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 3lkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.690 174.900 -0.350 0.000 0.946 1 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 2 S N 1.403 116.874 115.700 -0.381 0.000 2.545 2 S HA 0.643 5.109 4.470 -0.007 0.000 0.275 2 S C -0.393 173.900 174.600 -0.512 0.000 1.299 2 S CA -0.181 57.839 58.200 -0.301 0.000 1.048 2 S CB 0.674 63.781 63.200 -0.156 0.000 0.938 2 S HN 0.402 nan 8.310 nan 0.000 0.496 3 H N 0.583 119.671 119.070 0.031 0.000 2.895 3 H HA 0.617 5.169 4.556 -0.007 0.000 0.373 3 H C -0.471 174.899 175.328 0.069 0.000 1.174 3 H CA -0.638 55.441 56.048 0.051 0.000 1.144 3 H CB 1.983 31.773 29.762 0.045 0.000 1.793 3 H HN 0.678 nan 8.280 nan 0.000 0.551 4 S N 1.395 117.237 115.700 0.237 0.000 2.588 4 S HA 0.642 5.108 4.470 -0.007 0.000 0.275 4 S C -0.768 173.967 174.600 0.225 0.000 1.130 4 S CA -0.958 57.356 58.200 0.190 0.000 0.855 4 S CB 2.788 66.069 63.200 0.135 0.000 1.116 4 S HN 0.586 nan 8.310 nan 0.000 0.472 5 M N 1.958 121.691 119.600 0.221 0.000 2.393 5 M HA 0.662 5.138 4.480 -0.007 0.000 0.316 5 M C -1.466 174.937 176.300 0.170 0.000 1.087 5 M CA -0.410 55.052 55.300 0.271 0.000 0.937 5 M CB 1.562 34.374 32.600 0.354 0.000 1.668 5 M HN 0.771 nan 8.290 nan 0.000 0.438 6 R N 3.228 123.779 120.500 0.085 0.000 2.673 6 R HA 0.442 4.778 4.340 -0.007 0.000 0.281 6 R C -2.104 173.937 176.300 -0.431 0.000 0.991 6 R CA -0.562 55.404 56.100 -0.224 0.000 0.896 6 R CB 1.929 31.971 30.300 -0.430 0.000 1.201 6 R HN 0.727 nan 8.270 nan 0.000 0.457 7 Y N 1.269 121.165 120.300 -0.674 0.000 2.387 7 Y HA 0.502 5.048 4.550 -0.007 0.000 0.336 7 Y C -0.156 175.262 175.900 -0.803 0.000 1.067 7 Y CA -0.496 57.254 58.100 -0.584 0.000 1.114 7 Y CB 1.532 39.583 38.460 -0.682 0.000 1.208 7 Y HN 0.360 nan 8.280 nan 0.000 0.458 8 F N 2.748 122.706 119.950 0.014 0.000 2.477 8 F HA 0.427 4.950 4.527 -0.006 0.000 0.335 8 F C -1.146 174.771 175.800 0.195 0.000 1.130 8 F CA -1.116 56.902 58.000 0.030 0.000 0.948 8 F CB 0.923 39.939 39.000 0.026 0.000 1.154 8 F HN 0.283 nan 8.300 nan 0.000 0.439 9 Y N 1.212 121.576 120.300 0.108 0.000 2.352 9 Y HA 0.560 5.105 4.550 -0.008 0.000 0.339 9 Y C 0.088 175.903 175.900 -0.141 0.000 0.992 9 Y CA -1.911 56.120 58.100 -0.116 0.000 1.100 9 Y CB 2.057 40.518 38.460 0.002 0.000 1.192 9 Y HN 0.388 nan 8.280 nan 0.000 0.458 10 T N 2.784 117.242 114.554 -0.160 0.000 2.840 10 T HA 0.747 5.093 4.350 -0.007 0.000 0.287 10 T C -0.610 173.997 174.700 -0.154 0.000 0.991 10 T CA -0.681 61.361 62.100 -0.096 0.000 0.964 10 T CB 1.110 69.933 68.868 -0.075 0.000 0.954 10 T HN 0.671 nan 8.240 nan 0.000 0.438 11 A N 4.210 127.026 122.820 -0.007 0.000 2.304 11 A HA 0.839 5.155 4.320 -0.007 0.000 0.314 11 A C -0.463 177.193 177.584 0.121 0.000 1.187 11 A CA -0.772 51.332 52.037 0.112 0.000 0.810 11 A CB 0.939 20.084 19.000 0.242 0.000 1.183 11 A HN 0.871 nan 8.150 nan 0.000 0.487 12 M N 3.808 123.467 119.600 0.098 0.000 2.142 12 M HA 0.413 4.889 4.480 -0.007 0.000 0.299 12 M C -0.032 176.315 176.300 0.079 0.000 0.960 12 M CA -0.360 54.982 55.300 0.071 0.000 0.920 12 M CB 1.588 34.201 32.600 0.021 0.000 1.541 12 M HN 0.829 nan 8.290 nan 0.000 0.429 13 S N 5.006 120.761 115.700 0.092 0.000 2.603 13 S HA 0.615 5.081 4.470 -0.007 0.000 0.268 13 S C -0.318 174.304 174.600 0.037 0.000 1.317 13 S CA -0.605 57.645 58.200 0.082 0.000 1.012 13 S CB 0.766 64.039 63.200 0.121 0.000 0.926 13 S HN 0.894 nan 8.310 nan 0.000 0.539 14 R N -0.505 120.014 120.500 0.031 0.000 2.928 14 R HA 0.361 4.697 4.340 -0.007 0.000 0.248 14 R C -3.491 172.817 176.300 0.013 0.000 1.796 14 R CA -1.486 54.618 56.100 0.008 0.000 1.477 14 R CB -0.066 30.235 30.300 0.003 0.000 1.484 14 R HN 0.340 nan 8.270 nan 0.000 0.623 15 P HA 0.074 nan 4.420 nan 0.000 0.264 15 P C 0.902 178.208 177.300 0.010 0.000 1.193 15 P CA 1.428 64.540 63.100 0.021 0.000 0.763 15 P CB 1.021 32.736 31.700 0.026 0.000 0.810 16 G N 3.129 111.936 108.800 0.012 0.000 2.176 16 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.253 16 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.253 16 G C 0.546 175.448 174.900 0.004 0.000 0.979 16 G CA -0.315 44.790 45.100 0.007 0.000 0.641 16 G HN 0.576 nan 8.290 nan 0.000 0.530 17 R N -0.048 120.456 120.500 0.006 0.000 2.698 17 R HA 0.498 4.834 4.340 -0.007 0.000 0.422 17 R C 0.994 177.299 176.300 0.008 0.000 1.073 17 R CA 0.333 56.435 56.100 0.003 0.000 1.054 17 R CB 0.674 30.973 30.300 -0.002 0.000 1.373 17 R HN 1.504 nan 8.270 nan 0.000 0.593 18 G N 1.084 109.892 108.800 0.012 0.000 2.627 18 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.214 18 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.214 18 G C -0.700 174.216 174.900 0.026 0.000 1.331 18 G CA -0.846 44.264 45.100 0.017 0.000 0.891 18 G HN 0.140 nan 8.290 nan 0.000 0.539 19 E N 0.869 121.088 120.200 0.032 0.000 2.349 19 E HA 0.454 4.800 4.350 -0.007 0.000 0.262 19 E C -2.035 174.600 176.600 0.058 0.000 1.088 19 E CA -1.353 55.074 56.400 0.045 0.000 0.899 19 E CB 0.315 30.043 29.700 0.046 0.000 1.044 19 E HN 0.274 nan 8.360 nan 0.000 0.420 20 P HA 0.057 nan 4.420 nan 0.000 0.268 20 P C -0.220 177.148 177.300 0.114 0.000 1.205 20 P CA 0.152 63.310 63.100 0.096 0.000 0.771 20 P CB 0.464 32.238 31.700 0.124 0.000 0.858 21 R N 3.425 123.983 120.500 0.096 0.000 2.340 21 R HA 0.382 4.718 4.340 -0.007 0.000 0.300 21 R C -1.264 175.129 176.300 0.155 0.000 1.069 21 R CA -0.402 55.755 56.100 0.096 0.000 0.984 21 R CB 0.073 30.392 30.300 0.031 0.000 1.003 21 R HN 0.381 nan 8.270 nan 0.000 0.459 22 F N 6.584 126.554 119.950 0.034 0.000 2.449 22 F HA 0.494 5.018 4.527 -0.006 0.000 0.342 22 F C -1.041 174.775 175.800 0.028 0.000 1.127 22 F CA -0.840 57.171 58.000 0.018 0.000 0.975 22 F CB 0.958 39.986 39.000 0.045 0.000 1.146 22 F HN 0.310 nan 8.300 nan 0.000 0.444 23 I N 5.673 125.789 120.570 -0.757 0.000 2.474 23 I HA 0.642 4.808 4.170 -0.007 0.000 0.294 23 I C -0.591 174.975 176.117 -0.919 0.000 1.005 23 I CA -0.925 60.009 61.300 -0.611 0.000 1.113 23 I CB 1.699 39.514 38.000 -0.308 0.000 1.289 23 I HN 0.752 nan 8.210 nan 0.000 0.436 24 A N 6.221 128.660 122.820 -0.634 0.000 2.355 24 A HA 0.830 5.146 4.320 -0.007 0.000 0.317 24 A C -0.708 176.765 177.584 -0.184 0.000 1.094 24 A CA -0.530 51.259 52.037 -0.414 0.000 0.764 24 A CB 1.827 20.345 19.000 -0.803 0.000 1.230 24 A HN 0.560 nan 8.150 nan 0.000 0.448 25 V N -0.404 119.541 119.914 0.052 0.000 2.823 25 V HA 0.995 5.111 4.120 -0.007 0.000 0.312 25 V C 0.106 176.246 176.094 0.076 0.000 1.072 25 V CA -0.150 62.167 62.300 0.028 0.000 0.937 25 V CB 1.524 33.381 31.823 0.056 0.000 1.013 25 V HN 1.458 nan 8.190 nan 0.000 0.430 26 G N 1.629 110.242 108.800 -0.312 0.000 2.495 26 G HA2 0.714 4.670 3.960 -0.007 0.000 0.318 26 G HA3 0.714 4.670 3.960 -0.007 0.000 0.318 26 G C -1.975 172.583 174.900 -0.570 0.000 1.257 26 G CA -0.688 43.943 45.100 -0.782 0.000 0.962 26 G HN 0.713 nan 8.290 nan 0.000 0.483 27 Y N 0.239 120.509 120.300 -0.050 0.000 2.512 27 Y HA 0.498 5.044 4.550 -0.007 0.000 0.348 27 Y C -0.165 176.061 175.900 0.543 0.000 0.990 27 Y CA -0.838 57.474 58.100 0.354 0.000 1.033 27 Y CB 3.016 41.676 38.460 0.332 0.000 1.259 27 Y HN 0.365 nan 8.280 nan 0.000 0.461 28 V N 4.381 124.714 119.914 0.699 0.000 2.357 28 V HA 0.260 4.376 4.120 -0.007 0.000 0.284 28 V C -0.218 176.153 176.094 0.462 0.000 1.018 28 V CA -0.661 61.918 62.300 0.464 0.000 0.841 28 V CB 0.608 32.597 31.823 0.276 0.000 0.991 28 V HN 0.988 nan 8.190 nan 0.000 0.437 29 D N 3.314 123.943 120.400 0.382 0.000 3.685 29 D HA -0.231 4.405 4.640 -0.007 0.000 0.152 29 D C 0.542 177.059 176.300 0.361 0.000 0.966 29 D CA 1.704 55.892 54.000 0.313 0.000 1.085 29 D CB -0.319 40.681 40.800 0.334 0.000 0.521 29 D HN 0.688 nan 8.370 nan 0.000 0.543 30 D N 0.813 121.428 120.400 0.359 0.000 2.336 30 D HA 0.104 4.740 4.640 -0.007 0.000 0.228 30 D C -0.164 176.569 176.300 0.722 0.000 1.120 30 D CA 0.503 54.781 54.000 0.463 0.000 0.839 30 D CB 0.072 41.011 40.800 0.233 0.000 0.932 30 D HN 0.050 nan 8.370 nan 0.000 0.509 31 T N 1.097 116.064 114.554 0.688 0.000 2.788 31 T HA 0.143 4.489 4.350 -0.007 0.000 0.296 31 T C 0.095 174.939 174.700 0.241 0.000 1.009 31 T CA -0.525 61.876 62.100 0.502 0.000 0.949 31 T CB 2.277 71.459 68.868 0.523 0.000 0.946 31 T HN -0.011 nan 8.240 nan 0.000 0.453 32 Q N 2.572 122.223 119.800 -0.249 0.000 2.352 32 Q HA 0.263 4.599 4.340 -0.007 0.000 0.260 32 Q C -0.088 175.792 176.000 -0.200 0.000 0.976 32 Q CA -0.011 55.364 55.803 -0.712 0.000 0.881 32 Q CB 0.344 28.582 28.738 -0.833 0.000 1.235 32 Q HN 0.848 nan 8.270 nan 0.000 0.419 33 F N 1.995 121.750 119.950 -0.325 0.000 2.834 33 F HA 0.331 4.855 4.527 -0.006 0.000 0.332 33 F C -0.580 175.107 175.800 -0.189 0.000 1.056 33 F CA -0.479 57.305 58.000 -0.361 0.000 1.178 33 F CB 0.557 39.223 39.000 -0.557 0.000 1.037 33 F HN 0.193 nan 8.300 nan 0.000 0.580 34 V N 0.252 119.860 119.914 -0.509 0.000 3.087 34 V HA 0.764 4.880 4.120 -0.007 0.000 0.306 34 V C -0.938 175.058 176.094 -0.164 0.000 1.187 34 V CA -1.216 60.984 62.300 -0.166 0.000 0.999 34 V CB 1.874 33.697 31.823 0.000 0.000 1.049 34 V HN 0.559 nan 8.190 nan 0.000 0.431 35 R N 2.100 122.581 120.500 -0.032 0.000 2.774 35 R HA 0.859 5.195 4.340 -0.007 0.000 0.272 35 R C -2.300 174.018 176.300 0.030 0.000 1.000 35 R CA -0.673 55.389 56.100 -0.063 0.000 0.906 35 R CB 2.513 32.752 30.300 -0.101 0.000 1.227 35 R HN 0.941 nan 8.270 nan 0.000 0.468 36 F N 1.451 121.256 119.950 -0.242 0.000 2.581 36 F HA 0.417 4.940 4.527 -0.007 0.000 0.311 36 F C -1.847 173.843 175.800 -0.184 0.000 1.113 36 F CA -0.594 57.296 58.000 -0.184 0.000 0.935 36 F CB 2.431 41.250 39.000 -0.301 0.000 1.232 36 F HN 0.701 nan 8.300 nan 0.000 0.445 37 D N 2.852 122.788 120.400 -0.774 0.000 2.575 37 D HA 0.179 4.815 4.640 -0.007 0.000 0.250 37 D C 0.515 176.462 176.300 -0.589 0.000 1.279 37 D CA 0.041 53.752 54.000 -0.480 0.000 0.925 37 D CB 2.041 42.668 40.800 -0.288 0.000 1.261 37 D HN 0.544 nan 8.370 nan 0.000 0.567 38 S N 2.470 118.020 115.700 -0.250 0.000 2.442 38 S HA -0.163 4.303 4.470 -0.007 0.000 0.236 38 S C 1.088 175.642 174.600 -0.077 0.000 1.007 38 S CA 0.837 59.003 58.200 -0.056 0.000 0.965 38 S CB 0.091 63.433 63.200 0.236 0.000 0.773 38 S HN 0.374 nan 8.310 nan 0.000 0.504 39 D N 2.189 122.532 120.400 -0.095 0.000 2.317 39 D HA 0.327 4.963 4.640 -0.007 0.000 0.211 39 D C 0.972 177.211 176.300 -0.103 0.000 0.966 39 D CA 0.723 54.676 54.000 -0.077 0.000 0.876 39 D CB -0.347 40.416 40.800 -0.062 0.000 0.927 39 D HN 0.623 nan 8.370 nan 0.000 0.519 40 A N 0.439 123.162 122.820 -0.162 0.000 2.483 40 A HA 0.365 4.681 4.320 -0.007 0.000 0.238 40 A C 1.726 179.246 177.584 -0.107 0.000 1.070 40 A CA 0.471 52.420 52.037 -0.146 0.000 0.770 40 A CB 0.400 19.282 19.000 -0.196 0.000 1.008 40 A HN 0.154 nan 8.150 nan 0.000 0.497 41 A N 1.746 124.517 122.820 -0.081 0.000 1.927 41 A HA -0.021 4.295 4.320 -0.007 0.000 0.220 41 A C 1.275 178.829 177.584 -0.050 0.000 1.185 41 A CA 2.206 54.209 52.037 -0.056 0.000 0.639 41 A CB -0.400 18.571 19.000 -0.048 0.000 0.820 41 A HN 0.992 nan 8.150 nan 0.000 0.451 42 S N 0.579 116.242 115.700 -0.060 0.000 2.539 42 S HA 0.464 4.930 4.470 -0.007 0.000 0.235 42 S C -2.950 171.614 174.600 -0.061 0.000 1.326 42 S CA -0.990 57.185 58.200 -0.042 0.000 1.183 42 S CB 1.283 64.468 63.200 -0.025 0.000 1.073 42 S HN 0.165 nan 8.310 nan 0.000 0.480 43 P HA 0.201 nan 4.420 nan 0.000 0.265 43 P C -0.286 177.021 177.300 0.012 0.000 1.222 43 P CA 0.058 63.045 63.100 -0.190 0.000 0.767 43 P CB 0.149 31.768 31.700 -0.135 0.000 0.801 44 R N 0.319 120.807 120.500 -0.020 0.000 2.664 44 R HA 0.490 4.826 4.340 -0.007 0.000 0.266 44 R C -1.293 175.204 176.300 0.329 0.000 1.046 44 R CA -0.854 55.404 56.100 0.264 0.000 0.885 44 R CB 0.088 30.472 30.300 0.140 0.000 1.254 44 R HN 0.083 nan 8.270 nan 0.000 0.465 45 T N 2.095 116.976 114.554 0.545 0.000 2.853 45 T HA 0.122 4.468 4.350 -0.007 0.000 0.298 45 T C -0.412 174.468 174.700 0.300 0.000 0.978 45 T CA 0.074 62.508 62.100 0.556 0.000 1.152 45 T CB 0.462 69.770 68.868 0.733 0.000 0.914 45 T HN 0.433 nan 8.240 nan 0.000 0.539 46 E N 3.857 124.149 120.200 0.154 0.000 2.227 46 E HA 0.367 4.713 4.350 -0.007 0.000 0.268 46 E C -2.439 174.135 176.600 -0.042 0.000 0.907 46 E CA -2.478 53.869 56.400 -0.088 0.000 0.786 46 E CB 1.669 31.306 29.700 -0.105 0.000 1.191 46 E HN 0.359 nan 8.360 nan 0.000 0.411 47 P HA 0.180 nan 4.420 nan 0.000 0.278 47 P C -0.295 176.955 177.300 -0.082 0.000 1.238 47 P CA -0.366 62.721 63.100 -0.020 0.000 0.794 47 P CB 1.075 32.702 31.700 -0.122 0.000 0.955 48 R N 0.472 120.914 120.500 -0.098 0.000 2.549 48 R HA 0.503 4.839 4.340 -0.007 0.000 0.361 48 R C 0.003 176.186 176.300 -0.194 0.000 0.969 48 R CA -0.242 55.771 56.100 -0.145 0.000 1.158 48 R CB 0.714 30.920 30.300 -0.157 0.000 1.456 48 R HN 0.569 nan 8.270 nan 0.000 0.540 49 A N 0.924 123.562 122.820 -0.303 0.000 2.486 49 A HA 0.627 4.943 4.320 -0.007 0.000 0.300 49 A C -2.285 175.004 177.584 -0.492 0.000 1.048 49 A CA -1.222 50.541 52.037 -0.457 0.000 0.696 49 A CB 1.976 20.506 19.000 -0.783 0.000 1.278 49 A HN -0.204 nan 8.150 nan 0.000 0.405 50 P HA -0.133 nan 4.420 nan 0.000 0.216 50 P C 1.466 178.734 177.300 -0.052 0.000 1.150 50 P CA 1.602 64.633 63.100 -0.114 0.000 0.837 50 P CB -0.111 31.584 31.700 -0.008 0.000 0.786 51 W N -0.896 120.427 121.300 0.038 0.000 2.468 51 W HA -0.011 4.645 4.660 -0.007 0.000 0.262 51 W C 1.254 177.801 176.519 0.047 0.000 1.241 51 W CA 0.013 57.376 57.345 0.030 0.000 1.232 51 W CB -1.372 28.087 29.460 -0.002 0.000 1.124 51 W HN -0.080 nan 8.180 nan 0.000 0.597 52 I N 1.824 122.294 120.570 -0.168 0.000 2.876 52 I HA -0.083 4.082 4.170 -0.007 0.000 0.264 52 I C 2.170 178.435 176.117 0.247 0.000 1.204 52 I CA 1.158 62.462 61.300 0.007 0.000 1.485 52 I CB -0.332 37.613 38.000 -0.093 0.000 1.103 52 I HN -0.132 nan 8.210 nan 0.000 0.446 53 E N 0.212 120.528 120.200 0.193 0.000 2.265 53 E HA -0.279 4.067 4.350 -0.007 0.000 0.196 53 E C 1.878 178.645 176.600 0.278 0.000 0.996 53 E CA 1.126 57.674 56.400 0.246 0.000 0.832 53 E CB -0.143 29.604 29.700 0.078 0.000 0.756 53 E HN 0.710 nan 8.360 nan 0.000 0.491 54 Q N 0.852 120.783 119.800 0.218 0.000 2.369 54 Q HA -0.031 4.305 4.340 -0.007 0.000 0.206 54 Q C 0.166 176.280 176.000 0.189 0.000 0.963 54 Q CA 0.493 56.404 55.803 0.181 0.000 0.894 54 Q CB 0.065 28.887 28.738 0.140 0.000 0.965 54 Q HN 0.038 nan 8.270 nan 0.000 0.475 55 E N 1.799 122.108 120.200 0.182 0.000 2.413 55 E HA 0.167 4.513 4.350 -0.007 0.000 0.263 55 E C 0.250 176.998 176.600 0.246 0.000 1.015 55 E CA 0.554 56.973 56.400 0.031 0.000 0.916 55 E CB 0.680 30.025 29.700 -0.591 0.000 0.947 55 E HN 0.368 nan 8.360 nan 0.000 0.440 56 G N 2.263 111.182 108.800 0.197 0.000 2.588 56 G HA2 0.205 4.161 3.960 -0.007 0.000 0.281 56 G HA3 0.205 4.161 3.960 -0.007 0.000 0.281 56 G C -1.644 173.475 174.900 0.365 0.000 1.236 56 G CA -1.010 44.252 45.100 0.270 0.000 0.969 56 G HN 0.279 nan 8.290 nan 0.000 0.504 57 P HA -0.101 nan 4.420 nan 0.000 0.218 57 P C 1.692 179.153 177.300 0.270 0.000 1.148 57 P CA 1.615 64.919 63.100 0.341 0.000 0.822 57 P CB 0.132 31.961 31.700 0.215 0.000 0.784 58 E N -1.378 118.938 120.200 0.194 0.000 2.150 58 E HA -0.251 4.095 4.350 -0.007 0.000 0.193 58 E C 1.915 178.574 176.600 0.098 0.000 0.985 58 E CA 0.792 57.272 56.400 0.134 0.000 0.814 58 E CB -1.148 28.622 29.700 0.117 0.000 0.752 58 E HN 0.240 nan 8.360 nan 0.000 0.466 59 Y N 0.604 120.873 120.300 -0.052 0.000 2.089 59 Y HA -0.205 4.341 4.550 -0.007 0.000 0.282 59 Y C 1.760 177.495 175.900 -0.273 0.000 1.139 59 Y CA 2.113 60.061 58.100 -0.252 0.000 1.123 59 Y CB -0.530 37.679 38.460 -0.418 0.000 0.980 59 Y HN 0.043 nan 8.280 nan 0.000 0.493 60 W N 0.807 122.232 121.300 0.209 0.000 2.335 60 W HA -0.207 4.448 4.660 -0.007 0.000 0.311 60 W C 2.157 178.691 176.519 0.024 0.000 1.213 60 W CA 1.182 58.599 57.345 0.121 0.000 1.274 60 W CB -0.570 29.002 29.460 0.186 0.000 1.148 60 W HN 0.081 nan 8.180 nan 0.000 0.498 61 D N -0.451 120.080 120.400 0.218 0.000 2.144 61 D HA -0.161 4.475 4.640 -0.007 0.000 0.199 61 D C 2.009 178.300 176.300 -0.015 0.000 0.984 61 D CA 1.252 55.317 54.000 0.107 0.000 0.834 61 D CB -0.474 40.384 40.800 0.098 0.000 0.955 61 D HN 0.090 nan 8.370 nan 0.000 0.465 62 R N 0.402 120.840 120.500 -0.104 0.000 2.066 62 R HA -0.039 4.297 4.340 -0.007 0.000 0.232 62 R C 1.945 178.043 176.300 -0.336 0.000 1.131 62 R CA 1.090 57.062 56.100 -0.213 0.000 0.955 62 R CB 0.030 30.170 30.300 -0.267 0.000 0.851 62 R HN 0.156 nan 8.270 nan 0.000 0.432 63 N N -0.609 117.843 118.700 -0.414 0.000 2.084 63 N HA -0.136 4.600 4.740 -0.007 0.000 0.190 63 N C 1.548 176.800 175.510 -0.429 0.000 1.030 63 N CA 2.006 54.732 53.050 -0.540 0.000 0.849 63 N CB -0.208 38.091 38.487 -0.313 0.000 1.012 63 N HN 0.258 nan 8.380 nan 0.000 0.423 64 T N 1.957 116.474 114.554 -0.062 0.000 2.720 64 T HA -0.118 4.228 4.350 -0.007 0.000 0.268 64 T C 1.898 176.542 174.700 -0.093 0.000 1.037 64 T CA 1.004 63.147 62.100 0.072 0.000 1.144 64 T CB -0.137 68.857 68.868 0.211 0.000 0.864 64 T HN 0.206 nan 8.240 nan 0.000 0.444 65 Q N 0.559 120.278 119.800 -0.135 0.000 2.061 65 Q HA -0.024 4.312 4.340 -0.007 0.000 0.204 65 Q C 2.446 178.299 176.000 -0.245 0.000 0.984 65 Q CA 1.298 57.010 55.803 -0.152 0.000 0.846 65 Q CB -0.588 28.071 28.738 -0.132 0.000 0.902 65 Q HN 0.563 nan 8.270 nan 0.000 0.421 66 I N -0.300 120.037 120.570 -0.388 0.000 2.202 66 I HA -0.239 3.927 4.170 -0.007 0.000 0.242 66 I C 1.936 177.787 176.117 -0.444 0.000 1.091 66 I CA 0.956 61.980 61.300 -0.460 0.000 1.368 66 I CB -0.374 37.240 38.000 -0.643 0.000 1.058 66 I HN 0.041 nan 8.210 nan 0.000 0.410 67 F N 1.389 121.065 119.950 -0.457 0.000 2.234 67 F HA -0.114 4.410 4.527 -0.006 0.000 0.299 67 F C 2.439 177.766 175.800 -0.789 0.000 1.087 67 F CA 1.019 58.562 58.000 -0.762 0.000 1.340 67 F CB -0.903 37.341 39.000 -1.260 0.000 1.031 67 F HN -0.061 nan 8.300 nan 0.000 0.500 68 K N -0.357 119.832 120.400 -0.351 0.000 2.057 68 K HA -0.111 4.205 4.320 -0.007 0.000 0.206 68 K C 1.978 178.484 176.600 -0.156 0.000 1.050 68 K CA 1.843 58.054 56.287 -0.128 0.000 0.935 68 K CB -0.556 31.941 32.500 -0.006 0.000 0.715 68 K HN 0.193 nan 8.250 nan 0.000 0.439 69 T N 1.392 115.832 114.554 -0.190 0.000 2.821 69 T HA -0.087 4.259 4.350 -0.007 0.000 0.267 69 T C 1.598 176.164 174.700 -0.223 0.000 1.046 69 T CA 0.990 62.986 62.100 -0.173 0.000 1.139 69 T CB -0.185 68.583 68.868 -0.166 0.000 0.871 69 T HN 0.222 nan 8.240 nan 0.000 0.454 70 N N 0.772 119.274 118.700 -0.330 0.000 2.166 70 N HA -0.084 4.652 4.740 -0.007 0.000 0.186 70 N C 2.003 177.156 175.510 -0.595 0.000 1.019 70 N CA 1.345 54.139 53.050 -0.428 0.000 0.856 70 N CB -0.352 37.779 38.487 -0.594 0.000 0.993 70 N HN 0.353 nan 8.380 nan 0.000 0.426 71 T N 1.818 115.950 114.554 -0.704 0.000 2.699 71 T HA -0.144 4.202 4.350 -0.007 0.000 0.268 71 T C 1.846 176.486 174.700 -0.101 0.000 1.036 71 T CA 1.186 63.073 62.100 -0.356 0.000 1.147 71 T CB -0.069 68.788 68.868 -0.017 0.000 0.862 71 T HN 0.251 nan 8.240 nan 0.000 0.446 72 Q N 0.424 120.165 119.800 -0.099 0.000 2.096 72 Q HA 0.022 4.358 4.340 -0.007 0.000 0.197 72 Q C 2.713 178.678 176.000 -0.058 0.000 0.964 72 Q CA 1.218 56.991 55.803 -0.049 0.000 0.838 72 Q CB -1.102 27.606 28.738 -0.049 0.000 0.906 72 Q HN 0.469 nan 8.270 nan 0.000 0.444 73 T N 0.726 115.215 114.554 -0.108 0.000 2.684 73 T HA -0.158 4.188 4.350 -0.007 0.000 0.267 73 T C 1.660 176.258 174.700 -0.171 0.000 1.036 73 T CA 1.338 63.346 62.100 -0.154 0.000 1.148 73 T CB -0.385 68.353 68.868 -0.216 0.000 0.863 73 T HN 0.277 nan 8.240 nan 0.000 0.436 74 Y N 1.201 121.461 120.300 -0.066 0.000 2.373 74 Y HA 0.013 4.559 4.550 -0.006 0.000 0.293 74 Y C 2.620 178.544 175.900 0.039 0.000 1.129 74 Y CA 0.731 58.848 58.100 0.028 0.000 1.226 74 Y CB -0.097 38.417 38.460 0.091 0.000 1.000 74 Y HN 0.074 nan 8.280 nan 0.000 0.549 75 R N -0.019 120.562 120.500 0.135 0.000 2.083 75 R HA -0.165 4.171 4.340 -0.007 0.000 0.237 75 R C 2.009 178.328 176.300 0.033 0.000 1.137 75 R CA 1.525 57.678 56.100 0.088 0.000 0.951 75 R CB -0.245 30.092 30.300 0.063 0.000 0.851 75 R HN 0.335 nan 8.270 nan 0.000 0.434 76 E N 0.400 120.595 120.200 -0.009 0.000 2.106 76 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 76 E C 2.113 178.668 176.600 -0.075 0.000 0.984 76 E CA 1.102 57.476 56.400 -0.043 0.000 0.806 76 E CB -0.039 29.628 29.700 -0.054 0.000 0.750 76 E HN 0.209 nan 8.360 nan 0.000 0.458 77 S N 1.304 116.956 115.700 -0.079 0.000 2.370 77 S HA -0.133 4.333 4.470 -0.007 0.000 0.226 77 S C 2.170 176.699 174.600 -0.118 0.000 1.033 77 S CA 0.815 58.948 58.200 -0.113 0.000 1.011 77 S CB -0.287 62.845 63.200 -0.114 0.000 0.852 77 S HN 0.183 nan 8.310 nan 0.000 0.457 78 L N 0.951 122.175 121.223 0.002 0.000 2.042 78 L HA -0.156 4.180 4.340 -0.007 0.000 0.210 78 L C 2.774 179.614 176.870 -0.050 0.000 1.076 78 L CA 1.367 56.229 54.840 0.038 0.000 0.749 78 L CB -0.393 41.745 42.059 0.132 0.000 0.893 78 L HN 0.238 nan 8.230 nan 0.000 0.432 79 R N -0.456 120.005 120.500 -0.065 0.000 2.081 79 R HA -0.127 4.209 4.340 -0.007 0.000 0.235 79 R C 2.094 178.269 176.300 -0.208 0.000 1.131 79 R CA 1.397 57.441 56.100 -0.092 0.000 0.960 79 R CB -0.391 29.871 30.300 -0.063 0.000 0.856 79 R HN 0.425 nan 8.270 nan 0.000 0.436 80 N N 0.688 119.205 118.700 -0.305 0.000 2.106 80 N HA -0.116 4.620 4.740 -0.007 0.000 0.188 80 N C 1.724 176.622 175.510 -1.020 0.000 1.029 80 N CA 1.051 53.751 53.050 -0.583 0.000 0.848 80 N CB -0.235 37.944 38.487 -0.514 0.000 1.007 80 N HN 0.041 nan 8.380 nan 0.000 0.423 81 L N 1.289 122.043 121.223 -0.782 0.000 2.093 81 L HA -0.020 4.316 4.340 -0.007 0.000 0.208 81 L C 2.434 179.079 176.870 -0.374 0.000 1.085 81 L CA 1.049 55.442 54.840 -0.745 0.000 0.755 81 L CB -0.562 40.975 42.059 -0.870 0.000 0.904 81 L HN 0.163 nan 8.230 nan 0.000 0.435 82 R N -0.260 120.092 120.500 -0.247 0.000 2.096 82 R HA -0.186 4.150 4.340 -0.007 0.000 0.240 82 R C 2.226 178.488 176.300 -0.063 0.000 1.139 82 R CA 1.832 57.870 56.100 -0.104 0.000 0.952 82 R CB -0.899 29.362 30.300 -0.066 0.000 0.854 82 R HN 0.370 nan 8.270 nan 0.000 0.436 83 G N -0.227 108.485 108.800 -0.147 0.000 2.440 83 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.218 83 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.218 83 G C 0.927 175.829 174.900 0.004 0.000 1.154 83 G CA 0.870 45.920 45.100 -0.084 0.000 0.767 83 G HN 0.371 nan 8.290 nan 0.000 0.552 84 Y N -0.545 119.670 120.300 -0.142 0.000 2.333 84 Y HA 0.014 4.559 4.550 -0.007 0.000 0.290 84 Y C 1.784 177.467 175.900 -0.362 0.000 1.144 84 Y CA -0.103 57.825 58.100 -0.287 0.000 1.228 84 Y CB -0.622 37.577 38.460 -0.434 0.000 0.985 84 Y HN 0.333 nan 8.280 nan 0.000 0.542 85 Y N -0.385 119.969 120.300 0.090 0.000 2.507 85 Y HA 0.162 4.710 4.550 -0.003 0.000 0.254 85 Y C 0.301 176.232 175.900 0.052 0.000 1.171 85 Y CA -0.765 57.380 58.100 0.076 0.000 1.238 85 Y CB -0.778 37.738 38.460 0.094 0.000 1.148 85 Y HN 0.125 nan 8.280 nan 0.000 0.525 86 N N 0.448 119.228 118.700 0.133 0.000 2.721 86 N HA -0.247 4.489 4.740 -0.007 0.000 0.249 86 N C -0.560 175.009 175.510 0.100 0.000 1.072 86 N CA 0.438 53.544 53.050 0.093 0.000 0.710 86 N CB -1.038 37.497 38.487 0.080 0.000 0.993 86 N HN 0.495 nan 8.380 nan 0.000 0.547 87 Q N 0.212 120.073 119.800 0.102 0.000 2.260 87 Q HA 0.463 4.799 4.340 -0.007 0.000 0.238 87 Q C 0.427 176.477 176.000 0.084 0.000 0.948 87 Q CA -0.593 55.268 55.803 0.097 0.000 0.895 87 Q CB 1.183 29.957 28.738 0.060 0.000 1.218 87 Q HN 0.375 nan 8.270 nan 0.000 0.470 88 S N 0.163 115.925 115.700 0.103 0.000 2.617 88 S HA 0.071 4.537 4.470 -0.007 0.000 0.269 88 S C 0.638 175.296 174.600 0.097 0.000 1.292 88 S CA -0.483 57.766 58.200 0.083 0.000 1.010 88 S CB 1.259 64.502 63.200 0.071 0.000 0.944 88 S HN 0.729 nan 8.310 nan 0.000 0.536 89 E N 1.366 121.608 120.200 0.069 0.000 2.472 89 E HA 0.059 4.405 4.350 -0.007 0.000 0.200 89 E C 1.747 178.389 176.600 0.070 0.000 1.046 89 E CA 0.944 57.384 56.400 0.067 0.000 0.871 89 E CB -0.409 29.317 29.700 0.043 0.000 0.806 89 E HN 0.774 nan 8.360 nan 0.000 0.533 90 A N -0.043 122.816 122.820 0.065 0.000 2.021 90 A HA 0.226 4.542 4.320 -0.007 0.000 0.216 90 A C 1.412 179.010 177.584 0.025 0.000 1.163 90 A CA 0.741 52.802 52.037 0.040 0.000 0.676 90 A CB -0.105 18.912 19.000 0.028 0.000 0.818 90 A HN 0.263 nan 8.150 nan 0.000 0.453 91 G N -0.571 108.254 108.800 0.042 0.000 2.451 91 G HA2 0.427 4.383 3.960 -0.007 0.000 0.303 91 G HA3 0.427 4.383 3.960 -0.007 0.000 0.303 91 G C -0.070 174.722 174.900 -0.180 0.000 1.166 91 G CA 0.401 45.450 45.100 -0.086 0.000 0.884 91 G HN 0.347 nan 8.290 nan 0.000 0.514 92 S N -0.101 115.411 115.700 -0.313 0.000 2.554 92 S HA 0.556 5.022 4.470 -0.007 0.000 0.278 92 S C -0.448 173.807 174.600 -0.574 0.000 1.242 92 S CA -0.690 57.349 58.200 -0.267 0.000 1.051 92 S CB 0.442 63.548 63.200 -0.156 0.000 0.986 92 S HN 0.598 nan 8.310 nan 0.000 0.502 93 H N 2.295 121.338 119.070 -0.045 0.000 2.928 93 H HA 0.540 5.093 4.556 -0.005 0.000 0.371 93 H C -0.912 174.371 175.328 -0.074 0.000 1.186 93 H CA -0.661 55.312 56.048 -0.125 0.000 1.134 93 H CB 1.571 31.276 29.762 -0.095 0.000 1.824 93 H HN 0.556 nan 8.280 nan 0.000 0.554 94 I N 2.635 123.188 120.570 -0.029 0.000 2.499 94 I HA 0.275 4.441 4.170 -0.007 0.000 0.288 94 I C -0.319 175.867 176.117 0.115 0.000 1.048 94 I CA -0.502 60.818 61.300 0.033 0.000 1.062 94 I CB 2.075 40.064 38.000 -0.018 0.000 1.238 94 I HN 0.222 nan 8.210 nan 0.000 0.426 95 I N 5.996 126.700 120.570 0.223 0.000 2.359 95 I HA 0.358 4.524 4.170 -0.007 0.000 0.294 95 I C -0.284 175.960 176.117 0.211 0.000 0.987 95 I CA -0.372 61.097 61.300 0.282 0.000 1.225 95 I CB 1.373 39.603 38.000 0.383 0.000 1.366 95 I HN 0.521 nan 8.210 nan 0.000 0.466 96 Q N 5.554 125.488 119.800 0.223 0.000 2.387 96 Q HA 0.663 4.999 4.340 -0.007 0.000 0.273 96 Q C -0.832 175.336 176.000 0.280 0.000 1.089 96 Q CA -0.972 54.956 55.803 0.207 0.000 0.824 96 Q CB 3.236 32.077 28.738 0.171 0.000 1.367 96 Q HN 0.468 nan 8.270 nan 0.000 0.443 97 R N 2.138 122.806 120.500 0.281 0.000 2.604 97 R HA 0.559 4.895 4.340 -0.007 0.000 0.281 97 R C -1.673 174.719 176.300 0.154 0.000 1.020 97 R CA -0.414 55.865 56.100 0.298 0.000 0.899 97 R CB 1.412 31.959 30.300 0.412 0.000 1.205 97 R HN 0.767 nan 8.270 nan 0.000 0.450 98 M N 2.892 122.565 119.600 0.122 0.000 2.393 98 M HA 0.552 5.028 4.480 -0.007 0.000 0.299 98 M C -1.671 174.637 176.300 0.012 0.000 1.103 98 M CA -0.968 54.254 55.300 -0.131 0.000 0.910 98 M CB 2.168 34.655 32.600 -0.188 0.000 1.659 98 M HN 0.592 nan 8.290 nan 0.000 0.445 99 Y N -0.128 120.076 120.300 -0.158 0.000 2.609 99 Y HA 0.980 5.526 4.550 -0.007 0.000 0.336 99 Y C -0.577 175.374 175.900 0.084 0.000 1.129 99 Y CA -0.241 57.875 58.100 0.026 0.000 1.040 99 Y CB 1.285 39.783 38.460 0.063 0.000 1.310 99 Y HN 1.207 nan 8.280 nan 0.000 0.460 100 G N -0.386 108.638 108.800 0.373 0.000 2.344 100 G HA2 0.444 4.400 3.960 -0.007 0.000 0.282 100 G HA3 0.444 4.400 3.960 -0.007 0.000 0.282 100 G C -1.694 173.396 174.900 0.316 0.000 1.281 100 G CA -0.433 44.866 45.100 0.332 0.000 0.877 100 G HN 1.611 nan 8.290 nan 0.000 0.494 101 c N -0.563 118.186 118.600 0.248 0.000 2.626 101 c HA 0.852 5.418 4.570 -0.007 0.000 0.310 101 c C -1.190 173.014 174.090 0.190 0.000 1.191 101 c CA -1.342 55.106 56.329 0.199 0.000 1.517 101 c CB 1.575 44.151 42.510 0.109 0.000 2.102 101 c HN 0.673 nan 8.230 nan 0.000 0.479 102 D N 2.105 122.613 120.400 0.179 0.000 2.193 102 D HA 0.624 5.260 4.640 -0.007 0.000 0.244 102 D C -0.369 175.985 176.300 0.090 0.000 1.064 102 D CA 0.026 54.111 54.000 0.142 0.000 0.845 102 D CB 1.699 42.595 40.800 0.159 0.000 1.148 102 D HN 0.580 nan 8.370 nan 0.000 0.464 103 L N 1.117 122.393 121.223 0.088 0.000 2.325 103 L HA 0.557 4.893 4.340 -0.007 0.000 0.278 103 L C 1.259 178.153 176.870 0.040 0.000 1.023 103 L CA -0.953 53.925 54.840 0.063 0.000 0.811 103 L CB 1.766 43.876 42.059 0.084 0.000 1.249 103 L HN 0.324 nan 8.230 nan 0.000 0.431 104 G N 1.079 109.891 108.800 0.020 0.000 2.621 104 G HA2 0.270 4.226 3.960 -0.007 0.000 0.271 104 G HA3 0.270 4.226 3.960 -0.007 0.000 0.271 104 G C -1.766 173.134 174.900 -0.001 0.000 1.236 104 G CA -0.883 44.217 45.100 0.000 0.000 0.958 104 G HN 0.488 nan 8.290 nan 0.000 0.512 105 P HA -0.053 nan 4.420 nan 0.000 0.228 105 P C 0.784 178.090 177.300 0.009 0.000 1.151 105 P CA 1.126 64.219 63.100 -0.012 0.000 0.770 105 P CB 0.138 31.823 31.700 -0.025 0.000 0.786 106 D N -1.542 118.862 120.400 0.005 0.000 2.340 106 D HA 0.046 4.682 4.640 -0.007 0.000 0.220 106 D C 1.467 177.772 176.300 0.008 0.000 1.039 106 D CA 0.652 54.655 54.000 0.004 0.000 0.866 106 D CB -0.836 39.962 40.800 -0.003 0.000 0.913 106 D HN 0.208 nan 8.370 nan 0.000 0.523 107 G N 0.645 109.458 108.800 0.021 0.000 2.162 107 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.260 107 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.260 107 G C 0.246 175.150 174.900 0.007 0.000 0.976 107 G CA -0.019 45.093 45.100 0.021 0.000 0.655 107 G HN 0.362 nan 8.290 nan 0.000 0.533 108 R N -0.752 119.751 120.500 0.004 0.000 2.457 108 R HA 0.661 4.997 4.340 -0.007 0.000 0.284 108 R C 0.472 176.774 176.300 0.003 0.000 1.024 108 R CA -1.027 55.072 56.100 -0.003 0.000 1.025 108 R CB 0.776 31.072 30.300 -0.007 0.000 1.063 108 R HN 0.323 nan 8.270 nan 0.000 0.493 109 L N 3.621 124.843 121.223 -0.002 0.000 2.530 109 L HA 0.040 4.376 4.340 -0.007 0.000 0.273 109 L C 0.302 177.171 176.870 -0.001 0.000 1.141 109 L CA 0.712 55.553 54.840 0.002 0.000 0.905 109 L CB 0.017 42.071 42.059 -0.010 0.000 1.202 109 L HN 0.734 nan 8.230 nan 0.000 0.473 110 L N 4.960 126.188 121.223 0.009 0.000 2.068 110 L HA 0.079 4.415 4.340 -0.007 0.000 0.204 110 L C 0.942 177.804 176.870 -0.014 0.000 1.076 110 L CA 0.931 55.772 54.840 0.003 0.000 0.753 110 L CB -0.147 41.923 42.059 0.018 0.000 0.910 110 L HN 0.846 nan 8.230 nan 0.000 0.439 111 R N -1.873 118.619 120.500 -0.015 0.000 2.765 111 R HA 0.479 4.815 4.340 -0.007 0.000 0.277 111 R C -0.978 175.268 176.300 -0.091 0.000 1.028 111 R CA -0.512 55.539 56.100 -0.080 0.000 0.860 111 R CB 0.535 30.750 30.300 -0.142 0.000 1.270 111 R HN -0.109 nan 8.270 nan 0.000 0.484 112 G N 0.319 109.023 108.800 -0.159 0.000 2.454 112 G HA2 0.658 4.614 3.960 -0.007 0.000 0.329 112 G HA3 0.658 4.614 3.960 -0.007 0.000 0.329 112 G C -1.194 173.552 174.900 -0.257 0.000 1.177 112 G CA -0.556 44.493 45.100 -0.085 0.000 0.951 112 G HN 0.540 nan 8.290 nan 0.000 0.485 113 H N -0.311 118.820 119.070 0.102 0.000 2.806 113 H HA 0.455 5.008 4.556 -0.006 0.000 0.367 113 H C -1.655 173.778 175.328 0.175 0.000 1.136 113 H CA -0.513 55.602 56.048 0.112 0.000 1.178 113 H CB 3.009 32.830 29.762 0.099 0.000 1.718 113 H HN 0.606 nan 8.280 nan 0.000 0.540 114 D N 1.978 122.555 120.400 0.295 0.000 2.470 114 D HA 0.188 4.824 4.640 -0.007 0.000 0.233 114 D C -1.279 175.237 176.300 0.360 0.000 1.372 114 D CA -0.283 53.915 54.000 0.329 0.000 0.994 114 D CB 1.228 42.192 40.800 0.273 0.000 1.377 114 D HN 0.401 nan 8.370 nan 0.000 0.586 115 Q N 1.466 121.472 119.800 0.344 0.000 2.372 115 Q HA 0.752 5.088 4.340 -0.007 0.000 0.273 115 Q C -1.084 175.133 176.000 0.362 0.000 1.078 115 Q CA -1.041 54.968 55.803 0.344 0.000 0.806 115 Q CB 2.475 31.372 28.738 0.264 0.000 1.332 115 Q HN 0.304 nan 8.270 nan 0.000 0.435 116 S N 0.514 116.454 115.700 0.399 0.000 2.566 116 S HA 0.909 5.375 4.470 -0.007 0.000 0.298 116 S C -1.218 173.603 174.600 0.369 0.000 1.083 116 S CA -0.727 57.714 58.200 0.401 0.000 0.978 116 S CB 1.797 65.284 63.200 0.478 0.000 1.073 116 S HN 0.678 nan 8.310 nan 0.000 0.491 117 A N 1.423 124.437 122.820 0.323 0.000 2.515 117 A HA 0.810 5.126 4.320 -0.007 0.000 0.296 117 A C -2.125 175.630 177.584 0.286 0.000 1.094 117 A CA -0.548 51.670 52.037 0.301 0.000 0.718 117 A CB 1.250 20.383 19.000 0.222 0.000 1.307 117 A HN 0.750 nan 8.150 nan 0.000 0.408 118 Y N 0.955 121.310 120.300 0.092 0.000 2.338 118 Y HA 0.421 4.970 4.550 -0.003 0.000 0.333 118 Y C -0.305 175.599 175.900 0.007 0.000 0.968 118 Y CA -0.920 57.176 58.100 -0.006 0.000 1.123 118 Y CB 1.192 39.583 38.460 -0.116 0.000 1.165 118 Y HN 0.881 nan 8.280 nan 0.000 0.452 119 D N 4.409 124.581 120.400 -0.380 0.000 2.751 119 D HA -0.198 4.438 4.640 -0.007 0.000 0.233 119 D C 1.165 177.400 176.300 -0.109 0.000 1.149 119 D CA 1.982 55.800 54.000 -0.302 0.000 0.682 119 D CB -1.146 39.393 40.800 -0.434 0.000 1.068 119 D HN 1.271 nan 8.370 nan 0.000 0.429 120 G N -0.821 107.966 108.800 -0.023 0.000 2.159 120 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.256 120 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.256 120 G C 0.201 175.134 174.900 0.054 0.000 0.977 120 G CA 0.631 45.743 45.100 0.020 0.000 0.652 120 G HN 0.478 nan 8.290 nan 0.000 0.531 121 K N 0.778 121.229 120.400 0.085 0.000 2.270 121 K HA 0.467 4.783 4.320 -0.007 0.000 0.255 121 K C -0.696 176.020 176.600 0.194 0.000 0.936 121 K CA -1.039 55.320 56.287 0.121 0.000 0.809 121 K CB 1.219 33.788 32.500 0.114 0.000 1.131 121 K HN 0.075 nan 8.250 nan 0.000 0.427 122 D N 1.626 122.134 120.400 0.179 0.000 2.583 122 D HA -0.130 4.506 4.640 -0.007 0.000 0.232 122 D C -0.108 176.361 176.300 0.281 0.000 1.128 122 D CA 0.854 54.981 54.000 0.212 0.000 0.859 122 D CB 0.290 41.184 40.800 0.157 0.000 1.169 122 D HN 0.483 nan 8.370 nan 0.000 0.481 123 Y N 2.407 122.805 120.300 0.162 0.000 2.886 123 Y HA 0.407 4.952 4.550 -0.007 0.000 0.244 123 Y C -0.087 175.869 175.900 0.094 0.000 1.017 123 Y CA -0.105 58.083 58.100 0.147 0.000 1.389 123 Y CB 0.665 39.227 38.460 0.170 0.000 1.477 123 Y HN 0.423 nan 8.280 nan 0.000 0.466 124 I N 1.100 121.785 120.570 0.191 0.000 2.656 124 I HA 0.682 4.848 4.170 -0.007 0.000 0.292 124 I C -1.778 174.541 176.117 0.336 0.000 1.144 124 I CA -0.993 60.376 61.300 0.115 0.000 1.038 124 I CB 2.003 39.929 38.000 -0.124 0.000 1.244 124 I HN 0.184 nan 8.210 nan 0.000 0.420 125 A N 6.569 129.620 122.820 0.386 0.000 2.422 125 A HA 0.652 4.968 4.320 -0.007 0.000 0.302 125 A C -1.581 176.260 177.584 0.429 0.000 1.041 125 A CA -0.541 51.736 52.037 0.401 0.000 0.708 125 A CB 1.640 20.791 19.000 0.253 0.000 1.257 125 A HN 0.640 nan 8.150 nan 0.000 0.414 126 L N 2.181 123.576 121.223 0.286 0.000 2.410 126 L HA 0.230 4.566 4.340 -0.007 0.000 0.273 126 L C 0.323 177.136 176.870 -0.095 0.000 1.152 126 L CA 0.397 55.130 54.840 -0.178 0.000 0.855 126 L CB -0.148 41.707 42.059 -0.340 0.000 1.129 126 L HN 0.791 nan 8.230 nan 0.000 0.463 127 N N 3.046 121.652 118.700 -0.157 0.000 2.399 127 N HA 0.003 4.739 4.740 -0.007 0.000 0.250 127 N C 0.662 176.102 175.510 -0.117 0.000 1.272 127 N CA -0.003 52.993 53.050 -0.088 0.000 0.928 127 N CB 0.449 38.889 38.487 -0.078 0.000 1.158 127 N HN 0.759 nan 8.380 nan 0.000 0.463 128 E N 0.704 120.851 120.200 -0.088 0.000 2.209 128 E HA -0.260 4.086 4.350 -0.007 0.000 0.196 128 E C 0.691 177.227 176.600 -0.107 0.000 0.993 128 E CA 1.349 57.685 56.400 -0.108 0.000 0.819 128 E CB 0.013 29.663 29.700 -0.085 0.000 0.745 128 E HN 0.667 nan 8.360 nan 0.000 0.477 129 D N 0.566 120.907 120.400 -0.098 0.000 2.378 129 D HA -0.206 4.430 4.640 -0.007 0.000 0.222 129 D C 1.125 177.355 176.300 -0.118 0.000 0.980 129 D CA 0.610 54.554 54.000 -0.094 0.000 0.907 129 D CB -0.430 40.323 40.800 -0.079 0.000 0.899 129 D HN 0.441 nan 8.370 nan 0.000 0.527 130 L N -0.953 120.175 121.223 -0.159 0.000 4.179 130 L HA -0.247 4.089 4.340 -0.007 0.000 0.418 130 L C 0.481 177.224 176.870 -0.211 0.000 1.168 130 L CA 0.684 55.411 54.840 -0.187 0.000 0.972 130 L CB -2.442 39.545 42.059 -0.119 0.000 2.005 130 L HN 0.093 nan 8.230 nan 0.000 0.935 131 S N -2.185 113.379 115.700 -0.227 0.000 2.679 131 S HA 0.211 4.677 4.470 -0.007 0.000 0.258 131 S C 0.422 174.884 174.600 -0.230 0.000 1.068 131 S CA 0.358 58.446 58.200 -0.186 0.000 1.115 131 S CB 1.154 64.294 63.200 -0.100 0.000 1.078 131 S HN 0.615 nan 8.310 nan 0.000 0.603 132 S N -0.096 115.403 115.700 -0.334 0.000 2.618 132 S HA 0.789 5.255 4.470 -0.007 0.000 0.277 132 S C -1.917 172.429 174.600 -0.424 0.000 1.138 132 S CA -0.985 57.051 58.200 -0.272 0.000 0.844 132 S CB 1.085 64.238 63.200 -0.078 0.000 1.127 132 S HN 0.343 nan 8.310 nan 0.000 0.474 133 W N 0.344 121.678 121.300 0.055 0.000 2.689 133 W HA 0.603 5.259 4.660 -0.007 0.000 0.340 133 W C -0.475 176.062 176.519 0.029 0.000 1.060 133 W CA -0.560 56.825 57.345 0.066 0.000 1.218 133 W CB 2.059 31.569 29.460 0.084 0.000 1.410 133 W HN 0.574 nan 8.180 nan 0.000 0.528 134 T N 2.680 117.402 114.554 0.279 0.000 2.770 134 T HA 0.606 4.952 4.350 -0.007 0.000 0.297 134 T C -0.174 174.597 174.700 0.119 0.000 0.997 134 T CA -0.406 61.788 62.100 0.156 0.000 0.949 134 T CB 0.509 69.444 68.868 0.113 0.000 0.941 134 T HN 0.478 nan 8.240 nan 0.000 0.457 135 A N 2.256 125.092 122.820 0.028 0.000 2.305 135 A HA 0.759 5.075 4.320 -0.007 0.000 0.322 135 A C 1.310 178.832 177.584 -0.103 0.000 1.187 135 A CA -0.624 51.346 52.037 -0.112 0.000 0.825 135 A CB 0.599 19.477 19.000 -0.203 0.000 1.164 135 A HN 0.917 nan 8.150 nan 0.000 0.498 136 A N 1.926 124.664 122.820 -0.137 0.000 2.016 136 A HA 0.339 4.655 4.320 -0.007 0.000 0.217 136 A C 0.607 178.170 177.584 -0.036 0.000 1.162 136 A CA 1.722 53.735 52.037 -0.040 0.000 0.662 136 A CB -0.359 18.657 19.000 0.025 0.000 0.812 136 A HN 0.981 nan 8.150 nan 0.000 0.450 137 D N -4.982 115.358 120.400 -0.101 0.000 2.779 137 D HA 0.186 4.822 4.640 -0.007 0.000 0.331 137 D C 0.576 176.783 176.300 -0.155 0.000 1.331 137 D CA 0.297 54.258 54.000 -0.065 0.000 0.866 137 D CB -0.241 40.584 40.800 0.042 0.000 1.409 137 D HN -0.025 nan 8.370 nan 0.000 0.486 138 T N -3.105 111.363 114.554 -0.143 0.000 2.915 138 T HA 0.071 4.417 4.350 -0.007 0.000 0.269 138 T C 1.843 176.352 174.700 -0.318 0.000 1.071 138 T CA 1.405 63.386 62.100 -0.198 0.000 1.132 138 T CB -0.581 68.197 68.868 -0.149 0.000 0.878 138 T HN 0.587 nan 8.240 nan 0.000 0.479 139 A N 2.060 124.661 122.820 -0.364 0.000 1.855 139 A HA 0.380 4.696 4.320 -0.007 0.000 0.215 139 A C 2.853 180.146 177.584 -0.483 0.000 1.191 139 A CA 1.710 53.446 52.037 -0.501 0.000 0.613 139 A CB -1.464 17.123 19.000 -0.688 0.000 0.829 139 A HN 0.738 nan 8.150 nan 0.000 0.442 140 A N -0.531 121.944 122.820 -0.574 0.000 2.024 140 A HA -0.222 4.094 4.320 -0.007 0.000 0.220 140 A C 2.045 179.276 177.584 -0.588 0.000 1.164 140 A CA 1.681 53.147 52.037 -0.953 0.000 0.643 140 A CB -0.601 17.709 19.000 -1.151 0.000 0.806 140 A HN 0.694 nan 8.150 nan 0.000 0.451 141 Q N -0.530 119.016 119.800 -0.423 0.000 2.226 141 Q HA -0.129 4.207 4.340 -0.007 0.000 0.204 141 Q C 1.816 177.605 176.000 -0.351 0.000 0.975 141 Q CA 1.164 56.774 55.803 -0.321 0.000 0.866 141 Q CB -0.281 28.318 28.738 -0.232 0.000 0.915 141 Q HN 0.631 nan 8.270 nan 0.000 0.440 142 I N 0.427 120.719 120.570 -0.463 0.000 2.202 142 I HA -0.189 3.977 4.170 -0.007 0.000 0.242 142 I C 2.131 177.998 176.117 -0.417 0.000 1.091 142 I CA 1.422 62.428 61.300 -0.490 0.000 1.368 142 I CB -1.587 35.895 38.000 -0.863 0.000 1.058 142 I HN 0.165 nan 8.210 nan 0.000 0.410 143 T N 0.670 114.951 114.554 -0.455 0.000 2.720 143 T HA -0.269 4.077 4.350 -0.007 0.000 0.268 143 T C 1.884 176.178 174.700 -0.678 0.000 1.037 143 T CA 1.658 63.436 62.100 -0.537 0.000 1.144 143 T CB -0.287 68.276 68.868 -0.509 0.000 0.864 143 T HN 0.386 nan 8.240 nan 0.000 0.444 144 Q N 0.595 120.058 119.800 -0.561 0.000 2.096 144 Q HA -0.142 4.194 4.340 -0.007 0.000 0.204 144 Q C 2.478 178.318 176.000 -0.266 0.000 0.982 144 Q CA 1.333 56.854 55.803 -0.471 0.000 0.850 144 Q CB -0.014 28.551 28.738 -0.288 0.000 0.901 144 Q HN 0.464 nan 8.270 nan 0.000 0.422 145 R N -0.002 120.374 120.500 -0.206 0.000 2.092 145 R HA -0.089 4.247 4.340 -0.007 0.000 0.231 145 R C 2.338 178.603 176.300 -0.058 0.000 1.119 145 R CA 1.389 57.425 56.100 -0.106 0.000 0.970 145 R CB -0.048 30.186 30.300 -0.111 0.000 0.864 145 R HN 0.177 nan 8.270 nan 0.000 0.440 146 K N -0.412 119.938 120.400 -0.082 0.000 2.057 146 K HA -0.172 4.144 4.320 -0.007 0.000 0.207 146 K C 1.796 178.492 176.600 0.160 0.000 1.049 146 K CA 1.375 57.674 56.287 0.021 0.000 0.931 146 K CB -0.085 32.424 32.500 0.014 0.000 0.714 146 K HN 0.182 nan 8.250 nan 0.000 0.440 147 W N 1.699 122.878 121.300 -0.202 0.000 2.388 147 W HA -0.059 4.597 4.660 -0.007 0.000 0.294 147 W C 1.753 178.233 176.519 -0.066 0.000 1.212 147 W CA 0.647 57.857 57.345 -0.224 0.000 1.271 147 W CB -0.581 28.536 29.460 -0.572 0.000 1.126 147 W HN 0.187 nan 8.180 nan 0.000 0.535 148 E N -0.224 120.078 120.200 0.170 0.000 2.110 148 E HA -0.141 4.205 4.350 -0.007 0.000 0.193 148 E C 2.305 178.973 176.600 0.115 0.000 0.988 148 E CA 1.463 57.973 56.400 0.183 0.000 0.804 148 E CB -0.380 29.409 29.700 0.148 0.000 0.745 148 E HN 0.129 nan 8.360 nan 0.000 0.458 149 A N 1.045 123.913 122.820 0.080 0.000 1.969 149 A HA 0.003 4.319 4.320 -0.007 0.000 0.218 149 A C 2.211 179.822 177.584 0.045 0.000 1.169 149 A CA 1.414 53.482 52.037 0.051 0.000 0.635 149 A CB -0.266 18.755 19.000 0.034 0.000 0.810 149 A HN 0.260 nan 8.150 nan 0.000 0.445 150 A N -1.360 121.491 122.820 0.052 0.000 2.251 150 A HA 0.340 4.656 4.320 -0.007 0.000 0.209 150 A C 1.001 178.593 177.584 0.012 0.000 1.187 150 A CA 0.297 52.343 52.037 0.016 0.000 0.823 150 A CB -0.341 18.650 19.000 -0.014 0.000 0.846 150 A HN 0.477 nan 8.150 nan 0.000 0.486 151 R N -1.632 118.902 120.500 0.056 0.000 3.422 151 R HA -0.163 4.173 4.340 -0.007 0.000 0.267 151 R C 0.684 177.022 176.300 0.063 0.000 1.074 151 R CA 0.435 56.576 56.100 0.069 0.000 0.718 151 R CB -2.525 27.796 30.300 0.035 0.000 1.157 151 R HN 0.325 nan 8.270 nan 0.000 0.440 152 V N -0.229 119.739 119.914 0.090 0.000 2.295 152 V HA -0.313 3.803 4.120 -0.007 0.000 0.246 152 V C 2.656 178.833 176.094 0.138 0.000 1.049 152 V CA 2.390 64.705 62.300 0.025 0.000 1.024 152 V CB -0.513 31.194 31.823 -0.193 0.000 0.648 152 V HN 0.703 nan 8.190 nan 0.000 0.447 153 A N -0.207 122.792 122.820 0.299 0.000 1.940 153 A HA -0.266 4.050 4.320 -0.007 0.000 0.219 153 A C 2.110 179.683 177.584 -0.018 0.000 1.176 153 A CA 2.123 54.180 52.037 0.033 0.000 0.631 153 A CB -0.497 18.425 19.000 -0.130 0.000 0.814 153 A HN 0.574 nan 8.150 nan 0.000 0.446 154 E N -0.213 120.000 120.200 0.021 0.000 2.106 154 E HA -0.167 4.179 4.350 -0.007 0.000 0.192 154 E C 2.257 178.858 176.600 0.002 0.000 0.984 154 E CA 1.463 57.865 56.400 0.004 0.000 0.806 154 E CB -0.223 29.486 29.700 0.015 0.000 0.750 154 E HN 0.754 nan 8.360 nan 0.000 0.458 155 Q N -0.125 119.673 119.800 -0.003 0.000 2.079 155 Q HA -0.084 4.252 4.340 -0.007 0.000 0.200 155 Q C 2.238 178.242 176.000 0.007 0.000 0.974 155 Q CA 0.900 56.695 55.803 -0.014 0.000 0.840 155 Q CB -0.074 28.630 28.738 -0.057 0.000 0.898 155 Q HN 0.283 nan 8.270 nan 0.000 0.430 156 L N 0.251 121.470 121.223 -0.007 0.000 2.046 156 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 156 L C 2.698 179.610 176.870 0.071 0.000 1.077 156 L CA 1.206 56.064 54.840 0.030 0.000 0.747 156 L CB -0.356 41.694 42.059 -0.015 0.000 0.896 156 L HN 0.189 nan 8.230 nan 0.000 0.432 157 R N 0.208 120.712 120.500 0.008 0.000 2.083 157 R HA -0.206 4.130 4.340 -0.007 0.000 0.237 157 R C 2.293 178.605 176.300 0.020 0.000 1.137 157 R CA 1.587 57.684 56.100 -0.005 0.000 0.951 157 R CB -0.293 29.986 30.300 -0.035 0.000 0.851 157 R HN 0.346 nan 8.270 nan 0.000 0.434 158 A N 0.146 122.987 122.820 0.035 0.000 1.908 158 A HA -0.233 4.083 4.320 -0.007 0.000 0.218 158 A C 2.033 179.663 177.584 0.076 0.000 1.181 158 A CA 1.462 53.525 52.037 0.043 0.000 0.627 158 A CB -0.904 18.121 19.000 0.041 0.000 0.818 158 A HN 0.660 nan 8.150 nan 0.000 0.445 159 Y N 0.394 120.693 120.300 -0.002 0.000 2.145 159 Y HA -0.138 4.408 4.550 -0.007 0.000 0.286 159 Y C 1.920 177.856 175.900 0.059 0.000 1.145 159 Y CA 1.932 60.045 58.100 0.022 0.000 1.148 159 Y CB -0.365 38.088 38.460 -0.012 0.000 0.981 159 Y HN 0.199 nan 8.280 nan 0.000 0.507 160 L N 0.097 121.273 121.223 -0.078 0.000 2.056 160 L HA -0.168 4.168 4.340 -0.007 0.000 0.207 160 L C 2.263 179.063 176.870 -0.117 0.000 1.078 160 L CA 1.756 56.517 54.840 -0.132 0.000 0.749 160 L CB -0.491 41.590 42.059 0.038 0.000 0.901 160 L HN 0.258 nan 8.230 nan 0.000 0.433 161 E N -0.385 119.775 120.200 -0.066 0.000 2.358 161 E HA -0.036 4.310 4.350 -0.007 0.000 0.195 161 E C 1.634 178.202 176.600 -0.054 0.000 1.010 161 E CA 0.645 57.015 56.400 -0.050 0.000 0.856 161 E CB 0.082 29.764 29.700 -0.031 0.000 0.795 161 E HN 0.559 nan 8.360 nan 0.000 0.504 162 G N 0.985 109.745 108.800 -0.066 0.000 2.754 162 G HA2 0.063 4.019 3.960 -0.007 0.000 0.210 162 G HA3 0.063 4.019 3.960 -0.007 0.000 0.210 162 G C 1.224 176.100 174.900 -0.040 0.000 2.092 162 G CA -0.379 44.700 45.100 -0.035 0.000 0.766 162 G HN -0.023 nan 8.290 nan 0.000 0.745 163 L N 0.254 121.480 121.223 0.006 0.000 2.051 163 L HA -0.211 4.125 4.340 -0.007 0.000 0.214 163 L C 3.004 179.909 176.870 0.058 0.000 1.076 163 L CA 1.391 56.315 54.840 0.141 0.000 0.758 163 L CB -0.623 41.607 42.059 0.285 0.000 0.890 163 L HN 0.486 nan 8.230 nan 0.000 0.433 164 c N -0.542 117.827 118.600 -0.386 0.000 2.413 164 c HA -0.150 4.416 4.570 -0.007 0.000 0.276 164 c C 2.815 176.893 174.090 -0.019 0.000 1.236 164 c CA 1.039 57.189 56.329 -0.298 0.000 1.735 164 c CB -0.499 41.680 42.510 -0.552 0.000 2.031 164 c HN 0.367 nan 8.230 nan 0.000 0.474 165 V N 0.905 120.783 119.914 -0.061 0.000 2.295 165 V HA -0.193 3.923 4.120 -0.007 0.000 0.246 165 V C 2.392 178.458 176.094 -0.046 0.000 1.049 165 V CA 2.515 64.798 62.300 -0.028 0.000 1.024 165 V CB -0.782 31.018 31.823 -0.038 0.000 0.648 165 V HN 0.626 nan 8.190 nan 0.000 0.447 166 E N -1.148 119.018 120.200 -0.057 0.000 2.077 166 E HA -0.247 4.099 4.350 -0.007 0.000 0.193 166 E C 2.024 178.456 176.600 -0.280 0.000 0.989 166 E CA 1.752 58.057 56.400 -0.157 0.000 0.800 166 E CB -0.247 29.353 29.700 -0.167 0.000 0.746 166 E HN 0.707 nan 8.360 nan 0.000 0.452 167 W N 0.817 121.988 121.300 -0.214 0.000 2.409 167 W HA -0.060 4.596 4.660 -0.007 0.000 0.299 167 W C 2.162 178.242 176.519 -0.732 0.000 1.203 167 W CA 0.194 57.268 57.345 -0.451 0.000 1.298 167 W CB -0.606 28.688 29.460 -0.275 0.000 1.127 167 W HN 0.092 nan 8.180 nan 0.000 0.528 168 L N 1.431 122.574 121.223 -0.133 0.000 1.997 168 L HA -0.250 4.086 4.340 -0.007 0.000 0.216 168 L C 2.295 179.076 176.870 -0.148 0.000 1.074 168 L CA 2.011 56.825 54.840 -0.044 0.000 0.763 168 L CB -1.097 41.010 42.059 0.080 0.000 0.890 168 L HN -0.026 nan 8.230 nan 0.000 0.434 169 R N -0.882 119.523 120.500 -0.159 0.000 2.096 169 R HA -0.228 4.108 4.340 -0.007 0.000 0.240 169 R C 2.512 178.676 176.300 -0.227 0.000 1.139 169 R CA 2.022 58.020 56.100 -0.171 0.000 0.952 169 R CB -0.490 29.717 30.300 -0.154 0.000 0.854 169 R HN 0.442 nan 8.270 nan 0.000 0.436 170 R N -0.160 120.145 120.500 -0.325 0.000 2.073 170 R HA -0.180 4.156 4.340 -0.007 0.000 0.234 170 R C 1.860 178.049 176.300 -0.185 0.000 1.134 170 R CA 1.629 57.538 56.100 -0.319 0.000 0.952 170 R CB -0.222 29.779 30.300 -0.499 0.000 0.850 170 R HN 0.210 nan 8.270 nan 0.000 0.433 171 Y N 0.876 121.069 120.300 -0.179 0.000 2.181 171 Y HA -0.155 4.391 4.550 -0.007 0.000 0.288 171 Y C 2.176 177.719 175.900 -0.595 0.000 1.146 171 Y CA 0.809 58.689 58.100 -0.366 0.000 1.164 171 Y CB -0.680 37.540 38.460 -0.401 0.000 0.982 171 Y HN 0.060 nan 8.280 nan 0.000 0.515 172 L N -0.355 120.691 121.223 -0.294 0.000 2.083 172 L HA -0.208 4.128 4.340 -0.007 0.000 0.209 172 L C 2.467 179.152 176.870 -0.308 0.000 1.083 172 L CA 1.739 56.354 54.840 -0.374 0.000 0.752 172 L CB -0.340 41.519 42.059 -0.333 0.000 0.899 172 L HN 0.161 nan 8.230 nan 0.000 0.433 173 E N 0.493 120.558 120.200 -0.225 0.000 2.051 173 E HA -0.167 4.179 4.350 -0.007 0.000 0.189 173 E C 1.896 178.405 176.600 -0.151 0.000 0.979 173 E CA 1.243 57.544 56.400 -0.164 0.000 0.803 173 E CB -0.049 29.571 29.700 -0.132 0.000 0.761 173 E HN 0.266 nan 8.360 nan 0.000 0.451 174 N N -0.064 118.555 118.700 -0.135 0.000 2.205 174 N HA -0.079 4.657 4.740 -0.007 0.000 0.186 174 N C 1.229 176.669 175.510 -0.118 0.000 1.015 174 N CA 1.481 54.495 53.050 -0.059 0.000 0.862 174 N CB -0.389 38.143 38.487 0.076 0.000 0.986 174 N HN 0.294 nan 8.380 nan 0.000 0.429 175 G N 0.591 109.133 108.800 -0.430 0.000 3.605 175 G HA2 0.020 3.976 3.960 -0.007 0.000 0.277 175 G HA3 0.020 3.976 3.960 -0.007 0.000 0.277 175 G C 1.183 175.845 174.900 -0.397 0.000 1.093 175 G CA -0.253 44.472 45.100 -0.625 0.000 0.821 175 G HN 0.354 nan 8.290 nan 0.000 0.532 176 K N 0.756 121.006 120.400 -0.250 0.000 2.103 176 K HA -0.133 4.183 4.320 -0.007 0.000 0.207 176 K C 1.512 178.049 176.600 -0.104 0.000 1.048 176 K CA 1.482 57.665 56.287 -0.173 0.000 0.930 176 K CB -0.217 32.211 32.500 -0.120 0.000 0.716 176 K HN 0.354 nan 8.250 nan 0.000 0.444 177 E N 0.651 120.808 120.200 -0.071 0.000 2.209 177 E HA -0.152 4.194 4.350 -0.007 0.000 0.196 177 E C 1.784 178.365 176.600 -0.032 0.000 0.993 177 E CA 1.825 58.207 56.400 -0.030 0.000 0.819 177 E CB -0.092 29.605 29.700 -0.005 0.000 0.745 177 E HN 0.754 nan 8.360 nan 0.000 0.477 178 T N -1.493 113.022 114.554 -0.064 0.000 3.114 178 T HA 0.117 4.463 4.350 -0.007 0.000 0.240 178 T C 2.046 176.677 174.700 -0.115 0.000 0.983 178 T CA -0.311 61.736 62.100 -0.088 0.000 1.151 178 T CB -0.473 68.365 68.868 -0.051 0.000 0.974 178 T HN -0.014 nan 8.240 nan 0.000 0.442 179 L N 0.991 122.125 121.223 -0.148 0.000 2.127 179 L HA -0.012 4.324 4.340 -0.007 0.000 0.211 179 L C 2.316 179.209 176.870 0.037 0.000 1.089 179 L CA 1.407 56.193 54.840 -0.091 0.000 0.757 179 L CB -0.613 41.251 42.059 -0.326 0.000 0.899 179 L HN 0.391 nan 8.230 nan 0.000 0.434 180 Q N -0.454 119.341 119.800 -0.009 0.000 2.189 180 Q HA 0.158 4.494 4.340 -0.007 0.000 0.221 180 Q C 0.201 176.275 176.000 0.123 0.000 0.848 180 Q CA -0.120 55.738 55.803 0.093 0.000 1.007 180 Q CB 0.663 29.410 28.738 0.015 0.000 1.116 180 Q HN 0.248 nan 8.270 nan 0.000 0.481 181 R N 1.136 121.711 120.500 0.126 0.000 2.343 181 R HA 0.559 4.895 4.340 -0.007 0.000 0.320 181 R C -1.213 175.230 176.300 0.239 0.000 0.956 181 R CA -0.207 55.972 56.100 0.132 0.000 0.836 181 R CB 1.049 31.392 30.300 0.071 0.000 1.151 181 R HN 0.070 nan 8.270 nan 0.000 0.450 182 A N 4.334 127.300 122.820 0.244 0.000 2.289 182 A HA 0.276 4.592 4.320 -0.007 0.000 0.298 182 A C -0.929 176.845 177.584 0.317 0.000 1.208 182 A CA -0.663 51.575 52.037 0.335 0.000 0.845 182 A CB 0.606 19.753 19.000 0.246 0.000 1.125 182 A HN 0.723 nan 8.150 nan 0.000 0.517 183 D N 4.926 125.563 120.400 0.395 0.000 2.329 183 D HA 0.376 5.012 4.640 -0.007 0.000 0.232 183 D C -2.464 173.994 176.300 0.262 0.000 1.088 183 D CA -1.011 53.159 54.000 0.283 0.000 0.835 183 D CB 1.611 42.558 40.800 0.244 0.000 1.078 183 D HN 0.327 nan 8.370 nan 0.000 0.495 184 P HA 0.194 nan 4.420 nan 0.000 0.274 184 P C -2.610 174.712 177.300 0.036 0.000 1.237 184 P CA -1.403 61.758 63.100 0.101 0.000 0.793 184 P CB 0.133 31.906 31.700 0.123 0.000 0.977 185 P HA 0.150 nan 4.420 nan 0.000 0.271 185 P C -0.467 176.904 177.300 0.119 0.000 1.216 185 P CA 0.140 63.294 63.100 0.090 0.000 0.776 185 P CB 0.571 32.221 31.700 -0.084 0.000 0.881 186 K N 1.557 122.060 120.400 0.173 0.000 2.234 186 K HA 0.424 4.740 4.320 -0.007 0.000 0.282 186 K C 0.498 177.227 176.600 0.215 0.000 1.039 186 K CA -0.226 56.153 56.287 0.154 0.000 0.928 186 K CB 0.600 33.179 32.500 0.131 0.000 1.039 186 K HN 0.509 nan 8.250 nan 0.000 0.470 187 T N 0.088 114.764 114.554 0.203 0.000 2.900 187 T HA 0.505 4.851 4.350 -0.007 0.000 0.295 187 T C -0.703 174.195 174.700 0.330 0.000 1.044 187 T CA -1.004 61.246 62.100 0.250 0.000 0.995 187 T CB 1.444 70.388 68.868 0.127 0.000 1.072 187 T HN 0.792 nan 8.240 nan 0.000 0.473 188 H N -0.566 118.619 119.070 0.190 0.000 2.960 188 H HA 0.752 5.304 4.556 -0.006 0.000 0.323 188 H C -1.979 173.523 175.328 0.290 0.000 1.326 188 H CA -1.191 54.970 56.048 0.187 0.000 1.124 188 H CB 1.096 30.937 29.762 0.132 0.000 1.853 188 H HN 0.587 nan 8.280 nan 0.000 0.536 189 V N 1.566 121.647 119.914 0.279 0.000 2.588 189 V HA 0.468 4.584 4.120 -0.007 0.000 0.304 189 V C 0.177 176.505 176.094 0.391 0.000 1.042 189 V CA -0.285 62.208 62.300 0.321 0.000 0.877 189 V CB 1.582 33.652 31.823 0.411 0.000 0.996 189 V HN 1.101 nan 8.190 nan 0.000 0.425 190 T N 0.248 114.995 114.554 0.321 0.000 2.932 190 T HA 0.616 4.962 4.350 -0.007 0.000 0.289 190 T C -0.844 173.873 174.700 0.028 0.000 1.039 190 T CA -0.634 61.614 62.100 0.248 0.000 1.024 190 T CB 1.999 71.050 68.868 0.305 0.000 1.090 190 T HN 0.773 nan 8.240 nan 0.000 0.496 191 H N 1.034 119.921 119.070 -0.306 0.000 2.689 191 H HA 0.345 4.898 4.556 -0.006 0.000 0.346 191 H C -1.496 173.540 175.328 -0.487 0.000 1.037 191 H CA -0.507 55.157 56.048 -0.640 0.000 1.234 191 H CB 1.328 30.157 29.762 -1.555 0.000 1.572 191 H HN 0.763 nan 8.280 nan 0.000 0.524 192 H N 5.369 124.056 119.070 -0.638 0.000 2.924 192 H HA 0.219 4.772 4.556 -0.005 0.000 0.333 192 H C -2.609 172.433 175.328 -0.476 0.000 0.979 192 H CA -1.563 54.250 56.048 -0.392 0.000 1.326 192 H CB 2.389 32.000 29.762 -0.251 0.000 1.600 192 H HN 0.446 nan 8.280 nan 0.000 0.520 193 P HA -0.087 nan 4.420 nan 0.000 0.265 193 P C 1.123 178.331 177.300 -0.153 0.000 1.193 193 P CA 0.147 63.124 63.100 -0.205 0.000 0.765 193 P CB 1.106 32.748 31.700 -0.096 0.000 0.823 194 V N 0.807 120.609 119.914 -0.186 0.000 3.379 194 V HA 0.219 4.335 4.120 -0.007 0.000 0.249 194 V C 0.522 176.517 176.094 -0.165 0.000 1.184 194 V CA 1.417 63.619 62.300 -0.162 0.000 1.106 194 V CB -0.136 31.582 31.823 -0.175 0.000 0.826 194 V HN 0.647 nan 8.190 nan 0.000 0.465 195 S N 0.336 115.913 115.700 -0.206 0.000 2.757 195 S HA 0.328 4.794 4.470 -0.007 0.000 0.285 195 S C 0.268 174.736 174.600 -0.221 0.000 1.196 195 S CA 0.288 58.340 58.200 -0.245 0.000 0.856 195 S CB 1.018 63.971 63.200 -0.412 0.000 1.212 195 S HN 0.426 nan 8.310 nan 0.000 0.516 196 D N -0.085 120.191 120.400 -0.207 0.000 2.347 196 D HA -0.059 4.577 4.640 -0.007 0.000 0.215 196 D C 1.171 177.456 176.300 -0.026 0.000 0.976 196 D CA 1.580 55.533 54.000 -0.079 0.000 0.884 196 D CB -0.522 40.276 40.800 -0.003 0.000 0.915 196 D HN 0.812 nan 8.370 nan 0.000 0.526 197 H N -2.114 116.943 119.070 -0.021 0.000 3.058 197 H HA 0.434 4.986 4.556 -0.007 0.000 0.266 197 H C -0.336 174.970 175.328 -0.037 0.000 1.135 197 H CA -0.432 55.605 56.048 -0.018 0.000 1.174 197 H CB 0.548 30.303 29.762 -0.012 0.000 1.581 197 H HN 0.058 nan 8.280 nan 0.000 0.553 198 E N 0.903 120.996 120.200 -0.179 0.000 2.343 198 E HA 0.733 5.079 4.350 -0.007 0.000 0.270 198 E C -1.280 175.193 176.600 -0.212 0.000 0.895 198 E CA -1.044 55.271 56.400 -0.142 0.000 0.767 198 E CB 2.915 32.536 29.700 -0.131 0.000 1.248 198 E HN 0.390 nan 8.360 nan 0.000 0.440 199 A N 1.139 123.797 122.820 -0.270 0.000 2.515 199 A HA 0.672 4.988 4.320 -0.007 0.000 0.296 199 A C -0.841 176.463 177.584 -0.467 0.000 1.094 199 A CA -0.675 51.097 52.037 -0.442 0.000 0.718 199 A CB 1.863 20.431 19.000 -0.720 0.000 1.307 199 A HN 0.445 nan 8.150 nan 0.000 0.408 200 T N 2.057 116.321 114.554 -0.484 0.000 2.744 200 T HA 0.506 4.852 4.350 -0.007 0.000 0.291 200 T C -0.332 174.095 174.700 -0.455 0.000 0.957 200 T CA 0.065 61.918 62.100 -0.411 0.000 1.002 200 T CB 0.003 68.693 68.868 -0.296 0.000 0.919 200 T HN 0.396 nan 8.240 nan 0.000 0.468 201 L N 4.003 124.939 121.223 -0.477 0.000 2.272 201 L HA 0.560 4.896 4.340 -0.007 0.000 0.289 201 L C 0.500 177.298 176.870 -0.120 0.000 1.032 201 L CA -0.691 53.937 54.840 -0.354 0.000 0.810 201 L CB 1.138 42.835 42.059 -0.604 0.000 1.205 201 L HN 0.420 nan 8.230 nan 0.000 0.422 202 R N 3.056 123.603 120.500 0.078 0.000 2.393 202 R HA 0.395 4.731 4.340 -0.007 0.000 0.315 202 R C -1.300 175.127 176.300 0.211 0.000 0.952 202 R CA -0.460 55.687 56.100 0.077 0.000 0.842 202 R CB 1.585 31.711 30.300 -0.291 0.000 1.163 202 R HN 0.682 nan 8.270 nan 0.000 0.450 203 c N 6.653 125.408 118.600 0.258 0.000 2.265 203 c HA 0.503 5.069 4.570 -0.007 0.000 0.332 203 c C -0.917 173.155 174.090 -0.030 0.000 1.248 203 c CA -0.590 55.768 56.329 0.048 0.000 1.727 203 c CB -0.665 41.657 42.510 -0.313 0.000 2.348 203 c HN 0.882 nan 8.230 nan 0.000 0.519 204 W N 4.401 125.660 121.300 -0.068 0.000 2.520 204 W HA 0.605 5.262 4.660 -0.006 0.000 0.323 204 W C -0.005 176.561 176.519 0.079 0.000 1.062 204 W CA -0.368 56.982 57.345 0.009 0.000 1.215 204 W CB 1.412 30.726 29.460 -0.243 0.000 1.340 204 W HN 0.877 nan 8.180 nan 0.000 0.516 205 A N 4.890 127.960 122.820 0.418 0.000 2.319 205 A HA 0.884 5.200 4.320 -0.007 0.000 0.310 205 A C -1.369 176.576 177.584 0.601 0.000 1.152 205 A CA -0.554 51.709 52.037 0.375 0.000 0.783 205 A CB 0.557 19.633 19.000 0.127 0.000 1.184 205 A HN 0.687 nan 8.150 nan 0.000 0.474 206 L N 1.233 122.760 121.223 0.507 0.000 2.350 206 L HA 0.747 5.083 4.340 -0.007 0.000 0.260 206 L C 1.176 178.217 176.870 0.285 0.000 1.015 206 L CA -0.252 54.814 54.840 0.377 0.000 0.821 206 L CB 2.163 44.391 42.059 0.281 0.000 1.370 206 L HN 1.241 nan 8.230 nan 0.000 0.416 207 G N 1.223 110.085 108.800 0.102 0.000 2.155 207 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.257 207 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.257 207 G C -0.135 174.834 174.900 0.115 0.000 0.983 207 G CA 0.608 45.748 45.100 0.068 0.000 0.676 207 G HN 0.566 nan 8.290 nan 0.000 0.528 208 F N -1.117 118.885 119.950 0.086 0.000 2.378 208 F HA 0.827 5.349 4.527 -0.008 0.000 0.325 208 F C -0.090 175.893 175.800 0.306 0.000 1.097 208 F CA -2.177 55.835 58.000 0.019 0.000 1.079 208 F CB 0.973 39.745 39.000 -0.380 0.000 1.240 208 F HN 0.191 nan 8.300 nan 0.000 0.519 209 Y N 2.985 123.559 120.300 0.457 0.000 2.436 209 Y HA 0.448 4.994 4.550 -0.007 0.000 0.327 209 Y C -2.926 173.298 175.900 0.539 0.000 1.138 209 Y CA -2.326 56.073 58.100 0.500 0.000 1.042 209 Y CB 2.178 40.837 38.460 0.331 0.000 1.302 209 Y HN 0.527 nan 8.280 nan 0.000 0.439 210 P HA 0.253 nan 4.420 nan 0.000 0.289 210 P C -0.029 177.236 177.300 -0.058 0.000 1.299 210 P CA 0.351 63.047 63.100 -0.673 0.000 0.766 210 P CB 0.949 32.302 31.700 -0.578 0.000 1.226 211 A N -1.016 121.532 122.820 -0.453 0.000 2.015 211 A HA -0.120 4.196 4.320 -0.007 0.000 0.219 211 A C 1.132 178.705 177.584 -0.019 0.000 1.163 211 A CA 1.118 52.842 52.037 -0.522 0.000 0.646 211 A CB -1.242 16.987 19.000 -1.285 0.000 0.806 211 A HN 0.598 nan 8.150 nan 0.000 0.448 212 E N 0.025 120.169 120.200 -0.095 0.000 2.493 212 E HA 0.344 4.690 4.350 -0.007 0.000 0.255 212 E C -0.538 176.050 176.600 -0.020 0.000 0.999 212 E CA 0.469 56.821 56.400 -0.079 0.000 0.934 212 E CB -0.107 29.511 29.700 -0.137 0.000 0.940 212 E HN 0.426 nan 8.360 nan 0.000 0.473 213 I N 3.043 123.581 120.570 -0.053 0.000 2.918 213 I HA 0.377 4.543 4.170 -0.007 0.000 0.301 213 I C -1.319 174.732 176.117 -0.110 0.000 1.312 213 I CA -0.446 60.786 61.300 -0.113 0.000 1.007 213 I CB 2.293 40.054 38.000 -0.398 0.000 1.281 213 I HN 0.469 nan 8.210 nan 0.000 0.440 214 T N 6.551 121.042 114.554 -0.105 0.000 2.812 214 T HA 0.582 4.928 4.350 -0.007 0.000 0.282 214 T C -0.766 173.879 174.700 -0.090 0.000 0.990 214 T CA -0.454 61.597 62.100 -0.082 0.000 0.960 214 T CB 1.278 70.112 68.868 -0.058 0.000 0.948 214 T HN 0.285 nan 8.240 nan 0.000 0.438 215 L N 3.875 125.046 121.223 -0.087 0.000 2.349 215 L HA 0.693 5.029 4.340 -0.007 0.000 0.278 215 L C 0.014 176.841 176.870 -0.071 0.000 0.996 215 L CA -0.699 54.078 54.840 -0.105 0.000 0.825 215 L CB 1.954 43.944 42.059 -0.116 0.000 1.243 215 L HN 0.832 nan 8.230 nan 0.000 0.412 216 T N -2.077 112.432 114.554 -0.075 0.000 2.909 216 T HA 0.517 4.863 4.350 -0.007 0.000 0.299 216 T C -1.194 173.500 174.700 -0.010 0.000 1.073 216 T CA -0.744 61.365 62.100 0.015 0.000 0.999 216 T CB 1.435 70.342 68.868 0.065 0.000 1.098 216 T HN 0.360 nan 8.240 nan 0.000 0.477 217 W N 1.061 122.445 121.300 0.140 0.000 2.496 217 W HA 0.573 5.228 4.660 -0.008 0.000 0.327 217 W C 0.244 176.881 176.519 0.197 0.000 1.086 217 W CA -0.601 56.853 57.345 0.181 0.000 1.222 217 W CB 1.650 31.219 29.460 0.182 0.000 1.304 217 W HN 0.598 nan 8.180 nan 0.000 0.547 218 Q N 2.563 122.694 119.800 0.551 0.000 2.377 218 Q HA 0.470 4.806 4.340 -0.007 0.000 0.271 218 Q C -0.799 175.293 176.000 0.153 0.000 1.077 218 Q CA -1.290 54.701 55.803 0.315 0.000 0.820 218 Q CB 2.996 31.908 28.738 0.289 0.000 1.347 218 Q HN 0.370 nan 8.270 nan 0.000 0.444 219 R N 2.156 122.610 120.500 -0.077 0.000 2.337 219 R HA 0.129 4.465 4.340 -0.007 0.000 0.319 219 R C -1.062 175.116 176.300 -0.203 0.000 0.954 219 R CA -0.112 55.727 56.100 -0.434 0.000 0.840 219 R CB 0.501 30.446 30.300 -0.592 0.000 1.164 219 R HN 0.666 nan 8.270 nan 0.000 0.472 220 D N 3.671 123.974 120.400 -0.162 0.000 2.723 220 D HA -0.176 4.460 4.640 -0.007 0.000 0.236 220 D C 0.626 176.917 176.300 -0.015 0.000 1.138 220 D CA 1.634 55.597 54.000 -0.062 0.000 0.676 220 D CB -1.205 39.559 40.800 -0.060 0.000 1.069 220 D HN 1.082 nan 8.370 nan 0.000 0.430 221 G N 0.205 109.020 108.800 0.024 0.000 2.179 221 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.257 221 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.257 221 G C 0.045 174.951 174.900 0.009 0.000 1.010 221 G CA 0.938 46.060 45.100 0.037 0.000 0.736 221 G HN 0.815 nan 8.290 nan 0.000 0.513 222 E N 0.215 120.422 120.200 0.011 0.000 2.248 222 E HA 0.548 4.894 4.350 -0.007 0.000 0.267 222 E C -1.004 175.620 176.600 0.039 0.000 0.877 222 E CA -1.253 55.153 56.400 0.010 0.000 0.759 222 E CB 1.551 31.251 29.700 0.000 0.000 1.182 222 E HN -0.016 nan 8.360 nan 0.000 0.418 223 D N 2.792 123.215 120.400 0.038 0.000 2.525 223 D HA -0.042 4.594 4.640 -0.007 0.000 0.235 223 D C -0.123 176.231 176.300 0.089 0.000 1.137 223 D CA 0.575 54.617 54.000 0.070 0.000 0.868 223 D CB 0.661 41.486 40.800 0.041 0.000 1.180 223 D HN 0.394 nan 8.370 nan 0.000 0.465 224 Q N 1.837 121.723 119.800 0.143 0.000 2.715 224 Q HA 0.113 4.449 4.340 -0.007 0.000 0.399 224 Q C 0.840 176.918 176.000 0.130 0.000 1.017 224 Q CA -0.178 55.714 55.803 0.148 0.000 1.077 224 Q CB 0.544 29.416 28.738 0.225 0.000 1.350 224 Q HN 0.395 nan 8.270 nan 0.000 0.421 225 T N 0.262 114.870 114.554 0.090 0.000 2.701 225 T HA -0.163 4.183 4.350 -0.007 0.000 0.263 225 T C 1.463 176.199 174.700 0.061 0.000 1.040 225 T CA 1.355 63.498 62.100 0.072 0.000 1.147 225 T CB 0.260 69.156 68.868 0.047 0.000 0.865 225 T HN 0.291 nan 8.240 nan 0.000 0.426 226 Q N 0.921 120.751 119.800 0.050 0.000 2.291 226 Q HA 0.002 4.338 4.340 -0.007 0.000 0.205 226 Q C 1.627 177.652 176.000 0.042 0.000 0.970 226 Q CA 0.916 56.742 55.803 0.038 0.000 0.876 226 Q CB -0.001 28.755 28.738 0.030 0.000 0.935 226 Q HN 0.465 nan 8.270 nan 0.000 0.455 227 D N -0.908 119.526 120.400 0.056 0.000 2.379 227 D HA 0.040 4.676 4.640 -0.007 0.000 0.208 227 D C -0.272 176.058 176.300 0.051 0.000 1.065 227 D CA 0.281 54.310 54.000 0.047 0.000 0.848 227 D CB 0.542 41.373 40.800 0.051 0.000 0.949 227 D HN 0.078 nan 8.370 nan 0.000 0.509 228 T N 1.243 115.852 114.554 0.091 0.000 2.780 228 T HA 0.119 4.465 4.350 -0.007 0.000 0.294 228 T C 0.200 174.962 174.700 0.104 0.000 0.949 228 T CA -0.304 61.877 62.100 0.134 0.000 1.074 228 T CB 1.914 70.911 68.868 0.216 0.000 0.910 228 T HN -0.015 nan 8.240 nan 0.000 0.501 229 E N 3.222 123.497 120.200 0.124 0.000 2.105 229 E HA 0.278 4.624 4.350 -0.007 0.000 0.285 229 E C -1.098 175.557 176.600 0.091 0.000 1.055 229 E CA -0.679 55.790 56.400 0.116 0.000 0.843 229 E CB 0.310 30.117 29.700 0.178 0.000 1.067 229 E HN 0.239 nan 8.360 nan 0.000 0.398 230 L N 6.432 127.627 121.223 -0.048 0.000 2.294 230 L HA 0.316 4.652 4.340 -0.007 0.000 0.283 230 L C -0.812 175.862 176.870 -0.326 0.000 1.015 230 L CA -0.661 54.089 54.840 -0.150 0.000 0.831 230 L CB 1.467 43.486 42.059 -0.067 0.000 1.217 230 L HN 0.427 nan 8.230 nan 0.000 0.420 231 V N 4.597 124.120 119.914 -0.651 0.000 2.732 231 V HA 0.200 4.316 4.120 -0.007 0.000 0.297 231 V C 0.548 176.406 176.094 -0.392 0.000 1.060 231 V CA -0.476 61.403 62.300 -0.700 0.000 1.038 231 V CB 1.512 32.498 31.823 -1.396 0.000 1.003 231 V HN 0.860 nan 8.190 nan 0.000 0.481 232 E N 3.082 123.126 120.200 -0.259 0.000 2.414 232 E HA 0.046 4.392 4.350 -0.007 0.000 0.263 232 E C -0.221 176.318 176.600 -0.101 0.000 1.000 232 E CA -0.368 55.946 56.400 -0.143 0.000 0.914 232 E CB 0.583 30.225 29.700 -0.096 0.000 0.948 232 E HN 0.789 nan 8.360 nan 0.000 0.444 233 T N 5.325 119.859 114.554 -0.033 0.000 2.934 233 T HA 0.052 4.398 4.350 -0.007 0.000 0.306 233 T C 0.092 174.853 174.700 0.102 0.000 1.042 233 T CA 0.262 62.405 62.100 0.072 0.000 1.145 233 T CB 0.124 69.050 68.868 0.096 0.000 0.982 233 T HN 0.479 nan 8.240 nan 0.000 0.544 234 R N 2.764 123.365 120.500 0.168 0.000 2.744 234 R HA 0.597 4.933 4.340 -0.007 0.000 0.279 234 R C -3.331 173.071 176.300 0.170 0.000 0.977 234 R CA -2.468 53.724 56.100 0.153 0.000 0.906 234 R CB 1.533 31.876 30.300 0.072 0.000 1.197 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.137 nan 4.420 nan 0.000 0.285 235 P C -0.054 177.129 177.300 -0.195 0.000 1.259 235 P CA -0.287 62.668 63.100 -0.242 0.000 0.794 235 P CB 1.790 33.386 31.700 -0.172 0.000 0.940 236 A N 3.239 125.891 122.820 -0.280 0.000 1.968 236 A HA 0.263 4.579 4.320 -0.007 0.000 0.217 236 A C 1.650 179.159 177.584 -0.125 0.000 1.169 236 A CA 1.619 53.566 52.037 -0.150 0.000 0.638 236 A CB -1.285 17.627 19.000 -0.145 0.000 0.812 236 A HN 0.693 nan 8.150 nan 0.000 0.446 237 G N -0.416 108.282 108.800 -0.170 0.000 2.192 237 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.193 237 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.193 237 G C 0.088 174.925 174.900 -0.105 0.000 0.999 237 G CA 0.692 45.722 45.100 -0.117 0.000 0.659 237 G HN 0.851 nan 8.290 nan 0.000 0.503 238 D N -0.314 120.013 120.400 -0.122 0.000 2.593 238 D HA 0.334 4.970 4.640 -0.007 0.000 0.241 238 D C 1.251 177.492 176.300 -0.098 0.000 1.257 238 D CA 0.350 54.297 54.000 -0.089 0.000 0.828 238 D CB -0.218 40.541 40.800 -0.067 0.000 1.049 238 D HN 1.081 nan 8.370 nan 0.000 0.490 239 R N -1.230 119.189 120.500 -0.134 0.000 3.428 239 R HA -0.236 4.100 4.340 -0.007 0.000 0.404 239 R C -0.306 175.896 176.300 -0.164 0.000 0.489 239 R CA 1.739 57.779 56.100 -0.100 0.000 1.482 239 R CB -2.960 27.305 30.300 -0.059 0.000 1.960 239 R HN 0.313 nan 8.270 nan 0.000 0.331 240 T N -1.115 113.311 114.554 -0.213 0.000 2.816 240 T HA 0.657 5.003 4.350 -0.007 0.000 0.282 240 T C 0.117 174.433 174.700 -0.639 0.000 0.993 240 T CA -0.287 61.687 62.100 -0.210 0.000 0.994 240 T CB 0.833 69.640 68.868 -0.102 0.000 1.025 240 T HN 0.220 nan 8.240 nan 0.000 0.529 241 F N -0.354 119.306 119.950 -0.484 0.000 2.611 241 F HA 0.586 5.108 4.527 -0.008 0.000 0.324 241 F C 0.384 175.607 175.800 -0.961 0.000 1.061 241 F CA -1.058 56.541 58.000 -0.667 0.000 0.954 241 F CB 2.381 40.978 39.000 -0.673 0.000 1.301 241 F HN 0.559 nan 8.300 nan 0.000 0.482 242 Q N 1.121 120.798 119.800 -0.204 0.000 2.389 242 Q HA 0.616 4.952 4.340 -0.007 0.000 0.277 242 Q C -1.453 174.750 176.000 0.338 0.000 1.082 242 Q CA -1.275 54.621 55.803 0.155 0.000 0.810 242 Q CB 3.751 32.622 28.738 0.221 0.000 1.374 242 Q HN 0.520 nan 8.270 nan 0.000 0.422 243 K N 1.613 122.273 120.400 0.434 0.000 2.568 243 K HA 0.523 4.839 4.320 -0.007 0.000 0.273 243 K C -1.930 174.737 176.600 0.111 0.000 0.951 243 K CA -0.609 55.782 56.287 0.175 0.000 0.854 243 K CB 1.945 34.564 32.500 0.199 0.000 1.424 243 K HN 0.749 nan 8.250 nan 0.000 0.427 244 W N 0.880 122.081 121.300 -0.165 0.000 3.029 244 W HA 0.826 5.480 4.660 -0.009 0.000 0.339 244 W C -1.851 174.537 176.519 -0.218 0.000 1.198 244 W CA -1.158 55.970 57.345 -0.361 0.000 1.148 244 W CB 1.343 30.211 29.460 -0.986 0.000 1.451 244 W HN 0.676 nan 8.180 nan 0.000 0.564 245 A N 1.242 124.237 122.820 0.293 0.000 2.422 245 A HA 0.865 5.181 4.320 -0.007 0.000 0.302 245 A C -1.357 176.587 177.584 0.600 0.000 1.041 245 A CA -0.533 51.721 52.037 0.361 0.000 0.708 245 A CB 1.333 20.437 19.000 0.174 0.000 1.257 245 A HN 1.249 nan 8.150 nan 0.000 0.414 246 A N 1.152 124.287 122.820 0.524 0.000 2.413 246 A HA 0.871 5.187 4.320 -0.007 0.000 0.307 246 A C -0.538 177.039 177.584 -0.013 0.000 1.087 246 A CA -0.341 51.841 52.037 0.242 0.000 0.750 246 A CB 1.486 20.508 19.000 0.037 0.000 1.296 246 A HN 2.088 nan 8.150 nan 0.000 0.423 247 V N -0.604 119.074 119.914 -0.393 0.000 2.841 247 V HA 0.750 4.866 4.120 -0.007 0.000 0.310 247 V C -0.540 175.270 176.094 -0.473 0.000 1.090 247 V CA -0.866 61.157 62.300 -0.462 0.000 0.930 247 V CB 1.271 32.644 31.823 -0.749 0.000 1.014 247 V HN 0.644 nan 8.190 nan 0.000 0.425 248 V N 4.390 124.105 119.914 -0.332 0.000 2.383 248 V HA 0.627 4.743 4.120 -0.007 0.000 0.275 248 V C 0.255 176.143 176.094 -0.343 0.000 1.036 248 V CA -0.137 61.975 62.300 -0.314 0.000 0.889 248 V CB 1.369 33.075 31.823 -0.196 0.000 0.985 248 V HN 1.029 nan 8.190 nan 0.000 0.459 249 V N 4.030 123.695 119.914 -0.414 0.000 2.864 249 V HA 0.766 4.882 4.120 -0.007 0.000 0.314 249 V C -2.814 173.178 176.094 -0.171 0.000 1.073 249 V CA -2.985 59.067 62.300 -0.413 0.000 0.956 249 V CB 2.023 33.342 31.823 -0.840 0.000 1.023 249 V HN 0.634 nan 8.190 nan 0.000 0.435 250 P HA 0.272 nan 4.420 nan 0.000 0.271 250 P C -0.292 177.031 177.300 0.039 0.000 1.216 250 P CA 0.286 63.406 63.100 0.033 0.000 0.771 250 P CB 0.569 32.312 31.700 0.073 0.000 0.864 251 S N 1.662 117.394 115.700 0.053 0.000 2.549 251 S HA 0.369 4.835 4.470 -0.007 0.000 0.279 251 S C 0.978 175.631 174.600 0.089 0.000 1.321 251 S CA -0.112 58.136 58.200 0.079 0.000 1.054 251 S CB 0.262 63.508 63.200 0.077 0.000 0.899 251 S HN 0.588 nan 8.310 nan 0.000 0.497 252 G N 1.686 110.545 108.800 0.098 0.000 3.628 252 G HA2 0.345 4.301 3.960 -0.007 0.000 0.328 252 G HA3 0.345 4.301 3.960 -0.007 0.000 0.328 252 G C -0.008 174.974 174.900 0.137 0.000 1.200 252 G CA -0.591 44.585 45.100 0.126 0.000 1.364 252 G HN 0.763 nan 8.290 nan 0.000 0.503 253 E N 0.882 121.172 120.200 0.150 0.000 2.368 253 E HA 0.046 4.392 4.350 -0.007 0.000 0.188 253 E C 1.184 177.962 176.600 0.297 0.000 1.061 253 E CA -0.107 56.413 56.400 0.200 0.000 0.933 253 E CB 0.595 30.428 29.700 0.221 0.000 1.091 253 E HN 0.498 nan 8.360 nan 0.000 0.458 254 E N 0.695 121.048 120.200 0.256 0.000 2.160 254 E HA -0.197 4.149 4.350 -0.007 0.000 0.195 254 E C 1.573 178.399 176.600 0.376 0.000 0.991 254 E CA 0.941 57.523 56.400 0.303 0.000 0.810 254 E CB 0.124 30.056 29.700 0.387 0.000 0.742 254 E HN 0.113 nan 8.360 nan 0.000 0.466 255 Q N -0.160 119.810 119.800 0.284 0.000 2.472 255 Q HA 0.027 4.363 4.340 -0.007 0.000 0.208 255 Q C 1.235 177.350 176.000 0.192 0.000 0.958 255 Q CA 0.575 56.511 55.803 0.221 0.000 0.932 255 Q CB 0.164 28.984 28.738 0.137 0.000 1.007 255 Q HN 0.265 nan 8.270 nan 0.000 0.508 256 R N -0.922 119.697 120.500 0.199 0.000 2.313 256 R HA 0.068 4.404 4.340 -0.007 0.000 0.199 256 R C -0.204 176.046 176.300 -0.083 0.000 0.958 256 R CA 0.157 56.276 56.100 0.031 0.000 1.047 256 R CB 0.338 30.606 30.300 -0.053 0.000 0.955 256 R HN 0.112 nan 8.270 nan 0.000 0.481 257 Y N 0.132 120.532 120.300 0.166 0.000 2.352 257 Y HA 0.256 4.802 4.550 -0.007 0.000 0.339 257 Y C 0.303 176.449 175.900 0.410 0.000 0.992 257 Y CA -0.755 57.495 58.100 0.250 0.000 1.100 257 Y CB 2.095 40.605 38.460 0.082 0.000 1.192 257 Y HN -0.129 nan 8.280 nan 0.000 0.458 258 T N -0.534 114.370 114.554 0.582 0.000 2.886 258 T HA 0.415 4.761 4.350 -0.007 0.000 0.292 258 T C -1.011 173.670 174.700 -0.031 0.000 1.012 258 T CA -0.814 61.442 62.100 0.260 0.000 0.982 258 T CB 0.937 69.820 68.868 0.025 0.000 1.018 258 T HN 0.757 nan 8.240 nan 0.000 0.451 259 c N 3.708 121.970 118.600 -0.563 0.000 2.330 259 c HA 0.685 5.251 4.570 -0.007 0.000 0.344 259 c C -0.491 173.178 174.090 -0.702 0.000 1.273 259 c CA -0.192 55.560 56.329 -0.961 0.000 1.879 259 c CB -1.182 40.541 42.510 -1.311 0.000 2.376 259 c HN 1.045 nan 8.230 nan 0.000 0.534 260 H N 2.810 121.716 119.070 -0.273 0.000 2.505 260 H HA 0.607 5.159 4.556 -0.007 0.000 0.338 260 H C -0.592 174.647 175.328 -0.148 0.000 1.057 260 H CA -0.390 55.570 56.048 -0.147 0.000 1.202 260 H CB 1.595 31.308 29.762 -0.082 0.000 1.466 260 H HN 0.508 nan 8.280 nan 0.000 0.499 261 V N 3.920 123.823 119.914 -0.018 0.000 2.444 261 V HA 0.323 4.439 4.120 -0.007 0.000 0.294 261 V C -0.491 175.592 176.094 -0.018 0.000 1.022 261 V CA -0.795 61.473 62.300 -0.053 0.000 0.850 261 V CB 1.507 33.284 31.823 -0.076 0.000 0.992 261 V HN 0.777 nan 8.190 nan 0.000 0.426 262 Q N 3.782 123.563 119.800 -0.031 0.000 2.340 262 Q HA 0.648 4.984 4.340 -0.007 0.000 0.268 262 Q C -1.077 174.925 176.000 0.003 0.000 1.031 262 Q CA -0.604 55.191 55.803 -0.014 0.000 0.804 262 Q CB 2.665 31.387 28.738 -0.028 0.000 1.286 262 Q HN 0.831 nan 8.270 nan 0.000 0.448 263 H N 1.132 120.149 119.070 -0.088 0.000 3.112 263 H HA 0.032 4.584 4.556 -0.007 0.000 0.347 263 H C -0.274 175.035 175.328 -0.031 0.000 1.188 263 H CA -0.190 55.805 56.048 -0.089 0.000 1.240 263 H CB 1.989 31.675 29.762 -0.126 0.000 1.920 263 H HN 0.922 nan 8.280 nan 0.000 0.535 264 E N 2.403 122.310 120.200 -0.489 0.000 2.209 264 E HA -0.105 4.241 4.350 -0.007 0.000 0.196 264 E C 1.399 178.001 176.600 0.004 0.000 0.993 264 E CA 1.345 57.609 56.400 -0.227 0.000 0.819 264 E CB -0.160 29.374 29.700 -0.278 0.000 0.745 264 E HN 0.774 nan 8.360 nan 0.000 0.477 265 G N 0.615 109.572 108.800 0.263 0.000 2.650 265 G HA2 -0.013 3.943 3.960 -0.007 0.000 0.214 265 G HA3 -0.013 3.943 3.960 -0.007 0.000 0.214 265 G C 0.685 175.704 174.900 0.199 0.000 1.136 265 G CA -0.158 45.131 45.100 0.315 0.000 0.789 265 G HN 0.078 nan 8.290 nan 0.000 0.536 266 L N 0.607 121.932 121.223 0.169 0.000 2.326 266 L HA 0.245 4.581 4.340 -0.007 0.000 0.278 266 L C -0.838 176.074 176.870 0.070 0.000 1.092 266 L CA -1.728 53.176 54.840 0.107 0.000 0.810 266 L CB 1.651 43.764 42.059 0.090 0.000 1.153 266 L HN -0.053 nan 8.230 nan 0.000 0.439 267 P HA -0.123 nan 4.420 nan 0.000 0.215 267 P C -0.622 176.699 177.300 0.034 0.000 1.163 267 P CA 1.524 64.649 63.100 0.042 0.000 0.894 267 P CB 0.236 31.959 31.700 0.039 0.000 0.791 268 K N -1.978 118.443 120.400 0.035 0.000 2.502 268 K HA 0.434 4.750 4.320 -0.007 0.000 0.257 268 K C -2.827 173.792 176.600 0.032 0.000 0.938 268 K CA -2.330 53.975 56.287 0.029 0.000 0.819 268 K CB 1.410 33.926 32.500 0.027 0.000 1.333 268 K HN -0.260 nan 8.250 nan 0.000 0.434 269 P HA -0.026 nan 4.420 nan 0.000 0.266 269 P C -0.946 176.377 177.300 0.039 0.000 1.186 269 P CA 0.228 63.348 63.100 0.033 0.000 0.767 269 P CB 0.421 32.141 31.700 0.033 0.000 0.820 270 L N 1.991 123.232 121.223 0.031 0.000 2.331 270 L HA 0.487 4.823 4.340 -0.007 0.000 0.275 270 L C 0.411 177.276 176.870 -0.007 0.000 1.022 270 L CA -0.302 54.545 54.840 0.012 0.000 0.812 270 L CB 1.602 43.658 42.059 -0.005 0.000 1.257 270 L HN 0.240 nan 8.230 nan 0.000 0.435 271 T N 3.663 118.196 114.554 -0.036 0.000 2.815 271 T HA 0.674 5.020 4.350 -0.007 0.000 0.289 271 T C -0.492 174.130 174.700 -0.130 0.000 1.000 271 T CA -0.410 61.596 62.100 -0.157 0.000 0.958 271 T CB 0.922 69.758 68.868 -0.053 0.000 0.944 271 T HN 0.188 nan 8.240 nan 0.000 0.442 272 L N 2.644 123.754 121.223 -0.188 0.000 2.323 272 L HA 0.761 5.097 4.340 -0.007 0.000 0.265 272 L C 0.291 177.153 176.870 -0.014 0.000 1.012 272 L CA -1.087 53.709 54.840 -0.073 0.000 0.820 272 L CB 1.661 43.694 42.059 -0.045 0.000 1.334 272 L HN 0.326 nan 8.230 nan 0.000 0.427 273 R N -0.410 120.151 120.500 0.101 0.000 2.837 273 R HA 0.312 4.648 4.340 -0.007 0.000 0.271 273 R C -1.665 174.822 176.300 0.312 0.000 0.993 273 R CA -0.858 55.380 56.100 0.229 0.000 0.931 273 R CB 1.943 32.339 30.300 0.159 0.000 1.206 273 R HN 0.607 nan 8.270 nan 0.000 0.474 274 W N 2.674 124.105 121.300 0.219 0.000 2.322 274 W HA 0.018 4.675 4.660 -0.005 0.000 0.328 274 W C -0.612 175.960 176.519 0.089 0.000 1.395 274 W CA 0.147 57.590 57.345 0.162 0.000 1.267 274 W CB 0.449 30.002 29.460 0.156 0.000 1.259 274 W HN 0.433 nan 8.180 nan 0.000 0.560 275 E N 7.538 127.503 120.200 -0.392 0.000 2.256 275 E HA 0.208 4.554 4.350 -0.007 0.000 0.243 275 E C -1.772 174.328 176.600 -0.833 0.000 0.925 275 E CA -1.681 54.425 56.400 -0.491 0.000 0.748 275 E CB 0.582 30.179 29.700 -0.171 0.000 1.206 275 E HN 0.250 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.368 63.100 -1.219 0.000 0.800 276 P CB 0.000 31.017 31.700 -1.138 0.000 0.726