900 -0.077 0.000 1.389 52 G CA 0.175 45.070 45.100 -0.341 0.000 0.845 52 G HN 0.816 nan 8.290 nan 0.000 0.572 53 A N 0.275 123.116 122.820 0.034 0.000 1.872 53 A HA 0.219 4.539 4.320 0.000 0.000 0.214 53 A C 2.853 180.496 177.584 0.099 0.000 1.187 53 A CA 2.952 55.022 52.037 0.055 0.000 0.614 53 A CB -0.901 18.137 19.000 0.063 0.000 0.826 53 A HN 2.360 nan 8.150 nan 0.000 0.442 54 S N -0.277 115.503 115.700 0.134 0.000 2.383 54 S HA 0.003 4.473 4.470 0.000 0.000 0.227 54 S C 2.020 176.737 174.600 0.194 0.000 1.026 54 S CA 1.336 59.637 58.200 0.168 0.000 0.981 54 S CB -1.113 62.179 63.200 0.153 0.000 0.818 54 S HN 0.658 nan 8.310 nan 0.000 0.472 55 G N 1.778 110.662 108.800 0.140 0.000 2.402 55 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 55 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 55 G C 1.418 176.535 174.900 0.362 0.000 1.162 55 G CA 0.848 46.087 45.100 0.230 0.000 0.777 55 G HN 0.549 nan 8.290 nan 0.000 0.539 56 I N 1.321 121.998 120.570 0.178 0.000 2.252 56 I HA -0.117 4.053 4.170 0.000 0.000 0.245 56 I C 3.269 179.473 176.117 0.146 0.000 1.102 56 I CA 0.835 62.219 61.300 0.140 0.000 1.385 56 I CB -0.129 37.885 38.000 0.024 0.000 1.064 56 I HN 0.235 nan 8.210 nan 0.000 0.414 57 A N 0.811 123.697 122.820 0.109 0.000 1.908 57 A HA -0.238 4.082 4.320 0.000 0.000 0.218 57 A C 2.550 180.207 177.584 0.123 0.000 1.181 57 A CA 2.043 54.082 52.037 0.003 0.000 0.627 57 A CB -0.939 18.154 19.000 0.155 0.000 0.818 57 A HN 0.435 nan 8.150 nan 0.000 0.445 58 A N -1.370 121.678 122.820 0.380 0.000 1.883 58 A HA -0.070 4.250 4.320 0.000 0.000 0.217 58 A C 1.992 179.742 177.584 0.276 0.000 1.186 58 A CA 1.671 53.992 52.037 0.473 0.000 0.624 58 A CB -0.764 18.664 19.000 0.713 0.000 0.822 58 A HN 0.473 nan 8.150 nan 0.000 0.444 59 F N 0.050 120.115 119.950 0.192 0.000 2.186 59 F HA -0.058 4.469 4.527 0.000 0.000 0.299 59 F C 2.727 178.540 175.800 0.021 0.000 1.090 59 F CA 0.946 59.006 58.000 0.099 0.000 1.307 59 F CB -0.362 38.688 39.000 0.083 0.000 1.019 59 F HN 0.270 nan 8.300 nan 0.000 0.489 60 A N -0.234 122.635 122.820 0.082 0.000 1.855 60 A HA -0.159 4.161 4.320 0.000 0.000 0.215 60 A C 2.017 179.543 177.584 -0.097 0.000 1.191 60 A CA 1.540 53.518 52.037 -0.098 0.000 0.613 60 A CB -1.248 17.577 19.000 -0.290 0.000 0.829 60 A HN 0.277 nan 8.150 nan 0.000 0.442 61 F N 0.487 120.500 119.950 0.105 0.000 2.134 61 F HA -0.006 4.522 4.527 0.000 0.000 0.299 61 F C 2.690 178.523 175.800 0.056 0.000 1.097 61 F CA 0.732 58.823 58.000 0.151 0.000 1.264 61 F CB -1.270 37.865 39.000 0.227 0.000 1.001 61 F HN 0.257 nan 8.300 nan 0.000 0.479 62 G N -0.755 108.153 108.800 0.179 0.000 2.421 62 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 62 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 62 G C 1.884 176.751 174.900 -0.055 0.000 1.171 62 G CA 1.167 46.270 45.100 0.004 0.000 0.775 62 G HN 0.362 nan 8.290 nan 0.000 0.543 63 S N 0.397 116.060 115.700 -0.062 0.000 2.370 63 S HA -0.138 4.332 4.470 0.000 0.000 0.226 63 S C 2.535 177.079 174.600 -0.093 0.000 1.033 63 S CA 1.764 59.930 58.200 -0.057 0.000 1.011 63 S CB -0.545 62.649 63.200 -0.010 0.000 0.852 63 S HN 0.473 nan 8.310 nan 0.000 0.457 64 T N 2.534 117.001 114.554 -0.144 0.000 2.684 64 T HA -0.100 4.250 4.350 0.000 0.000 0.267 64 T C 2.182 176.732 174.700 -0.250 0.000 1.036 64 T CA 1.324 63.247 62.100 -0.294 0.000 1.148 64 T CB -0.621 67.865 68.868 -0.637 0.000 0.863 64 T HN 0.485 nan 8.240 nan 0.000 0.436 65 A N 1.199 123.937 122.820 -0.138 0.000 1.883 65 A HA -0.073 4.247 4.320 0.000 0.000 0.217 65 A C 2.317 179.781 177.584 -0.200 0.000 1.186 65 A CA 1.450 53.411 52.037 -0.127 0.000 0.624 65 A CB -0.887 18.065 19.000 -0.080 0.000 0.822 65 A HN 0.535 nan 8.150 nan 0.000 0.444 66 I N -0.414 120.071 120.570 -0.142 0.000 2.286 66 I HA -0.250 3.920 4.170 0.000 0.000 0.248 66 I C 2.323 178.403 176.117 -0.061 0.000 1.115 66 I CA 1.011 62.249 61.300 -0.104 0.000 1.392 66 I CB -0.262 37.704 38.000 -0.057 0.000 1.065 66 I HN 0.309 nan 8.210 nan 0.000 0.418 67 L N 0.164 121.347 121.223 -0.067 0.000 2.093 67 L HA -0.182 4.158 4.340 0.000 0.000 0.208 67 L C 2.482 179.325 176.870 -0.046 0.000 1.085 67 L CA 1.312 56.144 54.840 -0.014 0.000 0.755 67 L CB -0.360 41.668 42.059 -0.052 0.000 0.904 67 L HN 0.212 nan 8.230 nan 0.000 0.435 68 I N -0.123 120.355 120.570 -0.153 0.000 2.226 68 I HA -0.313 3.857 4.170 0.000 0.000 0.245 68 I C 2.368 178.397 176.117 -0.146 0.000 1.100 68 I CA 1.473 62.647 61.300 -0.209 0.000 1.374 68 I CB -0.160 37.774 38.000 -0.111 0.000 1.057 68 I HN 0.158 nan 8.210 nan 0.000 0.413 69 I N 0.295 120.779 120.570 -0.145 0.000 2.163 69 I HA -0.291 3.879 4.170 0.000 0.000 0.240 69 I C 2.420 178.550 176.117 0.023 0.000 1.081 69 I CA 1.487 62.719 61.300 -0.113 0.000 1.353 69 I CB -0.327 37.547 38.000 -0.208 0.000 1.054 69 I HN 0.158 nan 8.210 nan 0.000 0.407 70 L N -0.629 120.646 121.223 0.086 0.000 2.083 70 L HA -0.213 4.127 4.340 0.000 0.000 0.209 70 L C 2.515 179.488 176.870 0.171 0.000 1.083 70 L CA 1.378 56.337 54.840 0.198 0.000 0.752 70 L CB -0.471 41.705 42.059 0.194 0.000 0.899 70 L HN 0.164 nan 8.230 nan 0.000 0.433 71 F N 0.471 120.387 119.950 -0.058 0.000 2.186 71 F HA -0.175 4.352 4.527 0.000 0.000 0.299 71 F C 2.522 178.270 175.800 -0.086 0.000 1.090 71 F CA 1.386 59.343 58.000 -0.071 0.000 1.307 71 F CB -0.187 38.712 39.000 -0.168 0.000 1.019 71 F HN 0.132 nan 8.300 nan 0.000 0.489 72 N N -0.208 118.545 118.700 0.088 0.000 2.244 72 N HA -0.148 4.592 4.740 0.000 0.000 0.183 72 N C 1.861 177.405 175.510 0.057 0.000 1.016 72 N CA 1.301 54.365 53.050 0.024 0.000 0.866 72 N CB -0.183 38.305 38.487 0.001 0.000 0.980 72 N HN 0.339 nan 8.380 nan 0.000 0.430 73 M N 0.549 120.211 119.600 0.104 0.000 2.132 73 M HA -0.060 4.420 4.480 0.000 0.000 0.263 73 M C 2.351 178.778 176.300 0.211 0.000 1.065 73 M CA 1.118 56.510 55.300 0.153 0.000 1.122 73 M CB -0.160 32.555 32.600 0.192 0.000 1.365 73 M HN 0.094 nan 8.290 nan 0.000 0.411 74 A N 0.397 123.315 122.820 0.163 0.000 1.933 74 A HA -0.058 4.262 4.320 0.000 0.000 0.218 74 A C 2.340 179.508 177.584 -0.693 0.000 1.175 74 A CA 1.846 53.806 52.037 -0.129 0.000 0.628 74 A CB -0.898 17.886 19.000 -0.360 0.000 0.814 74 A HN 0.498 nan 8.150 nan 0.000 0.444 75 A N -0.633 121.759 122.820 -0.713 0.000 1.972 75 A HA -0.158 4.162 4.320 0.000 0.000 0.219 75 A C 1.954 179.330 177.584 -0.347 0.000 1.169 75 A CA 1.621 53.148 52.037 -0.851 0.000 0.635 75 A CB -0.447 18.425 19.000 -0.214 0.000 0.810 75 A HN 0.641 nan 8.150 nan 0.000 0.446 76 E N -0.260 119.865 120.200 -0.125 0.000 2.150 76 E HA -0.116 4.235 4.350 0.000 0.000 0.193 76 E C 1.433 178.054 176.600 0.034 0.000 0.985 76 E CA 1.521 57.933 56.400 0.019 0.000 0.814 76 E CB -0.030 29.723 29.700 0.089 0.000 0.752 76 E HN 0.583 nan 8.360 nan 0.000 0.466 77 V N -2.278 117.648 119.914 0.020 0.000 3.342 77 V HA 0.119 4.239 4.120 0.000 0.000 0.322 77 V C 0.448 176.599 176.094 0.096 0.000 1.370 77 V CA 0.167 62.516 62.300 0.082 0.000 1.170 77 V CB -0.271 31.641 31.823 0.147 0.000 1.101 77 V HN 0.384 nan 8.190 nan 0.000 0.442 78 H N 0.780 119.741 119.070 -0.183 0.000 2.770 78 H HA -0.271 4.285 4.556 0.000 0.000 0.309 78 H C 0.345 175.688 175.328 0.024 0.000 1.206 78 H CA 0.967 56.942 56.048 -0.122 0.000 1.147 78 H CB -1.466 28.324 29.762 0.046 0.000 1.422 78 H HN 0.755 nan 8.280 nan 0.000 0.420 79 F N -1.851 118.074 119.950 -0.040 0.000 3.006 79 F HA -0.257 4.270 4.527 0.000 0.000 0.289 79 F C 0.996 176.778 175.800 -0.030 0.000 0.772 79 F CA 1.459 59.391 58.000 -0.115 0.000 1.162 79 F CB -1.374 37.481 39.000 -0.241 0.000 1.382 79 F HN 0.385 nan 8.300 nan 0.000 0.406 80 D N 1.615 122.119 120.400 0.173 0.000 2.339 80 D HA 0.120 4.760 4.640 0.000 0.000 0.256 80 D C -1.366 175.047 176.300 0.188 0.000 1.214 80 D CA -1.493 52.609 54.000 0.171 0.000 0.877 80 D CB 1.384 42.288 40.800 0.174 0.000 1.111 80 D HN -0.030 nan 8.370 nan 0.000 0.478 81 P HA -0.121 nan 4.420 nan 0.000 0.215 81 P C 1.563 179.015 177.300 0.252 0.000 1.157 81 P CA 0.396 63.589 63.100 0.155 0.000 0.863 81 P CB 0.276 32.009 31.700 0.056 0.000 0.787 82 L N -0.723 120.611 121.223 0.185 0.000 2.072 82 L HA -0.108 4.232 4.340 0.000 0.000 0.205 82 L C 2.166 179.178 176.870 0.236 0.000 1.079 82 L CA 1.926 56.887 54.840 0.201 0.000 0.752 82 L CB -1.224 40.911 42.059 0.126 0.000 0.906 82 L HN -0.166 nan 8.230 nan 0.000 0.436 83 Q N -1.025 118.892 119.800 0.194 0.000 2.119 83 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 83 Q C 2.168 178.283 176.000 0.193 0.000 0.972 83 Q CA 1.711 57.607 55.803 0.155 0.000 0.847 83 Q CB -0.697 28.115 28.738 0.124 0.000 0.903 83 Q HN 0.574 nan 8.270 nan 0.000 0.433 84 F N 0.434 120.475 119.950 0.152 0.000 2.069 84 F HA -0.261 4.266 4.527 0.000 0.000 0.298 84 F C 2.037 178.016 175.800 0.299 0.000 1.113 84 F CA 1.405 59.525 58.000 0.200 0.000 1.214 84 F CB -0.397 38.704 39.000 0.167 0.000 0.978 84 F HN 0.092 nan 8.300 nan 0.000 0.474 85 F N 0.997 121.060 119.950 0.189 0.000 2.186 85 F HA -0.072 4.455 4.527 0.000 0.000 0.299 85 F C 2.644 178.464 175.800 0.034 0.000 1.090 85 F CA 1.533 59.579 58.000 0.076 0.000 1.307 85 F CB -0.607 38.455 39.000 0.104 0.000 1.019 85 F HN -0.159 nan 8.300 nan 0.000 0.489 86 R N 0.431 120.958 120.500 0.044 0.000 2.080 86 R HA -0.175 4.165 4.340 0.000 0.000 0.236 86 R C 1.782 178.048 176.300 -0.058 0.000 1.137 86 R CA 2.201 58.265 56.100 -0.059 0.000 0.943 86 R CB -0.518 29.785 30.300 0.005 0.000 0.846 86 R HN 0.434 nan 8.270 nan 0.000 0.431 87 Q N -0.827 118.978 119.800 0.007 0.000 2.280 87 Q HA -0.001 4.339 4.340 0.000 0.000 0.201 87 Q C 1.325 177.473 176.000 0.247 0.000 0.890 87 Q CA -0.277 55.585 55.803 0.098 0.000 0.947 87 Q CB 0.136 28.888 28.738 0.023 0.000 1.081 87 Q HN 0.221 nan 8.270 nan 0.000 0.502 88 F N 0.876 120.777 119.950 -0.082 0.000 2.087 88 F HA -0.307 4.220 4.527 0.000 0.000 0.299 88 F C 1.456 177.309 175.800 0.089 0.000 1.100 88 F CA 1.549 59.441 58.000 -0.180 0.000 1.226 88 F CB -0.065 38.782 39.000 -0.254 0.000 0.983 88 F HN 0.068 nan 8.300 nan 0.000 0.479 89 F N -0.534 119.357 119.950 -0.098 0.000 2.202 89 F HA -0.249 4.278 4.527 0.000 0.000 0.301 89 F C 2.253 177.792 175.800 -0.435 0.000 1.082 89 F CA 0.924 58.602 58.000 -0.538 0.000 1.313 89 F CB -1.318 37.050 39.000 -1.052 0.000 1.024 89 F HN 0.174 nan 8.300 nan 0.000 0.495 90 W N 0.139 121.516 121.300 0.128 0.000 2.905 90 W HA 0.132 4.792 4.660 0.000 0.000 0.251 90 W C 0.338 176.915 176.519 0.098 0.000 1.305 90 W CA 0.192 57.685 57.345 0.247 0.000 1.465 90 W CB -0.320 29.288 29.460 0.247 0.000 1.122 90 W HN -0.163 nan 8.180 nan 0.000 0.659 91 L N 0.190 121.478 121.223 0.108 0.000 2.375 91 L HA 0.665 5.005 4.340 0.000 0.000 0.271 91 L C 0.683 177.496 176.870 -0.095 0.000 1.107 91 L CA -0.094 54.752 54.840 0.010 0.000 0.806 91 L CB 0.710 42.682 42.059 -0.145 0.000 1.146 91 L HN -0.249 nan 8.230 nan 0.000 0.447 92 G N 1.782 110.551 108.800 -0.053 0.000 2.660 92 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 92 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 92 G C -2.253 172.519 174.900 -0.214 0.000 1.432 92 G CA -0.577 44.363 45.100 -0.267 0.000 0.807 92 G HN 0.321 nan 8.290 nan 0.000 0.485 93 L N 0.798 121.933 121.223 -0.146 0.000 2.298 93 L HA 0.736 5.076 4.340 0.000 0.000 0.284 93 L C -1.424 175.528 176.870 0.137 0.000 1.013 93 L CA -1.248 53.662 54.840 0.117 0.000 0.824 93 L CB 0.369 42.579 42.059 0.252 0.000 1.221 93 L HN 0.480 nan 8.230 nan 0.000 0.418 94 Y N 5.593 126.055 120.300 0.269 0.000 2.387 94 Y HA 0.618 5.168 4.550 0.000 0.000 0.330 94 Y C -1.920 173.923 175.900 -0.095 0.000 1.133 94 Y CA -2.255 55.886 58.100 0.068 0.000 1.152 94 Y CB 0.726 39.215 38.460 0.048 0.000 1.215 94 Y HN 0.567 nan 8.280 nan 0.000 0.466 95 P HA 0.004 nan 4.420 nan 0.000 0.272 95 P C -2.584 174.649 177.300 -0.111 0.000 1.248 95 P CA -1.032 61.645 63.100 -0.705 0.000 0.799 95 P CB -0.330 30.748 31.700 -1.037 0.000 0.997 96 P HA -0.004 nan 4.420 nan 0.000 0.264 96 P C 0.253 177.584 177.300 0.052 0.000 1.193 96 P CA 0.540 63.733 63.100 0.155 0.000 0.763 96 P CB 0.589 32.514 31.700 0.376 0.000 0.810 97 K N 1.901 122.323 120.400 0.037 0.000 2.137 97 K HA 0.091 4.411 4.320 0.000 0.000 0.202 97 K C 1.160 177.703 176.600 -0.095 0.000 1.052 97 K CA 0.524 56.795 56.287 -0.027 0.000 0.961 97 K CB 0.092 32.578 32.500 -0.024 0.000 0.741 97 K HN 0.534 nan 8.250 nan 0.000 0.452 98 A N 1.451 124.161 122.820 -0.184 0.000 2.304 98 A HA 0.128 4.448 4.320 0.000 0.000 0.271 98 A C -0.299 176.937 177.584 -0.579 0.000 1.091 98 A CA -0.262 51.523 52.037 -0.420 0.000 0.812 98 A CB 0.589 19.230 19.000 -0.598 0.000 1.056 98 A HN 0.078 nan 8.150 nan 0.000 0.489 99 Q N 0.600 120.131 119.800 -0.449 0.000 2.344 99 Q HA 0.356 4.696 4.340 0.000 0.000 0.253 99 Q C -1.370 174.416 176.000 -0.355 0.000 1.050 99 Q CA 0.651 56.280 55.803 -0.290 0.000 0.912 99 Q CB -0.119 28.527 28.738 -0.154 0.000 1.258 99 Q HN 0.615 nan 8.270 nan 0.000 0.443 100 Y N 2.661 122.993 120.300 0.054 0.000 2.507 100 Y HA 0.364 4.914 4.550 0.000 0.000 0.254 100 Y C 1.525 177.460 175.900 0.060 0.000 1.171 100 Y CA 0.117 58.256 58.100 0.065 0.000 1.238 100 Y CB 0.223 38.740 38.460 0.095 0.000 1.148 100 Y HN 0.857 nan 8.280 nan 0.000 0.525 101 G N 0.950 109.817 108.800 0.112 0.000 2.591 101 G HA2 -0.349 3.611 3.960 0.000 0.000 0.298 101 G HA3 -0.349 3.611 3.960 0.000 0.000 0.298 101 G C 0.865 175.787 174.900 0.037 0.000 1.195 101 G CA 0.613 45.736 45.100 0.039 0.000 0.989 101 G HN 0.108 nan 8.290 nan 0.000 0.551 102 M N 2.845 122.446 119.600 0.003 0.000 2.431 102 M HA 0.255 4.735 4.480 0.000 0.000 0.237 102 M C 1.659 178.110 176.300 0.253 0.000 1.130 102 M CA 0.392 55.674 55.300 -0.031 0.000 1.002 102 M CB -0.533 31.996 32.600 -0.118 0.000 1.524 102 M HN 0.772 nan 8.290 nan 0.000 0.482 103 G N 1.278 110.226 108.800 0.248 0.000 2.340 103 G HA2 0.274 4.234 3.960 0.000 0.000 0.245 103 G HA3 0.274 4.234 3.960 0.000 0.000 0.245 103 G C 0.106 175.154 174.900 0.247 0.000 1.294 103 G CA -0.494 44.733 45.100 0.213 0.000 0.896 103 G HN 0.382 nan 8.290 nan 0.000 0.522 104 I N 4.742 125.378 120.570 0.111 0.000 2.752 104 I HA 0.021 4.191 4.170 0.000 0.000 0.286 104 I C -1.288 174.725 176.117 -0.173 0.000 1.180 104 I CA -0.942 60.335 61.300 -0.037 0.000 1.404 104 I CB 0.576 38.529 38.000 -0.078 0.000 1.389 104 I HN 0.336 nan 8.210 nan 0.000 0.549 105 P HA 0.245 nan 4.420 nan 0.000 0.277 105 P C -2.529 174.520 177.300 -0.420 0.000 1.240 105 P CA -1.598 61.222 63.100 -0.468 0.000 0.798 105 P CB -0.123 31.463 31.700 -0.191 0.000 0.979 106 P HA 0.026 nan 4.420 nan 0.000 0.266 106 P C 1.441 178.552 177.300 -0.314 0.000 1.193 106 P CA 0.099 62.992 63.100 -0.346 0.000 0.770 106 P CB 0.707 32.191 31.700 -0.360 0.000 0.836 107 L N 1.648 122.732 121.223 -0.232 0.000 2.081 107 L HA -0.237 4.104 4.340 0.000 0.000 0.212 107 L C 2.602 179.460 176.870 -0.020 0.000 1.080 107 L CA 1.819 56.469 54.840 -0.317 0.000 0.754 107 L CB -0.964 40.867 42.059 -0.380 0.000 0.893 107 L HN 0.653 nan 8.230 nan 0.000 0.433 108 H N -1.933 117.195 119.070 0.097 0.000 2.529 108 H HA -0.054 4.502 4.556 0.000 0.000 0.277 108 H C 0.131 175.576 175.328 0.195 0.000 0.999 108 H CA 0.821 56.988 56.048 0.198 0.000 1.256 108 H CB 0.019 29.878 29.762 0.162 0.000 1.402 108 H HN 0.232 nan 8.280 nan 0.000 0.566 109 D N -0.609 119.517 120.400 -0.457 0.000 2.749 109 D HA 0.269 4.909 4.640 0.000 0.000 0.338 109 D C 0.917 177.228 176.300 0.019 0.000 1.236 109 D CA 0.315 54.229 54.000 -0.143 0.000 0.845 109 D CB -0.158 40.570 40.800 -0.119 0.000 1.080 109 D HN 0.582 nan 8.370 nan 0.000 0.497 110 G N -0.155 108.706 108.800 0.102 0.000 2.231 110 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 110 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 110 G C 1.277 176.267 174.900 0.150 0.000 0.996 110 G CA 0.198 45.409 45.100 0.186 0.000 0.645 110 G HN 0.527 nan 8.290 nan 0.000 0.498 111 G N 0.142 108.916 108.800 -0.043 0.000 2.421 111 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 111 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 111 G C 1.464 176.252 174.900 -0.186 0.000 1.171 111 G CA 1.510 46.484 45.100 -0.211 0.000 0.775 111 G HN 0.549 nan 8.290 nan 0.000 0.543 112 W N -0.683 120.658 121.300 0.069 0.000 2.388 112 W HA 0.077 4.737 4.660 0.000 0.000 0.294 112 W C 2.291 178.842 176.519 0.055 0.000 1.212 112 W CA 0.173 57.550 57.345 0.054 0.000 1.271 112 W CB -0.328 29.181 29.460 0.082 0.000 1.126 112 W HN 0.314 nan 8.180 nan 0.000 0.535 113 W N 0.512 121.953 121.300 0.236 0.000 2.335 113 W HA -0.264 4.396 4.660 0.000 0.000 0.311 113 W C 2.170 178.764 176.519 0.126 0.000 1.213 113 W CA 1.694 59.172 57.345 0.222 0.000 1.274 113 W CB -0.900 28.676 29.460 0.193 0.000 1.148 113 W HN -0.165 nan 8.180 nan 0.000 0.498 114 L N 0.540 121.702 121.223 -0.101 0.000 2.046 114 L HA -0.245 4.095 4.340 0.000 0.000 0.208 114 L C 2.364 179.001 176.870 -0.389 0.000 1.077 114 L CA 1.970 56.534 54.840 -0.460 0.000 0.747 114 L CB -1.020 40.803 42.059 -0.392 0.000 0.896 114 L HN 0.018 nan 8.230 nan 0.000 0.432 115 M N -1.052 118.434 119.600 -0.189 0.000 2.086 115 M HA -0.125 4.355 4.480 0.000 0.000 0.261 115 M C 2.404 178.705 176.300 0.001 0.000 1.067 115 M CA 1.821 57.083 55.300 -0.063 0.000 1.116 115 M CB -1.591 31.074 32.600 0.108 0.000 1.348 115 M HN 0.385 nan 8.290 nan 0.000 0.407 116 A N -0.026 122.752 122.820 -0.070 0.000 1.933 116 A HA -0.009 4.312 4.320 0.000 0.000 0.218 116 A C 2.402 179.836 177.584 -0.249 0.000 1.175 116 A CA 1.917 53.825 52.037 -0.216 0.000 0.628 116 A CB -1.385 17.269 19.000 -0.577 0.000 0.814 116 A HN 0.527 nan 8.150 nan 0.000 0.444 117 G N -0.193 108.425 108.800 -0.304 0.000 2.408 117 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 117 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 117 G C 1.479 176.223 174.900 -0.260 0.000 1.150 117 G CA 1.162 46.106 45.100 -0.260 0.000 0.776 117 G HN 0.512 nan 8.290 nan 0.000 0.542 118 L N -0.453 120.569 121.223 -0.335 0.000 2.017 118 L HA 0.131 4.471 4.340 0.000 0.000 0.208 118 L C 2.484 179.074 176.870 -0.467 0.000 1.073 118 L CA 1.673 56.265 54.840 -0.412 0.000 0.745 118 L CB -0.636 41.112 42.059 -0.518 0.000 0.894 118 L HN 0.159 nan 8.230 nan 0.000 0.432 119 F N -0.720 119.126 119.950 -0.173 0.000 2.186 119 F HA -0.188 4.339 4.527 0.000 0.000 0.299 119 F C 2.581 178.317 175.800 -0.107 0.000 1.090 119 F CA 1.790 59.712 58.000 -0.129 0.000 1.307 119 F CB -0.628 38.347 39.000 -0.041 0.000 1.019 119 F HN 0.156 nan 8.300 nan 0.000 0.489 120 M N -0.391 119.230 119.600 0.034 0.000 2.108 120 M HA -0.242 4.238 4.480 0.000 0.000 0.261 120 M C 1.993 178.277 176.300 -0.026 0.000 1.066 120 M CA 2.094 57.403 55.300 0.015 0.000 1.107 120 M CB -0.501 32.121 32.600 0.037 0.000 1.356 120 M HN 0.082 nan 8.290 nan 0.000 0.406 121 T N 1.658 116.149 114.554 -0.105 0.000 2.746 121 T HA -0.118 4.232 4.350 0.000 0.000 0.267 121 T C 1.752 176.358 174.700 -0.157 0.000 1.039 121 T CA 1.541 63.561 62.100 -0.134 0.000 1.142 121 T CB -0.365 68.395 68.868 -0.179 0.000 0.866 121 T HN 0.418 nan 8.240 nan 0.000 0.444 122 L N 0.706 121.759 121.223 -0.283 0.000 2.093 122 L HA -0.066 4.274 4.340 0.000 0.000 0.208 122 L C 2.872 179.654 176.870 -0.146 0.000 1.085 122 L CA 0.889 55.458 54.840 -0.453 0.000 0.755 122 L CB -0.659 40.709 42.059 -1.153 0.000 0.904 122 L HN 0.271 nan 8.230 nan 0.000 0.435 123 S N 0.395 116.128 115.700 0.054 0.000 2.359 123 S HA -0.156 4.314 4.470 0.000 0.000 0.224 123 S C 2.001 176.760 174.600 0.265 0.000 1.035 123 S CA 1.312 59.674 58.200 0.271 0.000 1.018 123 S CB -0.183 63.130 63.200 0.190 0.000 0.876 123 S HN 0.307 nan 8.310 nan 0.000 0.448 124 L N 0.656 121.974 121.223 0.159 0.000 2.056 124 L HA 0.021 4.361 4.340 0.000 0.000 0.207 124 L C 2.859 179.857 176.870 0.213 0.000 1.078 124 L CA 1.151 56.105 54.840 0.190 0.000 0.749 124 L CB -1.196 40.892 42.059 0.047 0.000 0.901 124 L HN 0.476 nan 8.230 nan 0.000 0.433 125 G N -0.354 108.515 108.800 0.115 0.000 2.446 125 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 125 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 125 G C 1.721 176.795 174.900 0.290 0.000 1.168 125 G CA 1.002 46.181 45.100 0.132 0.000 0.771 125 G HN 0.377 nan 8.290 nan 0.000 0.551 126 S N -0.539 115.354 115.700 0.320 0.000 2.368 126 S HA -0.129 4.341 4.470 0.000 0.000 0.225 126 S C 1.840 176.681 174.600 0.402 0.000 1.030 126 S CA 0.981 59.405 58.200 0.374 0.000 0.999 126 S CB -0.398 63.083 63.200 0.468 0.000 0.844 126 S HN 0.616 nan 8.310 nan 0.000 0.459 127 W N 0.509 122.006 121.300 0.327 0.000 2.388 127 W HA -0.125 4.535 4.660 0.000 0.000 0.294 127 W C 1.926 178.731 176.519 0.475 0.000 1.212 127 W CA 0.784 58.354 57.345 0.376 0.000 1.271 127 W CB -0.403 29.303 29.460 0.411 0.000 1.126 127 W HN 0.447 nan 8.180 nan 0.000 0.535 128 W N 1.218 122.780 121.300 0.437 0.000 2.358 128 W HA -0.202 4.458 4.660 0.000 0.000 0.303 128 W C 2.256 178.863 176.519 0.146 0.000 1.208 128 W CA 2.365 59.883 57.345 0.290 0.000 1.274 128 W CB -0.776 28.649 29.460 -0.057 0.000 1.138 128 W HN -0.263 nan 8.180 nan 0.000 0.515 129 I N 0.338 121.061 120.570 0.254 0.000 2.226 129 I HA -0.338 3.832 4.170 0.000 0.000 0.245 129 I C 2.720 178.822 176.117 -0.026 0.000 1.100 129 I CA 1.813 63.173 61.300 0.100 0.000 1.374 129 I CB -0.753 37.371 38.000 0.206 0.000 1.057 129 I HN -0.008 nan 8.210 nan 0.000 0.413 130 R N 0.948 121.394 120.500 -0.091 0.000 2.081 130 R HA -0.156 4.184 4.340 0.000 0.000 0.235 130 R C 2.255 178.375 176.300 -0.299 0.000 1.131 130 R CA 1.657 57.628 56.100 -0.215 0.000 0.960 130 R CB -0.235 29.759 30.300 -0.510 0.000 0.856 130 R HN 0.164 nan 8.270 nan 0.000 0.436 131 V N 0.335 120.027 119.914 -0.370 0.000 2.427 131 V HA -0.228 3.892 4.120 0.000 0.000 0.248 131 V C 1.944 177.840 176.094 -0.330 0.000 1.051 131 V CA 1.794 63.901 62.300 -0.322 0.000 1.048 131 V CB -0.621 31.082 31.823 -0.199 0.000 0.666 131 V HN 0.412 nan 8.190 nan 0.000 0.456 132 Y N 0.964 120.893 120.300 -0.618 0.000 2.176 132 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 132 Y C 2.782 178.515 175.900 -0.279 0.000 1.122 132 Y CA 1.865 59.599 58.100 -0.611 0.000 1.128 132 Y CB -0.230 37.599 38.460 -1.050 0.000 1.005 132 Y HN 0.192 nan 8.280 nan 0.000 0.509 133 S N 0.732 116.430 115.700 -0.003 0.000 2.359 133 S HA -0.205 4.265 4.470 0.000 0.000 0.224 133 S C 1.959 176.498 174.600 -0.103 0.000 1.035 133 S CA 1.329 59.615 58.200 0.144 0.000 1.018 133 S CB -0.328 63.088 63.200 0.361 0.000 0.876 133 S HN 0.365 nan 8.310 nan 0.000 0.448 134 R N 1.289 121.641 120.500 -0.245 0.000 2.120 134 R HA 0.062 4.402 4.340 0.000 0.000 0.234 134 R C 2.400 178.474 176.300 -0.376 0.000 1.123 134 R CA 1.208 57.062 56.100 -0.410 0.000 0.975 134 R CB -1.071 28.997 30.300 -0.386 0.000 0.866 134 R HN 0.473 nan 8.270 nan 0.000 0.446 135 A N 1.034 123.662 122.820 -0.320 0.000 1.873 135 A HA -0.111 4.209 4.320 0.000 0.000 0.215 135 A C 2.178 179.591 177.584 -0.284 0.000 1.186 135 A CA 0.901 52.769 52.037 -0.282 0.000 0.616 135 A CB -0.235 18.598 19.000 -0.279 0.000 0.823 135 A HN 0.097 nan 8.150 nan 0.000 0.442 136 R N -0.331 119.984 120.500 -0.308 0.000 2.075 136 R HA -0.054 4.286 4.340 0.000 0.000 0.232 136 R C 2.399 178.559 176.300 -0.234 0.000 1.126 136 R CA 1.340 57.323 56.100 -0.194 0.000 0.963 136 R CB -1.010 29.251 30.300 -0.066 0.000 0.858 136 R HN 0.520 nan 8.270 nan 0.000 0.435 137 A N 0.916 123.411 122.820 -0.541 0.000 1.972 137 A HA -0.078 4.242 4.320 0.000 0.000 0.219 137 A C 2.060 179.334 177.584 -0.517 0.000 1.169 137 A CA 1.085 52.561 52.037 -0.935 0.000 0.635 137 A CB -0.329 17.729 19.000 -1.570 0.000 0.810 137 A HN 0.212 nan 8.150 nan 0.000 0.446 138 L N -1.193 119.795 121.223 -0.392 0.000 2.628 138 L HA 0.259 4.599 4.340 0.000 0.000 0.229 138 L C 1.368 178.126 176.870 -0.185 0.000 1.137 138 L CA 0.388 55.064 54.840 -0.272 0.000 0.909 138 L CB -0.050 41.857 42.059 -0.254 0.000 1.137 138 L HN 0.544 nan 8.230 nan 0.000 0.470 139 G N 0.984 109.684 108.800 -0.167 0.000 2.225 139 G HA2 -0.250 3.711 3.960 0.000 0.000 0.264 139 G HA3 -0.250 3.711 3.960 0.000 0.000 0.264 139 G C -0.125 174.719 174.900 -0.093 0.000 1.060 139 G CA -0.033 45.003 45.100 -0.107 0.000 0.833 139 G HN 0.234 nan 8.290 nan 0.000 0.498 140 L N -0.380 120.776 121.223 -0.112 0.000 2.322 140 L HA 0.783 5.123 4.340 0.000 0.000 0.269 140 L C 1.374 178.210 176.870 -0.058 0.000 1.012 140 L CA -0.776 54.013 54.840 -0.084 0.000 0.815 140 L CB 1.519 43.515 42.059 -0.106 0.000 1.295 140 L HN 0.228 nan 8.230 nan 0.000 0.438 141 G N -0.607 108.207 108.800 0.022 0.000 2.684 141 G HA2 0.290 4.250 3.960 0.000 0.000 0.255 141 G HA3 0.290 4.250 3.960 0.000 0.000 0.255 141 G C 0.530 175.476 174.900 0.077 0.000 1.219 141 G CA 0.035 45.191 45.100 0.094 0.000 0.901 141 G HN 0.699 nan 8.290 nan 0.000 0.548 142 T N -2.824 111.746 114.554 0.027 0.000 3.251 142 T HA 0.188 4.538 4.350 0.000 0.000 0.259 142 T C 1.173 175.958 174.700 0.143 0.000 0.998 142 T CA -0.084 62.014 62.100 -0.003 0.000 0.905 142 T CB -0.239 68.637 68.868 0.013 0.000 1.067 142 T HN 0.502 nan 8.240 nan 0.000 0.569 143 H N 1.293 120.435 119.070 0.121 0.000 2.387 143 H HA 0.108 4.664 4.556 0.000 0.000 0.299 143 H C 1.902 177.492 175.328 0.437 0.000 1.099 143 H CA 1.497 57.651 56.048 0.176 0.000 1.315 143 H CB -0.414 29.227 29.762 -0.201 0.000 1.380 143 H HN 0.387 nan 8.280 nan 0.000 0.513 144 I N 0.216 121.012 120.570 0.376 0.000 2.226 144 I HA -0.257 3.913 4.170 0.000 0.000 0.245 144 I C 2.599 178.880 176.117 0.273 0.000 1.100 144 I CA 0.992 62.485 61.300 0.323 0.000 1.374 144 I CB -0.369 37.717 38.000 0.142 0.000 1.057 144 I HN 0.335 nan 8.210 nan 0.000 0.413 145 A N 0.149 123.003 122.820 0.057 0.000 1.933 145 A HA -0.223 4.097 4.320 0.000 0.000 0.218 145 A C 1.983 179.640 177.584 0.121 0.000 1.175 145 A CA 1.353 53.320 52.037 -0.117 0.000 0.628 145 A CB -1.063 17.602 19.000 -0.557 0.000 0.814 145 A HN 0.574 nan 8.150 nan 0.000 0.444 146 W N -0.454 121.204 121.300 0.596 0.000 2.467 146 W HA -0.035 4.626 4.660 0.000 0.000 0.275 146 W C 2.218 179.027 176.519 0.484 0.000 1.239 146 W CA 0.867 58.557 57.345 0.576 0.000 1.266 146 W CB -0.212 29.574 29.460 0.543 0.000 1.112 146 W HN 0.507 nan 8.180 nan 0.000 0.576 147 N N -0.108 118.964 118.700 0.620 0.000 2.142 147 N HA -0.228 4.512 4.740 0.000 0.000 0.186 147 N C 1.763 177.486 175.510 0.355 0.000 1.023 147 N CA 1.348 54.548 53.050 0.251 0.000 0.852 147 N CB -0.459 38.103 38.487 0.126 0.000 0.998 147 N HN -0.069 nan 8.380 nan 0.000 0.424 148 F N 1.516 121.629 119.950 0.272 0.000 2.171 148 F HA 0.054 4.581 4.527 0.000 0.000 0.300 148 F C 2.131 178.144 175.800 0.355 0.000 1.090 148 F CA 1.105 59.288 58.000 0.305 0.000 1.293 148 F CB -0.978 38.221 39.000 0.330 0.000 1.013 148 F HN 0.108 nan 8.300 nan 0.000 0.486 149 A N 0.237 123.303 122.820 0.410 0.000 1.940 149 A HA -0.044 4.276 4.320 0.000 0.000 0.219 149 A C 2.469 180.135 177.584 0.137 0.000 1.176 149 A CA 1.866 53.960 52.037 0.095 0.000 0.631 149 A CB -1.446 17.645 19.000 0.151 0.000 0.814 149 A HN 0.446 nan 8.150 nan 0.000 0.446 150 A N -0.352 122.601 122.820 0.221 0.000 1.969 150 A HA 0.246 4.566 4.320 0.000 0.000 0.218 150 A C 2.451 180.184 177.584 0.248 0.000 1.169 150 A CA 1.787 53.950 52.037 0.210 0.000 0.635 150 A CB -0.826 18.242 19.000 0.114 0.000 0.810 150 A HN 0.969 nan 8.150 nan 0.000 0.445 151 A N 0.089 123.049 122.820 0.234 0.000 1.898 151 A HA -0.038 4.282 4.320 0.000 0.000 0.216 151 A C 2.088 179.797 177.584 0.209 0.000 1.181 151 A CA 1.422 53.617 52.037 0.264 0.000 0.620 151 A CB -0.573 18.627 19.000 0.333 0.000 0.819 151 A HN 0.472 nan 8.150 nan 0.000 0.442 152 I N -1.811 118.804 120.570 0.074 0.000 2.226 152 I HA -0.233 3.937 4.170 0.000 0.000 0.245 152 I C 2.332 178.462 176.117 0.023 0.000 1.100 152 I CA 1.472 62.747 61.300 -0.041 0.000 1.374 152 I CB -0.328 37.524 38.000 -0.247 0.000 1.057 152 I HN 0.419 nan 8.210 nan 0.000 0.413 153 F N 1.174 121.102 119.950 -0.036 0.000 2.171 153 F HA -0.285 4.242 4.527 0.000 0.000 0.300 153 F C 2.203 178.023 175.800 0.034 0.000 1.090 153 F CA 1.318 59.309 58.000 -0.016 0.000 1.293 153 F CB -0.495 38.510 39.000 0.008 0.000 1.013 153 F HN 0.020 nan 8.300 nan 0.000 0.486 154 F N 0.321 120.227 119.950 -0.074 0.000 2.134 154 F HA -0.172 4.355 4.527 0.000 0.000 0.299 154 F C 2.160 177.859 175.800 -0.169 0.000 1.097 154 F CA 1.691 59.612 58.000 -0.133 0.000 1.264 154 F CB -1.021 37.977 39.000 -0.003 0.000 1.001 154 F HN -0.169 nan 8.300 nan 0.000 0.479 155 V N 0.850 120.543 119.914 -0.369 0.000 2.392 155 V HA -0.314 3.807 4.120 0.000 0.000 0.249 155 V C 2.551 178.400 176.094 -0.409 0.000 1.059 155 V CA 1.946 63.995 62.300 -0.418 0.000 1.051 155 V CB -0.765 30.950 31.823 -0.180 0.000 0.658 155 V HN 0.381 nan 8.190 nan 0.000 0.455 156 L N -1.167 119.845 121.223 -0.353 0.000 2.093 156 L HA -0.179 4.161 4.340 0.000 0.000 0.208 156 L C 2.660 179.310 176.870 -0.367 0.000 1.085 156 L CA 1.311 55.964 54.840 -0.312 0.000 0.755 156 L CB -0.794 41.103 42.059 -0.270 0.000 0.904 156 L HN 0.380 nan 8.230 nan 0.000 0.435 157 C N 0.583 119.559 119.300 -0.540 0.000 2.413 157 C HA -0.180 4.280 4.460 0.000 0.000 0.276 157 C C 2.681 177.517 174.990 -0.257 0.000 1.236 157 C CA 1.143 59.916 59.018 -0.408 0.000 1.735 157 C CB -0.711 26.789 27.740 -0.400 0.000 2.031 157 C HN 0.609 nan 8.230 nan 0.000 0.474 158 I N -0.413 119.888 120.570 -0.448 0.000 2.761 158 I HA 0.158 4.328 4.170 0.000 0.000 0.261 158 I C 2.207 178.154 176.117 -0.285 0.000 1.198 158 I CA 1.782 62.848 61.300 -0.390 0.000 1.482 158 I CB -0.872 36.723 38.000 -0.676 0.000 1.100 158 I HN 0.238 nan 8.210 nan 0.000 0.445 159 G N 0.906 109.559 108.800 -0.244 0.000 2.459 159 G HA2 -0.098 3.862 3.960 0.000 0.000 0.213 159 G HA3 -0.098 3.862 3.960 0.000 0.000 0.213 159 G C 1.489 176.495 174.900 0.177 0.000 1.155 159 G CA 0.958 46.014 45.100 -0.073 0.000 0.811 159 G HN 0.675 nan 8.290 nan 0.000 0.534 160 C N -2.226 117.134 119.300 0.100 0.000 4.160 160 C HA 0.479 4.939 4.460 0.000 0.000 0.545 160 C C 2.371 177.381 174.990 0.033 0.000 1.470 160 C CA -0.109 59.044 59.018 0.225 0.000 2.412 160 C CB -0.597 27.310 27.740 0.278 0.000 3.601 160 C HN 0.205 nan 8.230 nan 0.000 0.589 161 I N 2.021 122.567 120.570 -0.040 0.000 2.233 161 I HA -0.117 4.053 4.170 0.000 0.000 0.243 161 I C 2.831 178.906 176.117 -0.071 0.000 1.093 161 I CA 2.341 63.598 61.300 -0.072 0.000 1.380 161 I CB -0.627 37.309 38.000 -0.106 0.000 1.067 161 I HN 0.512 nan 8.210 nan 0.000 0.413 162 H N 1.889 120.919 119.070 -0.067 0.000 2.321 162 H HA -0.097 4.459 4.556 0.000 0.000 0.300 162 H C -0.778 174.534 175.328 -0.025 0.000 1.087 162 H CA 1.840 57.879 56.048 -0.015 0.000 1.319 162 H CB -1.227 28.590 29.762 0.091 0.000 1.379 162 H HN 0.074 nan 8.280 nan 0.000 0.501 163 P HA -0.129 nan 4.420 nan 0.000 0.215 163 P C 1.494 178.480 177.300 -0.524 0.000 1.153 163 P CA 2.334 65.222 63.100 -0.354 0.000 0.853 163 P CB -0.106 31.517 31.700 -0.129 0.000 0.788 164 T N -0.351 113.902 114.554 -0.502 0.000 2.746 164 T HA -0.105 4.245 4.350 0.000 0.000 0.267 164 T C 1.746 176.254 174.700 -0.321 0.000 1.039 164 T CA 1.074 62.905 62.100 -0.449 0.000 1.142 164 T CB -0.911 67.774 68.868 -0.306 0.000 0.866 164 T HN 0.060 nan 8.240 nan 0.000 0.444 165 L N 1.255 122.305 121.223 -0.288 0.000 2.083 165 L HA -0.061 4.279 4.340 0.000 0.000 0.209 165 L C 2.597 179.303 176.870 -0.274 0.000 1.083 165 L CA 1.052 55.743 54.840 -0.248 0.000 0.752 165 L CB -0.533 41.397 42.059 -0.216 0.000 0.899 165 L HN 0.275 nan 8.230 nan 0.000 0.433 166 V N -3.789 115.919 119.914 -0.344 0.000 3.608 166 V HA 0.394 4.514 4.120 0.000 0.000 0.269 166 V C 1.252 177.215 176.094 -0.218 0.000 1.245 166 V CA 0.448 62.593 62.300 -0.258 0.000 1.138 166 V CB -0.256 31.427 31.823 -0.232 0.000 0.841 166 V HN 0.503 nan 8.190 nan 0.000 0.451 167 G N 0.016 108.652 108.800 -0.274 0.000 2.171 167 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 167 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 167 G C 0.078 174.831 174.900 -0.246 0.000 1.039 167 G CA 0.412 45.361 45.100 -0.252 0.000 0.759 167 G HN 1.368 nan 8.290 nan 0.000 0.501 168 S N -1.577 113.948 115.700 -0.291 0.000 2.668 168 S HA 0.479 4.949 4.470 0.000 0.000 0.277 168 S C 0.662 175.178 174.600 -0.141 0.000 1.170 168 S CA -0.128 57.968 58.200 -0.173 0.000 0.994 168 S CB 0.545 63.706 63.200 -0.065 0.000 1.051 168 S HN 0.367 nan 8.310 nan 0.000 0.484 169 W N 2.810 124.143 121.300 0.054 0.000 2.525 169 W HA -0.062 4.598 4.660 0.000 0.000 0.259 169 W C 2.511 178.993 176.519 -0.062 0.000 1.253 169 W CA 0.719 58.100 57.345 0.061 0.000 1.262 169 W CB 0.098 29.643 29.460 0.141 0.000 1.122 169 W HN 0.877 nan 8.180 nan 0.000 0.607 170 S N 0.038 115.841 115.700 0.172 0.000 2.500 170 S HA -0.170 4.300 4.470 0.000 0.000 0.239 170 S C 1.283 175.932 174.600 0.083 0.000 0.989 170 S CA 1.158 59.396 58.200 0.063 0.000 0.951 170 S CB -0.288 62.934 63.200 0.037 0.000 0.759 170 S HN 0.354 nan 8.310 nan 0.000 0.523 171 E N 1.220 121.524 120.200 0.174 0.000 2.479 171 E HA 0.184 4.535 4.350 0.000 0.000 0.193 171 E C 1.157 178.016 176.600 0.431 0.000 1.049 171 E CA 0.207 56.840 56.400 0.389 0.000 0.870 171 E CB 0.066 30.084 29.700 0.530 0.000 0.944 171 E HN 0.639 nan 8.360 nan 0.000 0.492 172 G N 1.310 110.171 108.800 0.101 0.000 2.634 172 G HA2 0.219 4.179 3.960 0.000 0.000 0.255 172 G HA3 0.219 4.179 3.960 0.000 0.000 0.255 172 G C 0.161 174.852 174.900 -0.348 0.000 1.205 172 G CA -0.513 44.565 45.100 -0.038 0.000 0.884 172 G HN -0.048 nan 8.290 nan 0.000 0.549 173 V N 2.681 122.275 119.914 -0.533 0.000 2.455 173 V HA 0.193 4.313 4.120 0.000 0.000 0.273 173 V C -1.711 174.165 176.094 -0.363 0.000 1.045 173 V CA -1.211 60.558 62.300 -0.884 0.000 0.976 173 V CB 1.149 32.318 31.823 -1.090 0.000 0.993 173 V HN 0.546 nan 8.190 nan 0.000 0.475 174 P HA 0.177 nan 4.420 nan 0.000 0.269 174 P C -0.756 176.413 177.300 -0.218 0.000 1.215 174 P CA -0.159 62.842 63.100 -0.165 0.000 0.780 174 P CB 0.309 31.888 31.700 -0.201 0.000 0.898 175 F N 1.205 121.161 119.950 0.010 0.000 2.411 175 F HA 0.635 5.162 4.527 0.000 0.000 0.350 175 F C 1.300 176.974 175.800 -0.210 0.000 1.114 175 F CA 0.723 58.663 58.000 -0.100 0.000 1.135 175 F CB 0.907 39.865 39.000 -0.069 0.000 1.120 175 F HN 0.473 nan 8.300 nan 0.000 0.495 176 G N 3.051 111.796 108.800 -0.092 0.000 2.352 176 G HA2 0.151 4.111 3.960 0.000 0.000 0.305 176 G HA3 0.151 4.111 3.960 0.000 0.000 0.305 176 G C -0.113 174.649 174.900 -0.229 0.000 1.537 176 G CA -0.998 43.973 45.100 -0.214 0.000 0.959 176 G HN 0.294 nan 8.290 nan 0.000 0.668 177 I N -0.511 119.819 120.570 -0.400 0.000 2.094 177 I HA -0.007 4.163 4.170 0.000 0.000 0.234 177 I C 2.486 178.493 176.117 -0.184 0.000 1.063 177 I CA 1.562 62.554 61.300 -0.514 0.000 1.328 177 I CB -1.171 36.084 38.000 -1.240 0.000 1.058 177 I HN 0.779 nan 8.210 nan 0.000 0.400 178 W N 1.087 122.221 121.300 -0.276 0.000 2.388 178 W HA -0.097 4.564 4.660 0.000 0.000 0.294 178 W C -0.193 176.284 176.519 -0.071 0.000 1.212 178 W CA -0.052 57.166 57.345 -0.212 0.000 1.271 178 W CB -1.803 27.441 29.460 -0.359 0.000 1.126 178 W HN 0.150 nan 8.180 nan 0.000 0.535 179 P HA -0.264 nan 4.420 nan 0.000 0.216 179 P C 1.445 178.852 177.300 0.179 0.000 1.150 179 P CA 2.016 65.218 63.100 0.169 0.000 0.837 179 P CB -0.429 31.251 31.700 -0.033 0.000 0.786 180 H N -1.205 117.862 119.070 -0.005 0.000 2.491 180 H HA -0.017 4.540 4.556 0.000 0.000 0.290 180 H C 1.551 176.955 175.328 0.126 0.000 1.050 180 H CA 0.887 56.931 56.048 -0.007 0.000 1.309 180 H CB -0.705 28.988 29.762 -0.114 0.000 1.392 180 H HN 0.036 nan 8.280 nan 0.000 0.554 181 I N 2.168 122.641 120.570 -0.163 0.000 2.406 181 I HA -0.140 4.030 4.170 0.000 0.000 0.249 181 I C 1.662 177.785 176.117 0.010 0.000 1.122 181 I CA 0.617 61.821 61.300 -0.159 0.000 1.431 181 I CB -0.734 37.264 38.000 -0.003 0.000 1.087 181 I HN 0.119 nan 8.210 nan 0.000 0.424 182 D N -0.799 119.651 120.400 0.083 0.000 2.178 182 D HA -0.250 4.390 4.640 0.000 0.000 0.202 182 D C 1.938 178.298 176.300 0.100 0.000 0.974 182 D CA 0.749 54.794 54.000 0.076 0.000 0.841 182 D CB -0.355 40.516 40.800 0.119 0.000 0.953 182 D HN 0.444 nan 8.370 nan 0.000 0.478 183 W N 1.788 123.079 121.300 -0.014 0.000 2.321 183 W HA -0.195 4.465 4.660 0.000 0.000 0.306 183 W C 1.882 178.373 176.519 -0.046 0.000 1.217 183 W CA 1.271 58.605 57.345 -0.018 0.000 1.257 183 W CB -0.399 29.032 29.460 -0.047 0.000 1.145 183 W HN -0.070 nan 8.180 nan 0.000 0.509 184 L N -0.296 120.895 121.223 -0.054 0.000 2.079 184 L HA -0.254 4.086 4.340 0.000 0.000 0.210 184 L C 2.442 179.102 176.870 -0.349 0.000 1.081 184 L CA 1.910 56.572 54.840 -0.298 0.000 0.752 184 L CB -1.357 40.654 42.059 -0.080 0.000 0.896 184 L HN -0.064 nan 8.230 nan 0.000 0.433 185 T N -0.377 114.054 114.554 -0.205 0.000 2.851 185 T HA -0.040 4.310 4.350 0.000 0.000 0.262 185 T C 2.067 176.650 174.700 -0.196 0.000 1.043 185 T CA 1.071 63.068 62.100 -0.171 0.000 1.140 185 T CB -0.185 68.624 68.868 -0.098 0.000 0.872 185 T HN 0.404 nan 8.240 nan 0.000 0.446 186 A N 0.932 123.639 122.820 -0.188 0.000 1.908 186 A HA -0.064 4.256 4.320 0.000 0.000 0.218 186 A C 2.006 179.426 177.584 -0.272 0.000 1.181 186 A CA 1.383 53.311 52.037 -0.183 0.000 0.627 186 A CB -0.971 17.965 19.000 -0.107 0.000 0.818 186 A HN 0.461 nan 8.150 nan 0.000 0.445 187 F N 0.339 119.906 119.950 -0.639 0.000 2.146 187 F HA -0.088 4.439 4.527 0.000 0.000 0.298 187 F C 2.851 178.351 175.800 -0.501 0.000 1.096 187 F CA 1.646 59.231 58.000 -0.691 0.000 1.275 187 F CB -0.264 37.926 39.000 -1.349 0.000 1.008 187 F HN 0.254 nan 8.300 nan 0.000 0.480 188 S N 0.256 115.707 115.700 -0.416 0.000 2.368 188 S HA -0.169 4.301 4.470 0.000 0.000 0.225 188 S C 2.187 176.731 174.600 -0.094 0.000 1.030 188 S CA 1.593 59.624 58.200 -0.282 0.000 0.999 188 S CB -0.565 62.471 63.200 -0.274 0.000 0.844 188 S HN 0.403 nan 8.310 nan 0.000 0.459 189 I N 1.163 121.644 120.570 -0.148 0.000 2.142 189 I HA -0.168 4.002 4.170 0.000 0.000 0.240 189 I C 2.802 178.812 176.117 -0.178 0.000 1.078 189 I CA 1.567 62.798 61.300 -0.115 0.000 1.343 189 I CB -0.378 37.550 38.000 -0.119 0.000 1.046 189 I HN 0.283 nan 8.210 nan 0.000 0.405 190 R N 1.007 121.305 120.500 -0.337 0.000 2.105 190 R HA -0.206 4.134 4.340 0.000 0.000 0.239 190 R C 1.143 177.053 176.300 -0.650 0.000 1.135 190 R CA 1.866 57.631 56.100 -0.558 0.000 0.967 190 R CB -0.630 29.172 30.300 -0.829 0.000 0.861 190 R HN 0.366 nan 8.270 nan 0.000 0.442 191 Y N -0.660 119.556 120.300 -0.141 0.000 2.658 191 Y HA 0.371 4.921 4.550 0.000 0.000 0.276 191 Y C 0.958 176.975 175.900 0.195 0.000 1.167 191 Y CA -0.304 57.797 58.100 0.001 0.000 1.230 191 Y CB 0.472 38.969 38.460 0.061 0.000 1.144 191 Y HN 0.307 nan 8.280 nan 0.000 0.529 192 G N 1.632 110.558 108.800 0.209 0.000 2.225 192 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 192 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 192 G C -0.201 174.938 174.900 0.398 0.000 1.060 192 G CA 0.246 45.502 45.100 0.259 0.000 0.833 192 G HN 0.582 nan 8.290 nan 0.000 0.498 193 N N -2.563 116.363 118.700 0.375 0.000 2.923 193 N HA -0.159 4.582 4.740 0.000 0.000 0.266 193 N C 0.344 176.136 175.510 0.470 0.000 1.595 193 N CA 0.698 53.987 53.050 0.399 0.000 1.455 193 N CB -1.386 37.370 38.487 0.448 0.000 0.816 193 N HN 0.316 nan 8.380 nan 0.000 0.485 194 F N 2.870 122.796 119.950 -0.039 0.000 2.546 194 F HA 0.028 4.555 4.527 0.000 0.000 0.298 194 F C 1.599 177.168 175.800 -0.386 0.000 1.120 194 F CA 0.628 58.429 58.000 -0.333 0.000 1.456 194 F CB -0.281 38.326 39.000 -0.655 0.000 1.088 194 F HN 0.623 nan 8.300 nan 0.000 0.572 195 Y N -2.026 118.311 120.300 0.063 0.000 2.333 195 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 195 Y C 1.683 177.462 175.900 -0.203 0.000 1.144 195 Y CA 1.340 59.435 58.100 -0.008 0.000 1.228 195 Y CB -1.075 37.357 38.460 -0.048 0.000 0.985 195 Y HN 0.062 nan 8.280 nan 0.000 0.542 196 Y N -2.114 118.321 120.300 0.225 0.000 2.461 196 Y HA 0.155 4.705 4.550 0.000 0.000 0.277 196 Y C 0.815 176.734 175.900 0.031 0.000 1.182 196 Y CA -0.841 57.396 58.100 0.229 0.000 1.276 196 Y CB 0.053 38.768 38.460 0.425 0.000 1.087 196 Y HN -0.047 nan 8.280 nan 0.000 0.519 197 C N 2.910 121.973 119.300 -0.394 0.000 2.373 197 C HA 0.239 4.699 4.460 0.000 0.000 0.354 197 C C -0.969 173.598 174.990 -0.705 0.000 1.249 197 C CA -2.172 56.130 59.018 -1.192 0.000 1.784 197 C CB 0.392 26.939 27.740 -1.990 0.000 2.408 197 C HN 0.279 nan 8.230 nan 0.000 0.542 198 P HA -0.078 nan 4.420 nan 0.000 0.218 198 P C 1.382 178.228 177.300 -0.757 0.000 1.148 198 P CA 1.633 64.292 63.100 -0.735 0.000 0.822 198 P CB -0.028 31.122 31.700 -0.916 0.000 0.784 199 W N -1.746 119.429 121.300 -0.209 0.000 2.584 199 W HA -0.022 4.638 4.660 0.000 0.000 0.264 199 W C 2.250 178.730 176.519 -0.065 0.000 1.264 199 W CA 0.730 58.085 57.345 0.017 0.000 1.306 199 W CB -1.064 28.354 29.460 -0.071 0.000 1.110 199 W HN 0.263 nan 8.180 nan 0.000 0.606 200 H N 0.089 119.004 119.070 -0.258 0.000 2.357 200 H HA -0.090 4.466 4.556 0.000 0.000 0.301 200 H C 2.292 177.485 175.328 -0.224 0.000 1.082 200 H CA 1.814 57.719 56.048 -0.237 0.000 1.342 200 H CB -0.226 29.319 29.762 -0.362 0.000 1.389 200 H HN 0.050 nan 8.280 nan 0.000 0.511 201 G N 0.254 108.885 108.800 -0.283 0.000 2.446 201 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 201 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 201 G C 1.437 176.100 174.900 -0.395 0.000 1.168 201 G CA 0.749 45.612 45.100 -0.395 0.000 0.771 201 G HN 0.306 nan 8.290 nan 0.000 0.551 202 F N 1.245 121.004 119.950 -0.317 0.000 2.095 202 F HA -0.075 4.452 4.527 0.000 0.000 0.298 202 F C 3.146 178.871 175.800 -0.125 0.000 1.104 202 F CA 1.459 59.314 58.000 -0.241 0.000 1.232 202 F CB -0.836 38.080 39.000 -0.139 0.000 0.987 202 F HN 0.180 nan 8.300 nan 0.000 0.475 203 S N 0.201 115.958 115.700 0.095 0.000 2.359 203 S HA -0.195 4.275 4.470 0.000 0.000 0.224 203 S C 2.169 176.687 174.600 -0.137 0.000 1.035 203 S CA 1.517 59.718 58.200 0.002 0.000 1.018 203 S CB -0.543 62.606 63.200 -0.086 0.000 0.876 203 S HN 0.292 nan 8.310 nan 0.000 0.448 204 I N 0.904 121.277 120.570 -0.329 0.000 2.226 204 I HA -0.107 4.063 4.170 0.000 0.000 0.245 204 I C 2.638 178.453 176.117 -0.503 0.000 1.100 204 I CA 1.126 62.104 61.300 -0.536 0.000 1.374 204 I CB -0.809 36.775 38.000 -0.694 0.000 1.057 204 I HN 0.421 nan 8.210 nan 0.000 0.413 205 G N 0.625 109.197 108.800 -0.380 0.000 2.418 205 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 205 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 205 G C 1.448 176.175 174.900 -0.289 0.000 1.158 205 G CA 0.542 45.443 45.100 -0.332 0.000 0.771 205 G HN 0.225 nan 8.290 nan 0.000 0.545 206 F N 1.550 121.400 119.950 -0.168 0.000 2.325 206 F HA 0.212 4.739 4.527 0.000 0.000 0.299 206 F C 2.885 178.676 175.800 -0.014 0.000 1.090 206 F CA 0.534 58.408 58.000 -0.210 0.000 1.392 206 F CB -0.247 38.540 39.000 -0.355 0.000 1.053 206 F HN 0.244 nan 8.300 nan 0.000 0.521 207 A N -0.756 122.129 122.820 0.108 0.000 1.872 207 A HA -0.145 4.175 4.320 0.000 0.000 0.214 207 A C 1.960 179.700 177.584 0.259 0.000 1.187 207 A CA 1.115 53.227 52.037 0.125 0.000 0.614 207 A CB -1.153 17.853 19.000 0.011 0.000 0.826 207 A HN 0.313 nan 8.150 nan 0.000 0.442 208 Y N 0.383 120.726 120.300 0.071 0.000 2.165 208 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 208 Y C 2.789 178.769 175.900 0.133 0.000 1.155 208 Y CA 0.473 58.619 58.100 0.077 0.000 1.164 208 Y CB -1.467 37.012 38.460 0.032 0.000 0.978 208 Y HN 0.311 nan 8.280 nan 0.000 0.513 209 G N -1.406 107.616 108.800 0.371 0.000 2.422 209 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 209 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 209 G C 1.868 177.011 174.900 0.404 0.000 1.140 209 G CA 1.101 46.474 45.100 0.455 0.000 0.775 209 G HN 0.455 nan 8.290 nan 0.000 0.545 210 C N 0.789 120.334 119.300 0.408 0.000 2.429 210 C HA 0.058 4.518 4.460 0.000 0.000 0.277 210 C C 3.236 178.370 174.990 0.239 0.000 1.262 210 C CA 0.771 59.960 59.018 0.285 0.000 1.733 210 C CB -1.083 26.809 27.740 0.253 0.000 2.010 210 C HN 0.504 nan 8.230 nan 0.000 0.483 211 G N -0.023 108.918 108.800 0.234 0.000 2.421 211 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 211 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 211 G C 1.614 176.607 174.900 0.156 0.000 1.171 211 G CA 0.774 45.989 45.100 0.192 0.000 0.775 211 G HN 0.540 nan 8.290 nan 0.000 0.543 212 L N -0.187 121.116 121.223 0.133 0.000 1.994 212 L HA 0.018 4.358 4.340 0.000 0.000 0.208 212 L C 2.899 179.800 176.870 0.053 0.000 1.071 212 L CA 1.070 55.959 54.840 0.081 0.000 0.745 212 L CB -0.184 41.914 42.059 0.066 0.000 0.892 212 L HN 0.210 nan 8.230 nan 0.000 0.431 213 L N -1.586 119.646 121.223 0.015 0.000 2.056 213 L HA -0.247 4.093 4.340 0.000 0.000 0.207 213 L C 2.461 179.391 176.870 0.100 0.000 1.078 213 L CA 1.033 55.828 54.840 -0.075 0.000 0.749 213 L CB -0.452 41.481 42.059 -0.211 0.000 0.901 213 L HN 0.274 nan 8.230 nan 0.000 0.433 214 F N 0.474 120.449 119.950 0.042 0.000 2.259 214 F HA -0.074 4.453 4.527 0.000 0.000 0.298 214 F C 2.427 178.270 175.800 0.072 0.000 1.088 214 F CA 0.708 58.761 58.000 0.087 0.000 1.358 214 F CB -0.673 38.386 39.000 0.098 0.000 1.040 214 F HN 0.005 nan 8.300 nan 0.000 0.505 215 A N -0.011 122.960 122.820 0.251 0.000 1.877 215 A HA -0.051 4.269 4.320 0.000 0.000 0.216 215 A C 2.486 180.158 177.584 0.147 0.000 1.186 215 A CA 1.947 54.061 52.037 0.128 0.000 0.620 215 A CB -1.316 17.741 19.000 0.095 0.000 0.822 215 A HN 0.330 nan 8.150 nan 0.000 0.443 216 A N -1.153 121.767 122.820 0.168 0.000 1.873 216 A HA -0.114 4.206 4.320 0.000 0.000 0.215 216 A C 2.094 179.822 177.584 0.239 0.000 1.186 216 A CA 2.063 54.234 52.037 0.224 0.000 0.616 216 A CB -0.837 18.198 19.000 0.058 0.000 0.823 216 A HN 0.730 nan 8.150 nan 0.000 0.442 217 H N -0.356 118.765 119.070 0.085 0.000 2.326 217 H HA 0.033 4.589 4.556 0.000 0.000 0.301 217 H C 2.183 177.609 175.328 0.162 0.000 1.081 217 H CA 1.810 57.906 56.048 0.079 0.000 1.334 217 H CB -0.741 29.020 29.762 -0.001 0.000 1.385 217 H HN 0.308 nan 8.280 nan 0.000 0.504 218 G N 0.120 108.998 108.800 0.130 0.000 2.476 218 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 218 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 218 G C 1.917 176.772 174.900 -0.074 0.000 1.164 218 G CA 1.331 46.414 45.100 -0.028 0.000 0.768 218 G HN 0.627 nan 8.290 nan 0.000 0.560 219 A N -0.179 122.630 122.820 -0.019 0.000 1.969 219 A HA 0.040 4.360 4.320 0.000 0.000 0.218 219 A C 2.516 180.050 177.584 -0.082 0.000 1.169 219 A CA 2.346 54.354 52.037 -0.047 0.000 0.635 219 A CB -0.772 18.216 19.000 -0.020 0.000 0.810 219 A HN 0.305 nan 8.150 nan 0.000 0.445 220 T N 0.368 114.906 114.554 -0.027 0.000 2.777 220 T HA -0.077 4.273 4.350 0.000 0.000 0.266 220 T C 1.736 176.398 174.700 -0.063 0.000 1.040 220 T CA 1.375 63.457 62.100 -0.031 0.000 1.141 220 T CB -0.231 68.776 68.868 0.231 0.000 0.868 220 T HN 0.295 nan 8.240 nan 0.000 0.444 221 I N 1.164 121.667 120.570 -0.112 0.000 2.439 221 I HA -0.000 4.170 4.170 0.000 0.000 0.251 221 I C 2.232 178.310 176.117 -0.065 0.000 1.139 221 I CA 0.949 62.194 61.300 -0.091 0.000 1.438 221 I CB -1.279 36.623 38.000 -0.164 0.000 1.085 221 I HN 0.281 nan 8.210 nan 0.000 0.427 222 L N 0.623 121.796 121.223 -0.084 0.000 2.083 222 L HA -0.150 4.191 4.340 0.000 0.000 0.209 222 L C 2.713 179.534 176.870 -0.082 0.000 1.083 222 L CA 1.257 56.050 54.840 -0.079 0.000 0.752 222 L CB -0.746 41.263 42.059 -0.084 0.000 0.899 222 L HN 0.167 nan 8.230 nan 0.000 0.433 223 A N 0.058 122.821 122.820 -0.096 0.000 2.019 223 A HA -0.096 4.224 4.320 0.000 0.000 0.219 223 A C 1.829 179.410 177.584 -0.005 0.000 1.164 223 A CA 1.663 53.641 52.037 -0.098 0.000 0.644 223 A CB -0.501 18.382 19.000 -0.195 0.000 0.805 223 A HN 0.357 nan 8.150 nan 0.000 0.449 224 V N -4.436 115.504 119.914 0.043 0.000 3.121 224 V HA 0.642 4.762 4.120 0.000 0.000 0.344 224 V C 1.527 177.706 176.094 0.142 0.000 1.390 224 V CA 0.305 62.744 62.300 0.232 0.000 1.177 224 V CB -0.658 31.293 31.823 0.213 0.000 1.163 224 V HN 0.389 nan 8.190 nan 0.000 0.484 225 A N 1.125 123.942 122.820 -0.005 0.000 2.019 225 A HA -0.075 4.245 4.320 0.000 0.000 0.219 225 A C 2.293 179.795 177.584 -0.137 0.000 1.164 225 A CA 1.594 53.599 52.037 -0.053 0.000 0.644 225 A CB -0.483 18.471 19.000 -0.077 0.000 0.805 225 A HN 0.561 nan 8.150 nan 0.000 0.449 226 R N -1.700 118.620 120.500 -0.300 0.000 2.241 226 R HA -0.083 4.257 4.340 0.000 0.000 0.224 226 R C 0.225 176.149 176.300 -0.627 0.000 1.101 226 R CA 1.197 56.973 56.100 -0.539 0.000 0.995 226 R CB -0.238 29.577 30.300 -0.810 0.000 0.870 226 R HN 0.632 nan 8.270 nan 0.000 0.463 227 F N -1.177 118.753 119.950 -0.033 0.000 2.654 227 F HA 0.345 4.872 4.527 0.000 0.000 0.303 227 F C 1.218 177.007 175.800 -0.018 0.000 1.099 227 F CA 0.021 58.007 58.000 -0.023 0.000 1.270 227 F CB 0.944 39.930 39.000 -0.023 0.000 1.024 227 F HN 0.023 nan 8.300 nan 0.000 0.548 228 G N 0.679 109.522 108.800 0.073 0.000 2.160 228 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 228 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 228 G C 1.354 176.296 174.900 0.068 0.000 1.022 228 G CA 0.147 45.277 45.100 0.050 0.000 0.741 228 G HN 0.667 nan 8.290 nan 0.000 0.508 229 G N 0.886 109.739 108.800 0.088 0.000 2.509 229 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 229 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 229 G C 1.422 176.363 174.900 0.067 0.000 1.124 229 G CA 1.509 46.660 45.100 0.086 0.000 0.776 229 G HN 0.777 nan 8.290 nan 0.000 0.547 230 D N 0.874 121.299 120.400 0.042 0.000 2.264 230 D HA -0.105 4.535 4.640 0.000 0.000 0.208 230 D C 1.171 177.494 176.300 0.039 0.000 0.966 230 D CA 0.257 54.279 54.000 0.036 0.000 0.864 230 D CB -0.280 40.527 40.800 0.011 0.000 0.933 230 D HN 0.216 nan 8.370 nan 0.000 0.499 231 R N 1.143 121.663 120.500 0.033 0.000 3.701 231 R HA 0.185 4.525 4.340 0.000 0.000 0.210 231 R C 0.920 177.237 176.300 0.027 0.000 1.598 231 R CA -0.065 56.048 56.100 0.022 0.000 1.427 231 R CB 0.067 30.376 30.300 0.016 0.000 1.339 231 R HN 0.248 nan 8.270 nan 0.000 0.720 232 E N 0.992 121.210 120.200 0.031 0.000 2.208 232 E HA -0.145 4.205 4.350 0.000 0.000 0.193 232 E C 1.386 177.986 176.600 0.000 0.000 0.988 232 E CA 0.721 57.146 56.400 0.042 0.000 0.828 232 E CB 0.178 29.911 29.700 0.055 0.000 0.763 232 E HN 0.397 nan 8.360 nan 0.000 0.478 233 I N 1.191 121.745 120.570 -0.027 0.000 2.226 233 I HA -0.205 3.965 4.170 0.000 0.000 0.245 233 I C 1.807 177.912 176.117 -0.019 0.000 1.100 233 I CA 1.495 62.771 61.300 -0.040 0.000 1.374 233 I CB -0.893 37.078 38.000 -0.048 0.000 1.057 233 I HN 0.032 nan 8.210 nan 0.000 0.413 234 E N 0.191 120.386 120.200 -0.007 0.000 2.371 234 E HA -0.085 4.265 4.350 0.000 0.000 0.194 234 E C 2.113 178.720 176.600 0.010 0.000 1.012 234 E CA 0.257 56.657 56.400 -0.001 0.000 0.860 234 E CB -0.125 29.576 29.700 0.001 0.000 0.811 234 E HN 0.388 nan 8.360 nan 0.000 0.502 235 Q N -0.083 119.729 119.800 0.021 0.000 2.230 235 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 235 Q C 2.123 178.142 176.000 0.031 0.000 0.963 235 Q CA 0.806 56.629 55.803 0.033 0.000 0.866 235 Q CB 0.068 28.838 28.738 0.053 0.000 0.931 235 Q HN 0.413 nan 8.270 nan 0.000 0.452 236 I N 0.737 121.321 120.570 0.022 0.000 2.163 236 I HA -0.230 3.940 4.170 0.000 0.000 0.240 236 I C 2.359 178.481 176.117 0.008 0.000 1.081 236 I CA 1.772 63.081 61.300 0.016 0.000 1.353 236 I CB -0.390 37.608 38.000 -0.003 0.000 1.054 236 I HN 0.227 nan 8.210 nan 0.000 0.407 237 T N -3.195 111.359 114.554 0.000 0.000 3.067 237 T HA -0.048 4.302 4.350 0.000 0.000 0.261 237 T C 0.413 175.114 174.700 0.003 0.000 1.110 237 T CA 0.459 62.558 62.100 -0.002 0.000 1.113 237 T CB -0.062 68.801 68.868 -0.008 0.000 0.917 237 T HN 0.151 nan 8.240 nan 0.000 0.499 238 D N 0.848 121.252 120.400 0.007 0.000 2.527 238 D HA 0.191 4.831 4.640 0.000 0.000 0.242 238 D C -0.552 175.755 176.300 0.012 0.000 1.285 238 D CA -0.477 53.528 54.000 0.008 0.000 0.886 238 D CB 0.604 41.408 40.800 0.006 0.000 1.402 238 D HN 0.082 nan 8.370 nan 0.000 0.528 239 R N 1.626 122.133 120.500 0.013 0.000 2.481 239 R HA 0.258 4.598 4.340 0.000 0.000 0.291 239 R C 0.123 176.428 176.300 0.008 0.000 0.934 239 R CA 0.792 56.900 56.100 0.013 0.000 1.116 239 R CB 0.142 30.448 30.300 0.011 0.000 0.895 239 R HN 0.457 nan 8.270 nan 0.000 0.410 240 G N 1.020 109.825 108.800 0.009 0.000 2.735 240 G HA2 0.101 4.061 3.960 0.000 0.000 0.301 240 G HA3 0.101 4.061 3.960 0.000 0.000 0.301 240 G C 0.502 175.385 174.900 -0.028 0.000 1.279 240 G CA -0.289 44.813 45.100 0.003 0.000 1.019 240 G HN 0.564 nan 8.290 nan 0.000 0.497 241 T N -0.350 114.172 114.554 -0.053 0.000 2.929 241 T HA -0.037 4.314 4.350 0.000 0.000 0.271 241 T C 2.563 177.117 174.700 -0.243 0.000 1.085 241 T CA 2.257 64.261 62.100 -0.159 0.000 1.125 241 T CB -0.524 68.220 68.868 -0.206 0.000 0.874 241 T HN 0.664 nan 8.240 nan 0.000 0.494 242 A N 0.882 123.638 122.820 -0.107 0.000 1.873 242 A HA -0.077 4.243 4.320 0.000 0.000 0.218 242 A C 2.459 180.014 177.584 -0.048 0.000 1.193 242 A CA 2.343 54.360 52.037 -0.034 0.000 0.629 242 A CB -0.989 18.078 19.000 0.111 0.000 0.826 242 A HN 0.755 nan 8.150 nan 0.000 0.447 243 V N -3.134 116.771 119.914 -0.016 0.000 3.506 243 V HA 0.076 4.196 4.120 0.000 0.000 0.263 243 V C 1.607 177.686 176.094 -0.025 0.000 1.203 243 V CA 1.350 63.656 62.300 0.009 0.000 1.133 243 V CB -0.447 31.405 31.823 0.049 0.000 0.802 243 V HN 0.544 nan 8.190 nan 0.000 0.459 244 E N 1.195 121.354 120.200 -0.069 0.000 2.047 244 E HA -0.143 4.207 4.350 0.000 0.000 0.191 244 E C 2.395 178.902 176.600 -0.155 0.000 0.987 244 E CA 1.507 57.850 56.400 -0.096 0.000 0.799 244 E CB -0.120 29.519 29.700 -0.101 0.000 0.752 244 E HN 0.593 nan 8.360 nan 0.000 0.449 245 R N 0.497 120.875 120.500 -0.202 0.000 2.090 245 R HA -0.026 4.314 4.340 0.000 0.000 0.228 245 R C 2.383 178.582 176.300 -0.168 0.000 1.110 245 R CA 0.945 56.895 56.100 -0.249 0.000 0.973 245 R CB -0.247 29.857 30.300 -0.328 0.000 0.869 245 R HN 0.081 nan 8.270 nan 0.000 0.440 246 A N 1.527 124.301 122.820 -0.076 0.000 1.877 246 A HA -0.147 4.173 4.320 0.000 0.000 0.216 246 A C 2.405 180.069 177.584 0.134 0.000 1.186 246 A CA 1.784 53.848 52.037 0.046 0.000 0.620 246 A CB -0.752 18.308 19.000 0.100 0.000 0.822 246 A HN 0.388 nan 8.150 nan 0.000 0.443 247 A N -0.432 122.418 122.820 0.050 0.000 1.908 247 A HA -0.065 4.255 4.320 0.000 0.000 0.218 247 A C 2.177 179.710 177.584 -0.086 0.000 1.181 247 A CA 1.593 53.654 52.037 0.040 0.000 0.627 247 A CB -0.585 18.414 19.000 -0.001 0.000 0.818 247 A HN 0.482 nan 8.150 nan 0.000 0.445 248 L N -2.176 118.873 121.223 -0.291 0.000 2.156 248 L HA -0.083 4.257 4.340 0.000 0.000 0.208 248 L C 2.417 178.743 176.870 -0.907 0.000 1.095 248 L CA 1.104 55.505 54.840 -0.733 0.000 0.770 248 L CB -0.489 40.979 42.059 -0.985 0.000 0.914 248 L HN 0.519 nan 8.230 nan 0.000 0.439 249 F N 0.190 119.753 119.950 -0.645 0.000 2.091 249 F HA -0.278 4.249 4.527 0.000 0.000 0.299 249 F C 1.983 177.471 175.800 -0.520 0.000 1.103 249 F CA 1.776 59.429 58.000 -0.578 0.000 1.228 249 F CB -0.418 38.212 39.000 -0.616 0.000 0.984 249 F HN -0.018 nan 8.300 nan 0.000 0.477 250 W N 0.318 121.489 121.300 -0.215 0.000 2.418 250 W HA 0.004 4.664 4.660 0.000 0.000 0.292 250 W C 2.799 179.131 176.519 -0.312 0.000 1.213 250 W CA 1.117 58.300 57.345 -0.270 0.000 1.283 250 W CB -0.523 28.836 29.460 -0.168 0.000 1.119 250 W HN -0.127 nan 8.180 nan 0.000 0.542 251 R N -0.273 120.193 120.500 -0.057 0.000 2.081 251 R HA -0.196 4.144 4.340 0.000 0.000 0.235 251 R C 1.863 178.232 176.300 0.115 0.000 1.131 251 R CA 1.955 58.055 56.100 0.001 0.000 0.960 251 R CB -0.634 29.668 30.300 0.004 0.000 0.856 251 R HN 0.143 nan 8.270 nan 0.000 0.436 252 W N 0.078 121.285 121.300 -0.155 0.000 2.467 252 W HA 0.038 4.698 4.660 0.000 0.000 0.275 252 W C 2.023 178.403 176.519 -0.232 0.000 1.239 252 W CA 0.812 58.050 57.345 -0.179 0.000 1.266 252 W CB -0.847 28.490 29.460 -0.206 0.000 1.112 252 W HN 0.118 nan 8.180 nan 0.000 0.576 253 T N 0.869 115.335 114.554 -0.147 0.000 2.781 253 T HA -0.030 4.320 4.350 0.000 0.000 0.252 253 T C 1.721 176.387 174.700 -0.056 0.000 1.039 253 T CA 1.547 63.516 62.100 -0.218 0.000 1.147 253 T CB -0.273 68.275 68.868 -0.533 0.000 0.865 253 T HN 0.206 nan 8.240 nan 0.000 0.423 254 I N -1.824 118.731 120.570 -0.026 0.000 4.018 254 I HA 0.571 4.741 4.170 0.000 0.000 0.337 254 I C 1.503 177.678 176.117 0.097 0.000 1.327 254 I CA 0.255 61.562 61.300 0.012 0.000 1.100 254 I CB 0.137 38.082 38.000 -0.093 0.000 1.025 254 I HN 0.428 nan 8.210 nan 0.000 0.396 255 G N 2.283 111.143 108.800 0.100 0.000 2.195 255 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 255 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 255 G C 0.019 175.109 174.900 0.317 0.000 0.984 255 G CA 0.368 45.595 45.100 0.211 0.000 0.633 255 G HN 0.690 nan 8.290 nan 0.000 0.525 256 F N -0.037 119.959 119.950 0.078 0.000 2.685 256 F HA 0.799 5.326 4.527 0.000 0.000 0.315 256 F C -0.778 175.057 175.800 0.058 0.000 1.126 256 F CA -1.260 56.779 58.000 0.066 0.000 0.950 256 F CB 0.892 39.926 39.000 0.056 0.000 1.360 256 F HN 0.371 nan 8.300 nan 0.000 0.469 257 N N 0.863 119.625 118.700 0.104 0.000 2.708 257 N HA 0.692 5.432 4.740 0.000 0.000 0.257 257 N C -1.761 173.789 175.510 0.066 0.000 1.373 257 N CA -0.674 52.360 53.050 -0.026 0.000 0.843 257 N CB 2.047 40.551 38.487 0.028 0.000 1.503 257 N HN 1.086 nan 8.380 nan 0.000 0.504 258 A N 0.141 122.950 122.820 -0.018 0.000 2.298 258 A HA 0.771 5.091 4.320 0.000 0.000 0.302 258 A C 0.416 178.040 177.584 0.067 0.000 1.177 258 A CA -0.152 51.922 52.037 0.062 0.000 0.912 258 A CB 0.310 19.290 19.000 -0.034 0.000 1.331 258 A HN 0.860 nan 8.150 nan 0.000 0.504 259 T N -2.775 111.832 114.554 0.089 0.000 2.937 259 T HA 0.439 4.789 4.350 0.000 0.000 0.283 259 T C 0.892 175.639 174.700 0.078 0.000 1.012 259 T CA 0.009 62.155 62.100 0.076 0.000 0.997 259 T CB 0.688 69.602 68.868 0.076 0.000 1.136 259 T HN 0.608 nan 8.240 nan 0.000 0.551 260 I N 0.273 120.901 120.570 0.096 0.000 2.493 260 I HA 0.027 4.197 4.170 0.000 0.000 0.254 260 I C 2.319 178.571 176.117 0.224 0.000 1.160 260 I CA 1.377 62.766 61.300 0.150 0.000 1.445 260 I CB -0.608 37.488 38.000 0.160 0.000 1.086 260 I HN 0.925 nan 8.210 nan 0.000 0.433 261 E N -0.232 120.060 120.200 0.154 0.000 2.051 261 E HA -0.189 4.161 4.350 0.000 0.000 0.189 261 E C 2.278 178.974 176.600 0.161 0.000 0.979 261 E CA 1.272 57.763 56.400 0.153 0.000 0.803 261 E CB -0.145 29.589 29.700 0.056 0.000 0.761 261 E HN 0.586 nan 8.360 nan 0.000 0.451 262 S N 0.145 115.920 115.700 0.125 0.000 2.423 262 S HA -0.095 4.375 4.470 0.000 0.000 0.231 262 S C 2.117 176.860 174.600 0.238 0.000 1.014 262 S CA 0.916 59.207 58.200 0.153 0.000 0.965 262 S CB -0.113 63.192 63.200 0.175 0.000 0.785 262 S HN 0.207 nan 8.310 nan 0.000 0.495 263 V N 1.939 121.903 119.914 0.084 0.000 2.594 263 V HA -0.165 3.955 4.120 0.000 0.000 0.253 263 V C 2.064 177.994 176.094 -0.273 0.000 1.069 263 V CA 2.136 64.365 62.300 -0.118 0.000 1.082 263 V CB -0.869 30.723 31.823 -0.385 0.000 0.680 263 V HN 0.674 nan 8.190 nan 0.000 0.469 264 H N -0.345 118.679 119.070 -0.077 0.000 2.470 264 H HA 0.066 4.622 4.556 0.000 0.000 0.289 264 H C 2.468 177.849 175.328 0.088 0.000 1.033 264 H CA 1.360 57.369 56.048 -0.065 0.000 1.331 264 H CB -0.006 29.708 29.762 -0.080 0.000 1.414 264 H HN 0.358 nan 8.280 nan 0.000 0.545 265 R N -0.361 120.255 120.500 0.193 0.000 2.075 265 R HA -0.141 4.199 4.340 0.000 0.000 0.232 265 R C 1.613 178.106 176.300 0.322 0.000 1.126 265 R CA 1.420 57.640 56.100 0.200 0.000 0.963 265 R CB -0.371 29.952 30.300 0.038 0.000 0.858 265 R HN 0.376 nan 8.270 nan 0.000 0.435 266 W N 0.537 121.911 121.300 0.124 0.000 2.338 266 W HA -0.097 4.563 4.660 0.000 0.000 0.304 266 W C 2.448 179.057 176.519 0.149 0.000 1.212 266 W CA 1.449 58.883 57.345 0.148 0.000 1.264 266 W CB -0.708 28.700 29.460 -0.087 0.000 1.142 266 W HN 0.238 nan 8.180 nan 0.000 0.512 267 G N -1.070 107.881 108.800 0.251 0.000 2.402 267 G HA2 -0.306 3.654 3.960 0.000 0.000 0.216 267 G HA3 -0.306 3.654 3.960 0.000 0.000 0.216 267 G C 1.109 176.167 174.900 0.262 0.000 1.162 267 G CA 0.850 46.021 45.100 0.119 0.000 0.777 267 G HN 0.349 nan 8.290 nan 0.000 0.539 268 W N 0.668 122.059 121.300 0.152 0.000 2.358 268 W HA -0.039 4.621 4.660 0.000 0.000 0.303 268 W C 2.098 178.759 176.519 0.237 0.000 1.208 268 W CA 1.424 58.876 57.345 0.179 0.000 1.274 268 W CB -0.340 29.231 29.460 0.185 0.000 1.138 268 W HN 0.126 nan 8.180 nan 0.000 0.515 269 F N -0.249 119.936 119.950 0.392 0.000 2.113 269 F HA -0.161 4.366 4.527 0.000 0.000 0.297 269 F C 2.007 177.851 175.800 0.073 0.000 1.103 269 F CA 1.725 59.848 58.000 0.206 0.000 1.248 269 F CB -1.233 37.936 39.000 0.281 0.000 0.999 269 F HN -0.175 nan 8.300 nan 0.000 0.475 270 F N 0.200 120.077 119.950 -0.120 0.000 2.161 270 F HA -0.166 4.361 4.527 0.000 0.000 0.300 270 F C 3.043 178.694 175.800 -0.249 0.000 1.089 270 F CA 1.540 59.443 58.000 -0.162 0.000 1.282 270 F CB -1.444 37.669 39.000 0.188 0.000 1.010 270 F HN 0.101 nan 8.300 nan 0.000 0.485 271 S N 0.025 115.713 115.700 -0.019 0.000 2.348 271 S HA -0.190 4.280 4.470 0.000 0.000 0.221 271 S C 2.209 176.644 174.600 -0.274 0.000 1.033 271 S CA 1.218 59.353 58.200 -0.108 0.000 1.010 271 S CB -0.713 62.430 63.200 -0.094 0.000 0.891 271 S HN 0.284 nan 8.310 nan 0.000 0.442 272 L N 1.466 122.411 121.223 -0.464 0.000 2.021 272 L HA -0.115 4.225 4.340 0.000 0.000 0.215 272 L C 2.316 178.902 176.870 -0.473 0.000 1.074 272 L CA 1.983 56.522 54.840 -0.502 0.000 0.760 272 L CB -0.469 41.169 42.059 -0.702 0.000 0.889 272 L HN 0.339 nan 8.230 nan 0.000 0.433 273 M N -1.570 117.579 119.600 -0.752 0.000 2.394 273 M HA -0.081 4.399 4.480 0.000 0.000 0.264 273 M C 2.185 178.109 176.300 -0.626 0.000 1.073 273 M CA 0.901 55.605 55.300 -0.992 0.000 1.111 273 M CB -1.027 30.223 32.600 -2.251 0.000 1.401 273 M HN 0.173 nan 8.290 nan 0.000 0.448 274 V N 0.171 119.853 119.914 -0.386 0.000 2.332 274 V HA -0.285 3.835 4.120 0.000 0.000 0.248 274 V C 2.544 178.511 176.094 -0.211 0.000 1.055 274 V CA 1.451 63.648 62.300 -0.172 0.000 1.038 274 V CB -0.570 31.195 31.823 -0.097 0.000 0.651 274 V HN 0.397 nan 8.190 nan 0.000 0.450 275 M N -1.066 118.411 119.600 -0.204 0.000 2.287 275 M HA -0.004 4.476 4.480 0.000 0.000 0.266 275 M C 2.266 178.528 176.300 -0.064 0.000 1.079 275 M CA 1.132 56.335 55.300 -0.160 0.000 1.146 275 M CB -0.700 31.887 32.600 -0.022 0.000 1.374 275 M HN 0.265 nan 8.290 nan 0.000 0.435 276 V N 0.276 120.135 119.914 -0.091 0.000 2.295 276 V HA -0.240 3.880 4.120 0.000 0.000 0.246 276 V C 2.460 178.553 176.094 -0.002 0.000 1.049 276 V CA 1.988 64.266 62.300 -0.035 0.000 1.024 276 V CB -0.871 30.873 31.823 -0.131 0.000 0.648 276 V HN 0.422 nan 8.190 nan 0.000 0.447 277 S N 0.195 115.868 115.700 -0.046 0.000 2.368 277 S HA -0.161 4.309 4.470 0.000 0.000 0.225 277 S C 2.224 176.916 174.600 0.154 0.000 1.030 277 S CA 1.377 59.647 58.200 0.116 0.000 0.999 277 S CB -0.533 62.754 63.200 0.145 0.000 0.844 277 S HN 0.652 nan 8.310 nan 0.000 0.459 278 A N 1.609 124.424 122.820 -0.009 0.000 1.883 278 A HA -0.105 4.215 4.320 0.000 0.000 0.217 278 A C 2.355 180.043 177.584 0.174 0.000 1.186 278 A CA 1.969 53.966 52.037 -0.068 0.000 0.624 278 A CB -1.018 17.566 19.000 -0.694 0.000 0.822 278 A HN 0.447 nan 8.150 nan 0.000 0.444 279 S N -0.405 115.436 115.700 0.235 0.000 2.359 279 S HA -0.154 4.316 4.470 0.000 0.000 0.224 279 S C 1.905 176.613 174.600 0.180 0.000 1.035 279 S CA 1.521 59.914 58.200 0.322 0.000 1.018 279 S CB -0.599 62.838 63.200 0.395 0.000 0.876 279 S HN 0.346 nan 8.310 nan 0.000 0.448 280 V N 1.732 121.699 119.914 0.088 0.000 2.332 280 V HA -0.170 3.950 4.120 0.000 0.000 0.248 280 V C 2.628 178.576 176.094 -0.242 0.000 1.055 280 V CA 1.956 64.176 62.300 -0.134 0.000 1.038 280 V CB -1.548 30.088 31.823 -0.312 0.000 0.651 280 V HN 0.601 nan 8.190 nan 0.000 0.450 281 G N 0.035 108.814 108.800 -0.036 0.000 2.418 281 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 281 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 281 G C 1.464 176.431 174.900 0.112 0.000 1.158 281 G CA 0.874 46.002 45.100 0.047 0.000 0.771 281 G HN 0.391 nan 8.290 nan 0.000 0.545 282 I N 0.749 121.439 120.570 0.199 0.000 2.315 282 I HA -0.010 4.160 4.170 0.000 0.000 0.248 282 I C 2.786 178.994 176.117 0.153 0.000 1.117 282 I CA 0.698 62.140 61.300 0.237 0.000 1.404 282 I CB -0.941 37.203 38.000 0.241 0.000 1.071 282 I HN 0.167 nan 8.210 nan 0.000 0.419 283 L N -0.091 121.188 121.223 0.093 0.000 2.093 283 L HA -0.176 4.164 4.340 0.000 0.000 0.208 283 L C 2.503 179.389 176.870 0.027 0.000 1.085 283 L CA 1.041 55.918 54.840 0.062 0.000 0.755 283 L CB -0.426 41.667 42.059 0.058 0.000 0.904 283 L HN 0.192 nan 8.230 nan 0.000 0.435 284 L N -1.072 120.162 121.223 0.018 0.000 2.217 284 L HA -0.038 4.302 4.340 0.000 0.000 0.211 284 L C 0.895 177.773 176.870 0.012 0.000 1.107 284 L CA 0.307 55.180 54.840 0.055 0.000 0.783 284 L CB -0.553 41.508 42.059 0.004 0.000 0.919 284 L HN 0.118 nan 8.230 nan 0.000 0.442 285 T N 0.289 114.892 114.554 0.082 0.000 2.834 285 T HA 0.328 4.678 4.350 0.000 0.000 0.298 285 T C 1.101 175.604 174.700 -0.327 0.000 0.966 285 T CA 0.773 62.816 62.100 -0.095 0.000 1.141 285 T CB 1.107 69.993 68.868 0.030 0.000 0.905 285 T HN 0.569 nan 8.240 nan 0.000 0.535 286 G N 3.824 112.376 108.800 -0.413 0.000 2.498 286 G HA2 -0.365 3.595 3.960 0.000 0.000 0.229 286 G HA3 -0.365 3.595 3.960 0.000 0.000 0.229 286 G C 1.354 176.153 174.900 -0.169 0.000 1.156 286 G CA 0.644 45.654 45.100 -0.150 0.000 0.680 286 G HN 0.682 nan 8.290 nan 0.000 0.512 287 T N 0.099 114.469 114.554 -0.307 0.000 2.674 287 T HA 0.116 4.466 4.350 0.000 0.000 0.265 287 T C 1.722 175.965 174.700 -0.762 0.000 1.039 287 T CA 1.977 63.682 62.100 -0.658 0.000 1.150 287 T CB -0.222 68.078 68.868 -0.947 0.000 0.864 287 T HN 0.367 nan 8.240 nan 0.000 0.427 288 F N -0.388 119.497 119.950 -0.108 0.000 2.831 288 F HA 0.447 4.974 4.527 0.000 0.000 0.334 288 F C 0.020 175.702 175.800 -0.198 0.000 1.071 288 F CA -0.859 57.071 58.000 -0.117 0.000 1.172 288 F CB 0.732 39.672 39.000 -0.099 0.000 1.054 288 F HN -0.156 nan 8.300 nan 0.000 0.572 289 V N 0.284 120.062 119.914 -0.226 0.000 2.638 289 V HA 0.317 4.437 4.120 0.000 0.000 0.306 289 V C -0.217 175.653 176.094 -0.375 0.000 1.052 289 V CA -0.558 61.447 62.300 -0.491 0.000 0.885 289 V CB 2.234 33.218 31.823 -1.399 0.000 0.999 289 V HN -0.147 nan 8.190 nan 0.000 0.424 290 D N 2.155 122.438 120.400 -0.195 0.000 2.379 290 D HA 0.098 4.738 4.640 0.000 0.000 0.218 290 D C 0.431 176.743 176.300 0.020 0.000 1.006 290 D CA 0.813 54.807 54.000 -0.010 0.000 0.893 290 D CB 0.496 41.301 40.800 0.008 0.000 1.019 290 D HN 0.498 nan 8.370 nan 0.000 0.503 291 N N -0.072 118.597 118.700 -0.052 0.000 2.581 291 N HA 0.023 4.763 4.740 0.000 0.000 0.279 291 N C -0.069 175.522 175.510 0.135 0.000 1.124 291 N CA -0.351 52.745 53.050 0.078 0.000 0.833 291 N CB 0.137 38.686 38.487 0.102 0.000 1.338 291 N HN -0.034 nan 8.380 nan 0.000 0.533 292 W N 1.763 123.222 121.300 0.265 0.000 2.363 292 W HA -0.166 4.494 4.660 0.000 0.000 0.296 292 W C 1.792 178.543 176.519 0.387 0.000 1.212 292 W CA 0.705 58.225 57.345 0.293 0.000 1.260 292 W CB -0.220 29.364 29.460 0.206 0.000 1.131 292 W HN 0.668 nan 8.180 nan 0.000 0.530 293 Y N 0.455 120.981 120.300 0.377 0.000 2.145 293 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 293 Y C 2.088 178.027 175.900 0.064 0.000 1.145 293 Y CA 1.821 59.938 58.100 0.027 0.000 1.148 293 Y CB -0.762 37.594 38.460 -0.173 0.000 0.981 293 Y HN -0.148 nan 8.280 nan 0.000 0.507 294 L N -1.373 119.849 121.223 -0.002 0.000 2.141 294 L HA -0.198 4.142 4.340 0.000 0.000 0.209 294 L C 2.292 179.154 176.870 -0.014 0.000 1.094 294 L CA 1.487 56.264 54.840 -0.105 0.000 0.763 294 L CB -0.734 41.346 42.059 0.036 0.000 0.908 294 L HN 0.487 nan 8.230 nan 0.000 0.437 295 W N 0.102 121.385 121.300 -0.028 0.000 2.358 295 W HA -0.248 4.412 4.660 0.000 0.000 0.303 295 W C 2.533 179.145 176.519 0.156 0.000 1.208 295 W CA 1.503 58.891 57.345 0.072 0.000 1.274 295 W CB -0.282 29.239 29.460 0.101 0.000 1.138 295 W HN 0.092 nan 8.180 nan 0.000 0.515 296 C N -0.753 118.741 119.300 0.322 0.000 2.440 296 C HA -0.148 4.312 4.460 0.000 0.000 0.278 296 C C 2.755 177.657 174.990 -0.146 0.000 1.295 296 C CA 1.141 60.233 59.018 0.124 0.000 1.738 296 C CB -1.291 26.657 27.740 0.346 0.000 1.987 296 C HN 0.229 nan 8.230 nan 0.000 0.492 297 V N 1.463 121.188 119.914 -0.316 0.000 2.343 297 V HA -0.252 3.868 4.120 0.000 0.000 0.247 297 V C 2.515 178.442 176.094 -0.279 0.000 1.051 297 V CA 2.236 64.329 62.300 -0.345 0.000 1.036 297 V CB -0.686 30.857 31.823 -0.467 0.000 0.654 297 V HN 0.617 nan 8.190 nan 0.000 0.451 298 K N -0.660 119.546 120.400 -0.324 0.000 2.103 298 K HA -0.206 4.114 4.320 0.000 0.000 0.207 298 K C 1.807 178.057 176.600 -0.584 0.000 1.048 298 K CA 1.612 57.637 56.287 -0.437 0.000 0.930 298 K CB -0.145 32.048 32.500 -0.512 0.000 0.716 298 K HN 0.549 nan 8.250 nan 0.000 0.444 299 H N -1.236 117.603 119.070 -0.384 0.000 2.517 299 H HA 0.158 4.714 4.556 0.000 0.000 0.282 299 H C 0.854 176.042 175.328 -0.232 0.000 1.023 299 H CA 0.685 56.514 56.048 -0.364 0.000 1.169 299 H CB 0.974 30.377 29.762 -0.598 0.000 1.454 299 H HN 0.577 nan 8.280 nan 0.000 0.556 300 G N 0.698 109.417 108.800 -0.135 0.000 2.162 300 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 300 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 300 G C 1.371 176.240 174.900 -0.052 0.000 0.976 300 G CA 0.618 45.664 45.100 -0.090 0.000 0.655 300 G HN 0.568 nan 8.290 nan 0.000 0.533 301 A N -0.258 122.544 122.820 -0.030 0.000 2.030 301 A HA 0.722 5.042 4.320 0.000 0.000 0.215 301 A C 1.798 179.425 177.584 0.072 0.000 1.164 301 A CA 1.727 53.781 52.037 0.027 0.000 0.697 301 A CB -0.216 18.824 19.000 0.066 0.000 0.827 301 A HN 2.093 nan 8.150 nan 0.000 0.457 302 A N 1.780 124.633 122.820 0.056 0.000 2.477 302 A HA 0.498 4.818 4.320 0.000 0.000 0.246 302 A C -1.740 175.880 177.584 0.060 0.000 1.078 302 A CA -0.883 51.229 52.037 0.125 0.000 0.770 302 A CB -0.409 18.534 19.000 -0.096 0.000 1.011 302 A HN 0.391 nan 8.150 nan 0.000 0.494 303 P HA 0.487 nan 4.420 nan 0.000 0.276 303 P C -1.085 176.036 177.300 -0.298 0.000 1.244 303 P CA -0.135 62.894 63.100 -0.118 0.000 0.801 303 P CB 1.029 32.671 31.700 -0.096 0.000 1.006 304 D N -0.652 119.433 120.400 -0.525 0.000 2.645 304 D HA 0.510 5.150 4.640 0.000 0.000 0.228 304 D C -1.547 174.335 176.300 -0.696 0.000 1.148 304 D CA -0.344 53.359 54.000 -0.496 0.000 0.860 304 D CB 1.131 41.830 40.800 -0.169 0.000 1.548 304 D HN 0.215 nan 8.370 nan 0.000 0.460 305 Y N 0.117 120.451 120.300 0.057 0.000 2.545 305 Y HA 0.544 5.094 4.550 0.000 0.000 0.348 305 Y C -1.713 174.217 175.900 0.050 0.000 1.002 305 Y CA -1.884 56.245 58.100 0.050 0.000 1.039 305 Y CB 0.470 38.958 38.460 0.047 0.000 1.271 305 Y HN 0.180 nan 8.280 nan 0.000 0.467 306 P HA 0.257 nan 4.420 nan 0.000 0.269 306 P C -0.784 176.610 177.300 0.157 0.000 1.217 306 P CA -0.330 62.855 63.100 0.141 0.000 0.783 306 P CB 0.453 32.228 31.700 0.126 0.000 0.898 307 A N 1.134 124.022 122.820 0.114 0.000 2.371 307 A HA 0.210 4.530 4.320 0.000 0.000 0.257 307 A C 0.162 177.830 177.584 0.139 0.000 1.089 307 A CA -0.039 52.066 52.037 0.114 0.000 0.794 307 A CB -0.147 18.893 19.000 0.066 0.000 1.029 307 A HN 0.743 nan 8.150 nan 0.000 0.488 308 Y N 2.054 122.368 120.300 0.023 0.000 2.447 308 Y HA 0.386 4.936 4.550 0.000 0.000 0.286 308 Y C 0.472 176.376 175.900 0.008 0.000 1.153 308 Y CA 0.348 58.456 58.100 0.012 0.000 1.241 308 Y CB -0.024 38.438 38.460 0.002 0.000 1.284 308 Y HN 0.487 nan 8.280 nan 0.000 0.520 309 L N 2.407 123.693 121.223 0.105 0.000 2.456 309 L HA 0.319 4.659 4.340 0.000 0.000 0.257 309 L C -2.062 174.811 176.870 0.006 0.000 1.162 309 L CA -2.116 52.728 54.840 0.006 0.000 0.808 309 L CB -0.007 42.099 42.059 0.077 0.000 1.136 309 L HN 0.071 nan 8.230 nan 0.000 0.466 310 P HA -0.001 nan 4.420 nan 0.000 0.264 310 P C -0.633 176.675 177.300 0.014 0.000 1.183 310 P CA -0.112 62.985 63.100 -0.005 0.000 0.763 310 P CB 0.434 32.127 31.700 -0.011 0.000 0.807 311 A N 3.245 126.075 122.820 0.017 0.000 2.540 311 A HA 0.268 4.588 4.320 0.000 0.000 0.239 311 A C 0.278 177.871 177.584 0.015 0.000 1.061 311 A CA 0.659 52.710 52.037 0.022 0.000 0.758 311 A CB -0.408 18.605 19.000 0.022 0.000 0.991 311 A HN 0.500 nan 8.150 nan 0.000 0.502 312 T N 5.111 119.675 114.554 0.016 0.000 2.912 312 T HA 0.486 4.836 4.350 0.000 0.000 0.326 312 T C -2.413 172.293 174.700 0.009 0.000 1.080 312 T CA -0.563 61.543 62.100 0.011 0.000 1.000 312 T CB 0.770 69.645 68.868 0.011 0.000 1.008 312 T HN 0.621 nan 8.240 nan 0.000 0.473 313 P HA 0.132 nan 4.420 nan 0.000 0.266 313 P C -0.160 177.142 177.300 0.003 0.000 1.195 313 P CA -0.443 62.660 63.100 0.005 0.000 0.768 313 P CB 0.449 32.150 31.700 0.003 0.000 0.838 314 D N 3.301 123.702 120.400 0.002 0.000 2.412 314 D HA -0.008 4.633 4.640 0.000 0.000 0.257 314 D C -1.492 174.808 176.300 -0.001 0.000 1.217 314 D CA -1.586 52.414 54.000 -0.000 0.000 0.897 314 D CB 0.632 41.432 40.800 -0.000 0.000 1.132 314 D HN 0.142 nan 8.370 nan 0.000 0.493 315 P HA -0.044 nan 4.420 nan 0.000 0.221 315 P C 0.938 178.236 177.300 -0.004 0.000 1.150 315 P CA 0.930 64.028 63.100 -0.003 0.000 0.800 315 P CB 0.128 31.826 31.700 -0.003 0.000 0.787 316 A N 0.383 123.200 122.820 -0.005 0.000 2.070 316 A HA -0.153 4.167 4.320 0.000 0.000 0.220 316 A C 2.237 179.818 177.584 -0.005 0.000 1.159 316 A CA 2.059 54.092 52.037 -0.006 0.000 0.656 316 A CB -1.398 17.597 19.000 -0.007 0.000 0.800 316 A HN 0.364 nan 8.150 nan 0.000 0.453 317 S N -0.923 114.774 115.700 -0.004 0.000 2.548 317 S HA 0.296 4.766 4.470 0.000 0.000 0.215 317 S C 0.574 175.172 174.600 -0.004 0.000 0.976 317 S CA -0.452 57.745 58.200 -0.004 0.000 0.908 317 S CB -0.559 62.639 63.200 -0.003 0.000 0.781 317 S HN 0.370 nan 8.310 nan 0.000 0.519 318 L N 3.006 124.227 121.223 -0.003 0.000 2.483 318 L HA 0.248 4.588 4.340 0.000 0.000 0.276 318 L C -1.866 175.002 176.870 -0.004 0.000 1.213 318 L CA -1.699 53.139 54.840 -0.003 0.000 0.843 318 L CB -0.247 41.810 42.059 -0.003 0.000 1.107 318 L HN 0.133 nan 8.230 nan 0.000 0.487 319 P HA -0.051 nan 4.420 nan 0.000 0.253 319 P C 0.682 177.980 177.300 -0.004 0.000 1.170 319 P CA 0.794 63.892 63.100 -0.004 0.000 0.806 319 P CB 0.346 32.044 31.700 -0.003 0.000 0.775 320 G N 2.553 111.351 108.800 -0.004 0.000 2.143 320 G HA2 -0.174 3.786 3.960 0.000 0.000 0.249 320 G HA3 -0.174 3.786 3.960 0.000 0.000 0.249 320 G C 0.401 175.298 174.900 -0.004 0.000 0.981 320 G CA -0.039 45.058 45.100 -0.004 0.000 0.665 320 G HN 0.886 nan 8.290 nan 0.000 0.528 321 A N 1.199 124.017 122.820 -0.004 0.000 2.520 321 A HA 0.577 4.897 4.320 0.000 0.000 0.245 321 A C -0.116 177.465 177.584 -0.005 0.000 1.072 321 A CA 0.070 52.104 52.037 -0.004 0.000 0.761 321 A CB 0.067 19.064 19.000 -0.005 0.000 1.004 321 A HN 0.448 nan 8.150 nan 0.000 0.499 322 P HA 0.074 nan 4.420 nan 0.000 0.272 322 P C 0.009 177.305 177.300 -0.006 0.000 1.248 322 P CA -0.306 62.791 63.100 -0.005 0.000 0.799 322 P CB 0.463 32.160 31.700 -0.005 0.000 0.997 323 K N 0.000 120.396 120.400 -0.007 0.000 2.780 323 K HA 0.000 4.320 4.320 0.000 0.000 0.191 323 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 323 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543