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 3lkp_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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.685 174.900 -0.358 0.000 0.946 1 G CA 0.000 44.992 45.100 -0.180 0.000 0.502 2 S N 1.653 117.122 115.700 -0.385 0.000 2.537 2 S HA 0.700 5.167 4.470 -0.006 0.000 0.275 2 S C -0.699 173.602 174.600 -0.498 0.000 1.272 2 S CA -0.309 57.706 58.200 -0.307 0.000 1.050 2 S CB 0.750 63.862 63.200 -0.147 0.000 0.961 2 S HN 0.363 nan 8.310 nan 0.000 0.496 3 H N 0.631 119.722 119.070 0.034 0.000 2.821 3 H HA 0.633 5.185 4.556 -0.006 0.000 0.373 3 H C -0.481 174.891 175.328 0.073 0.000 1.165 3 H CA -0.642 55.439 56.048 0.055 0.000 1.154 3 H CB 1.988 31.780 29.762 0.048 0.000 1.765 3 H HN 0.678 nan 8.280 nan 0.000 0.549 4 S N 1.497 117.342 115.700 0.241 0.000 2.564 4 S HA 0.629 5.095 4.470 -0.006 0.000 0.274 4 S C -0.704 174.032 174.600 0.227 0.000 1.124 4 S CA -0.949 57.367 58.200 0.194 0.000 0.869 4 S CB 2.722 66.005 63.200 0.138 0.000 1.105 4 S HN 0.596 nan 8.310 nan 0.000 0.472 5 M N 2.147 121.882 119.600 0.224 0.000 2.465 5 M HA 0.691 5.167 4.480 -0.006 0.000 0.316 5 M C -1.367 175.029 176.300 0.160 0.000 1.121 5 M CA -0.383 55.077 55.300 0.267 0.000 0.934 5 M CB 1.538 34.349 32.600 0.352 0.000 1.692 5 M HN 0.787 nan 8.290 nan 0.000 0.444 6 R N 3.021 123.550 120.500 0.049 0.000 2.651 6 R HA 0.419 4.755 4.340 -0.006 0.000 0.278 6 R C -2.136 173.868 176.300 -0.494 0.000 1.010 6 R CA -0.593 55.346 56.100 -0.268 0.000 0.896 6 R CB 1.906 31.899 30.300 -0.511 0.000 1.211 6 R HN 0.744 nan 8.270 nan 0.000 0.456 7 Y N 1.161 121.061 120.300 -0.666 0.000 2.387 7 Y HA 0.509 5.055 4.550 -0.006 0.000 0.336 7 Y C -0.144 175.276 175.900 -0.800 0.000 1.067 7 Y CA -0.484 57.278 58.100 -0.564 0.000 1.114 7 Y CB 1.496 39.583 38.460 -0.621 0.000 1.208 7 Y HN 0.355 nan 8.280 nan 0.000 0.458 8 F N 2.823 122.791 119.950 0.030 0.000 2.477 8 F HA 0.450 4.974 4.527 -0.005 0.000 0.335 8 F C -1.120 174.788 175.800 0.179 0.000 1.130 8 F CA -1.122 56.892 58.000 0.023 0.000 0.948 8 F CB 0.928 39.937 39.000 0.015 0.000 1.154 8 F HN 0.279 nan 8.300 nan 0.000 0.439 9 Y N 0.952 121.316 120.300 0.107 0.000 2.393 9 Y HA 0.607 5.153 4.550 -0.007 0.000 0.341 9 Y C 0.065 175.864 175.900 -0.168 0.000 0.988 9 Y CA -2.011 56.007 58.100 -0.136 0.000 1.078 9 Y CB 2.149 40.576 38.460 -0.054 0.000 1.203 9 Y HN 0.390 nan 8.280 nan 0.000 0.453 10 T N 2.460 116.909 114.554 -0.176 0.000 2.840 10 T HA 0.765 5.112 4.350 -0.006 0.000 0.287 10 T C -0.743 173.847 174.700 -0.183 0.000 0.991 10 T CA -0.701 61.325 62.100 -0.125 0.000 0.964 10 T CB 1.220 70.033 68.868 -0.092 0.000 0.954 10 T HN 0.687 nan 8.240 nan 0.000 0.438 11 A N 4.084 126.882 122.820 -0.037 0.000 2.319 11 A HA 0.840 5.157 4.320 -0.006 0.000 0.310 11 A C -0.528 177.117 177.584 0.102 0.000 1.152 11 A CA -0.760 51.332 52.037 0.093 0.000 0.783 11 A CB 1.009 20.141 19.000 0.220 0.000 1.184 11 A HN 0.867 nan 8.150 nan 0.000 0.474 12 M N 3.772 123.423 119.600 0.086 0.000 2.142 12 M HA 0.414 4.890 4.480 -0.006 0.000 0.299 12 M C -0.003 176.341 176.300 0.073 0.000 0.960 12 M CA -0.354 54.982 55.300 0.060 0.000 0.920 12 M CB 1.598 34.205 32.600 0.011 0.000 1.541 12 M HN 0.845 nan 8.290 nan 0.000 0.429 13 S N 5.014 120.767 115.700 0.089 0.000 2.603 13 S HA 0.624 5.090 4.470 -0.006 0.000 0.268 13 S C -0.293 174.329 174.600 0.036 0.000 1.317 13 S CA -0.582 57.667 58.200 0.082 0.000 1.012 13 S CB 0.791 64.065 63.200 0.123 0.000 0.926 13 S HN 0.899 nan 8.310 nan 0.000 0.539 14 R N -0.651 119.868 120.500 0.032 0.000 2.924 14 R HA 0.341 4.678 4.340 -0.006 0.000 0.233 14 R C -3.480 172.828 176.300 0.014 0.000 1.685 14 R CA -1.419 54.685 56.100 0.008 0.000 1.462 14 R CB -0.266 30.035 30.300 0.002 0.000 1.542 14 R HN 0.344 nan 8.270 nan 0.000 0.667 15 P HA 0.038 nan 4.420 nan 0.000 0.262 15 P C 0.958 178.265 177.300 0.012 0.000 1.182 15 P CA 1.707 64.820 63.100 0.022 0.000 0.761 15 P CB 0.956 32.673 31.700 0.028 0.000 0.795 16 G N 3.213 112.021 108.800 0.013 0.000 2.225 16 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.254 16 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.254 16 G C 0.587 175.490 174.900 0.005 0.000 0.988 16 G CA -0.281 44.824 45.100 0.008 0.000 0.625 16 G HN 0.573 nan 8.290 nan 0.000 0.527 17 R N 0.268 120.771 120.500 0.006 0.000 2.727 17 R HA 0.504 4.841 4.340 -0.006 0.000 0.410 17 R C 1.035 177.340 176.300 0.008 0.000 1.101 17 R CA 0.351 56.453 56.100 0.004 0.000 1.045 17 R CB 0.614 30.913 30.300 -0.002 0.000 1.380 17 R HN 1.479 nan 8.270 nan 0.000 0.587 18 G N 1.069 109.876 108.800 0.013 0.000 2.660 18 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.215 18 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.215 18 G C -0.711 174.205 174.900 0.027 0.000 1.345 18 G CA -0.842 44.269 45.100 0.017 0.000 0.877 18 G HN 0.153 nan 8.290 nan 0.000 0.549 19 E N 0.853 121.073 120.200 0.033 0.000 2.349 19 E HA 0.456 4.803 4.350 -0.006 0.000 0.262 19 E C -2.056 174.580 176.600 0.059 0.000 1.088 19 E CA -1.402 55.026 56.400 0.046 0.000 0.899 19 E CB 0.408 30.137 29.700 0.048 0.000 1.044 19 E HN 0.251 nan 8.360 nan 0.000 0.420 20 P HA 0.027 nan 4.420 nan 0.000 0.265 20 P C -0.187 177.181 177.300 0.114 0.000 1.193 20 P CA 0.272 63.430 63.100 0.097 0.000 0.765 20 P CB 0.436 32.213 31.700 0.128 0.000 0.823 21 R N 3.357 123.912 120.500 0.092 0.000 2.438 21 R HA 0.341 4.678 4.340 -0.006 0.000 0.287 21 R C -1.060 175.331 176.300 0.152 0.000 1.077 21 R CA -0.285 55.870 56.100 0.091 0.000 1.034 21 R CB 0.055 30.370 30.300 0.024 0.000 0.993 21 R HN 0.371 nan 8.270 nan 0.000 0.459 22 F N 6.060 126.030 119.950 0.033 0.000 2.467 22 F HA 0.509 5.033 4.527 -0.005 0.000 0.336 22 F C -1.105 174.706 175.800 0.017 0.000 1.123 22 F CA -0.767 57.246 58.000 0.021 0.000 0.964 22 F CB 0.943 39.985 39.000 0.070 0.000 1.136 22 F HN 0.337 nan 8.300 nan 0.000 0.447 23 I N 5.192 125.276 120.570 -0.810 0.000 2.569 23 I HA 0.748 4.914 4.170 -0.006 0.000 0.296 23 I C -0.777 174.758 176.117 -0.969 0.000 1.028 23 I CA -1.082 59.837 61.300 -0.635 0.000 1.082 23 I CB 2.037 39.837 38.000 -0.332 0.000 1.264 23 I HN 0.751 nan 8.210 nan 0.000 0.429 24 A N 5.343 127.790 122.820 -0.622 0.000 2.393 24 A HA 0.846 5.163 4.320 -0.006 0.000 0.306 24 A C -0.918 176.560 177.584 -0.178 0.000 1.050 24 A CA -0.563 51.217 52.037 -0.429 0.000 0.724 24 A CB 1.743 20.180 19.000 -0.939 0.000 1.248 24 A HN 0.580 nan 8.150 nan 0.000 0.424 25 V N -0.427 119.529 119.914 0.070 0.000 2.914 25 V HA 1.010 5.127 4.120 -0.006 0.000 0.314 25 V C 0.097 176.256 176.094 0.107 0.000 1.084 25 V CA -0.151 62.180 62.300 0.052 0.000 0.963 25 V CB 1.580 33.450 31.823 0.079 0.000 1.025 25 V HN 1.530 nan 8.190 nan 0.000 0.432 26 G N 1.503 110.135 108.800 -0.281 0.000 2.495 26 G HA2 0.717 4.674 3.960 -0.006 0.000 0.318 26 G HA3 0.717 4.674 3.960 -0.006 0.000 0.318 26 G C -1.962 172.592 174.900 -0.576 0.000 1.257 26 G CA -0.688 43.962 45.100 -0.750 0.000 0.962 26 G HN 0.726 nan 8.290 nan 0.000 0.483 27 Y N 0.346 120.604 120.300 -0.071 0.000 2.477 27 Y HA 0.493 5.040 4.550 -0.006 0.000 0.347 27 Y C -0.168 176.043 175.900 0.519 0.000 0.981 27 Y CA -0.904 57.401 58.100 0.342 0.000 1.033 27 Y CB 3.023 41.685 38.460 0.337 0.000 1.245 27 Y HN 0.358 nan 8.280 nan 0.000 0.455 28 V N 4.518 124.849 119.914 0.695 0.000 2.357 28 V HA 0.254 4.371 4.120 -0.006 0.000 0.284 28 V C -0.228 176.140 176.094 0.456 0.000 1.018 28 V CA -0.649 61.924 62.300 0.454 0.000 0.841 28 V CB 0.652 32.634 31.823 0.266 0.000 0.991 28 V HN 0.989 nan 8.190 nan 0.000 0.437 29 D N 3.385 124.012 120.400 0.379 0.000 3.608 29 D HA -0.234 4.402 4.640 -0.006 0.000 0.152 29 D C 0.516 177.045 176.300 0.382 0.000 0.971 29 D CA 1.646 55.842 54.000 0.327 0.000 1.072 29 D CB -0.309 40.700 40.800 0.348 0.000 0.507 29 D HN 0.679 nan 8.370 nan 0.000 0.520 30 D N 0.755 121.393 120.400 0.397 0.000 2.336 30 D HA 0.105 4.742 4.640 -0.006 0.000 0.228 30 D C -0.175 176.569 176.300 0.740 0.000 1.120 30 D CA 0.502 54.806 54.000 0.507 0.000 0.839 30 D CB 0.072 41.055 40.800 0.305 0.000 0.932 30 D HN 0.061 nan 8.370 nan 0.000 0.509 31 T N 1.097 116.063 114.554 0.685 0.000 2.788 31 T HA 0.145 4.492 4.350 -0.006 0.000 0.296 31 T C 0.097 174.942 174.700 0.243 0.000 1.009 31 T CA -0.520 61.870 62.100 0.483 0.000 0.949 31 T CB 2.263 71.426 68.868 0.492 0.000 0.946 31 T HN -0.030 nan 8.240 nan 0.000 0.453 32 Q N 2.565 122.224 119.800 -0.235 0.000 2.352 32 Q HA 0.285 4.622 4.340 -0.006 0.000 0.260 32 Q C -0.128 175.745 176.000 -0.212 0.000 0.976 32 Q CA -0.085 55.290 55.803 -0.714 0.000 0.881 32 Q CB 0.376 28.589 28.738 -0.875 0.000 1.235 32 Q HN 0.850 nan 8.270 nan 0.000 0.419 33 F N 1.915 121.677 119.950 -0.313 0.000 2.834 33 F HA 0.317 4.841 4.527 -0.005 0.000 0.332 33 F C -0.496 175.200 175.800 -0.174 0.000 1.056 33 F CA -0.483 57.312 58.000 -0.342 0.000 1.178 33 F CB 0.505 39.196 39.000 -0.515 0.000 1.037 33 F HN 0.179 nan 8.300 nan 0.000 0.580 34 V N 0.430 120.022 119.914 -0.536 0.000 3.147 34 V HA 0.821 4.937 4.120 -0.006 0.000 0.306 34 V C -0.971 175.038 176.094 -0.142 0.000 1.209 34 V CA -1.276 60.924 62.300 -0.167 0.000 1.023 34 V CB 1.918 33.747 31.823 0.010 0.000 1.059 34 V HN 0.537 nan 8.190 nan 0.000 0.435 35 R N 1.932 122.432 120.500 0.000 0.000 2.707 35 R HA 0.859 5.195 4.340 -0.006 0.000 0.272 35 R C -2.125 174.213 176.300 0.064 0.000 1.011 35 R CA -0.677 55.402 56.100 -0.036 0.000 0.893 35 R CB 2.300 32.549 30.300 -0.084 0.000 1.233 35 R HN 0.900 nan 8.270 nan 0.000 0.464 36 F N 1.457 121.277 119.950 -0.218 0.000 2.574 36 F HA 0.453 4.976 4.527 -0.006 0.000 0.313 36 F C -1.746 173.953 175.800 -0.168 0.000 1.130 36 F CA -0.590 57.317 58.000 -0.155 0.000 0.936 36 F CB 2.425 41.279 39.000 -0.245 0.000 1.219 36 F HN 0.711 nan 8.300 nan 0.000 0.445 37 D N 2.842 122.795 120.400 -0.745 0.000 2.575 37 D HA 0.176 4.813 4.640 -0.006 0.000 0.250 37 D C 0.444 176.406 176.300 -0.564 0.000 1.279 37 D CA -0.039 53.682 54.000 -0.465 0.000 0.925 37 D CB 2.039 42.671 40.800 -0.281 0.000 1.261 37 D HN 0.526 nan 8.370 nan 0.000 0.567 38 S N 2.342 117.893 115.700 -0.248 0.000 2.500 38 S HA -0.137 4.329 4.470 -0.006 0.000 0.239 38 S C 1.008 175.556 174.600 -0.086 0.000 0.989 38 S CA 0.698 58.851 58.200 -0.079 0.000 0.951 38 S CB 0.123 63.454 63.200 0.219 0.000 0.759 38 S HN 0.355 nan 8.310 nan 0.000 0.523 39 D N 1.912 122.248 120.400 -0.108 0.000 2.348 39 D HA 0.383 5.020 4.640 -0.006 0.000 0.211 39 D C 0.843 177.082 176.300 -0.102 0.000 0.998 39 D CA 0.468 54.420 54.000 -0.080 0.000 0.873 39 D CB 0.010 40.772 40.800 -0.063 0.000 0.925 39 D HN 0.603 nan 8.370 nan 0.000 0.524 40 A N 0.380 123.105 122.820 -0.158 0.000 2.483 40 A HA 0.414 4.731 4.320 -0.006 0.000 0.238 40 A C 1.720 179.242 177.584 -0.102 0.000 1.070 40 A CA 0.424 52.375 52.037 -0.143 0.000 0.770 40 A CB 0.487 19.370 19.000 -0.195 0.000 1.008 40 A HN 0.152 nan 8.150 nan 0.000 0.497 41 A N 1.901 124.675 122.820 -0.077 0.000 1.903 41 A HA -0.021 4.295 4.320 -0.006 0.000 0.219 41 A C 1.284 178.840 177.584 -0.048 0.000 1.191 41 A CA 2.202 54.207 52.037 -0.054 0.000 0.638 41 A CB -0.406 18.567 19.000 -0.046 0.000 0.823 41 A HN 0.931 nan 8.150 nan 0.000 0.451 42 S N 0.569 116.234 115.700 -0.058 0.000 2.653 42 S HA 0.476 4.942 4.470 -0.006 0.000 0.272 42 S C -2.931 171.630 174.600 -0.065 0.000 1.221 42 S CA -0.958 57.218 58.200 -0.041 0.000 1.149 42 S CB 1.342 64.528 63.200 -0.024 0.000 1.029 42 S HN 0.141 nan 8.310 nan 0.000 0.481 43 P HA 0.204 nan 4.420 nan 0.000 0.264 43 P C -0.293 177.000 177.300 -0.011 0.000 1.229 43 P CA 0.017 62.995 63.100 -0.204 0.000 0.780 43 P CB 0.177 31.772 31.700 -0.175 0.000 0.808 44 R N 0.413 120.893 120.500 -0.033 0.000 2.710 44 R HA 0.570 4.907 4.340 -0.006 0.000 0.270 44 R C -1.191 175.314 176.300 0.341 0.000 1.021 44 R CA -0.877 55.379 56.100 0.259 0.000 0.889 44 R CB 0.208 30.600 30.300 0.154 0.000 1.243 44 R HN 0.058 nan 8.270 nan 0.000 0.464 45 T N 1.756 116.649 114.554 0.565 0.000 2.888 45 T HA 0.146 4.493 4.350 -0.006 0.000 0.301 45 T C -0.468 174.440 174.700 0.346 0.000 1.001 45 T CA -0.010 62.445 62.100 0.592 0.000 1.147 45 T CB 0.482 69.797 68.868 0.745 0.000 0.931 45 T HN 0.426 nan 8.240 nan 0.000 0.541 46 E N 3.574 123.899 120.200 0.208 0.000 2.266 46 E HA 0.355 4.702 4.350 -0.006 0.000 0.268 46 E C -2.536 174.052 176.600 -0.020 0.000 0.879 46 E CA -2.505 53.855 56.400 -0.067 0.000 0.762 46 E CB 1.893 31.540 29.700 -0.089 0.000 1.199 46 E HN 0.345 nan 8.360 nan 0.000 0.422 47 P HA 0.161 nan 4.420 nan 0.000 0.275 47 P C -0.249 177.006 177.300 -0.075 0.000 1.227 47 P CA -0.343 62.748 63.100 -0.016 0.000 0.781 47 P CB 0.979 32.597 31.700 -0.136 0.000 0.906 48 R N 0.739 121.188 120.500 -0.086 0.000 2.549 48 R HA 0.504 4.840 4.340 -0.006 0.000 0.344 48 R C 0.048 176.233 176.300 -0.191 0.000 0.979 48 R CA -0.248 55.768 56.100 -0.140 0.000 1.140 48 R CB 0.701 30.909 30.300 -0.153 0.000 1.377 48 R HN 0.547 nan 8.270 nan 0.000 0.541 49 A N 0.884 123.527 122.820 -0.295 0.000 2.486 49 A HA 0.614 4.931 4.320 -0.006 0.000 0.300 49 A C -2.268 175.019 177.584 -0.494 0.000 1.048 49 A CA -1.255 50.507 52.037 -0.458 0.000 0.696 49 A CB 1.977 20.495 19.000 -0.804 0.000 1.278 49 A HN -0.200 nan 8.150 nan 0.000 0.405 50 P HA -0.159 nan 4.420 nan 0.000 0.216 50 P C 1.445 178.702 177.300 -0.072 0.000 1.153 50 P CA 1.877 64.899 63.100 -0.130 0.000 0.858 50 P CB -0.097 31.595 31.700 -0.013 0.000 0.789 51 W N -1.136 120.186 121.300 0.037 0.000 2.611 51 W HA 0.018 4.675 4.660 -0.006 0.000 0.251 51 W C 1.279 177.827 176.519 0.049 0.000 1.265 51 W CA -0.012 57.352 57.345 0.032 0.000 1.295 51 W CB -1.340 28.123 29.460 0.005 0.000 1.129 51 W HN -0.072 nan 8.180 nan 0.000 0.630 52 I N 1.873 122.309 120.570 -0.225 0.000 2.876 52 I HA -0.099 4.068 4.170 -0.006 0.000 0.264 52 I C 2.185 178.433 176.117 0.219 0.000 1.204 52 I CA 1.203 62.485 61.300 -0.030 0.000 1.485 52 I CB -0.279 37.620 38.000 -0.167 0.000 1.103 52 I HN -0.135 nan 8.210 nan 0.000 0.446 53 E N 0.276 120.576 120.200 0.166 0.000 2.209 53 E HA -0.294 4.053 4.350 -0.006 0.000 0.196 53 E C 1.853 178.608 176.600 0.258 0.000 0.993 53 E CA 1.254 57.788 56.400 0.223 0.000 0.819 53 E CB -0.217 29.525 29.700 0.070 0.000 0.745 53 E HN 0.697 nan 8.360 nan 0.000 0.477 54 Q N 0.917 120.838 119.800 0.201 0.000 2.488 54 Q HA -0.037 4.299 4.340 -0.006 0.000 0.211 54 Q C 0.067 176.173 176.000 0.177 0.000 0.967 54 Q CA 0.506 56.411 55.803 0.170 0.000 0.926 54 Q CB 0.086 28.908 28.738 0.139 0.000 0.992 54 Q HN 0.051 nan 8.270 nan 0.000 0.506 55 E N 1.812 122.120 120.200 0.179 0.000 2.392 55 E HA 0.203 4.550 4.350 -0.006 0.000 0.264 55 E C 0.213 176.965 176.600 0.252 0.000 1.024 55 E CA 0.398 56.820 56.400 0.037 0.000 0.903 55 E CB 0.851 30.202 29.700 -0.581 0.000 0.963 55 E HN 0.362 nan 8.360 nan 0.000 0.432 56 G N 2.431 111.353 108.800 0.204 0.000 2.616 56 G HA2 0.194 4.150 3.960 -0.006 0.000 0.268 56 G HA3 0.194 4.150 3.960 -0.006 0.000 0.268 56 G C -1.668 173.456 174.900 0.373 0.000 1.213 56 G CA -1.004 44.258 45.100 0.271 0.000 0.926 56 G HN 0.293 nan 8.290 nan 0.000 0.523 57 P HA -0.072 nan 4.420 nan 0.000 0.220 57 P C 1.754 179.223 177.300 0.283 0.000 1.148 57 P CA 1.199 64.517 63.100 0.363 0.000 0.803 57 P CB 0.205 32.041 31.700 0.226 0.000 0.782 58 E N -0.761 119.561 120.200 0.204 0.000 2.150 58 E HA -0.236 4.110 4.350 -0.006 0.000 0.193 58 E C 1.973 178.634 176.600 0.102 0.000 0.985 58 E CA 1.121 57.605 56.400 0.139 0.000 0.814 58 E CB -1.479 28.292 29.700 0.119 0.000 0.752 58 E HN 0.303 nan 8.360 nan 0.000 0.466 59 Y N 0.955 121.228 120.300 -0.044 0.000 2.097 59 Y HA -0.241 4.305 4.550 -0.006 0.000 0.282 59 Y C 2.030 177.749 175.900 -0.301 0.000 1.152 59 Y CA 2.260 60.212 58.100 -0.247 0.000 1.136 59 Y CB -0.624 37.602 38.460 -0.391 0.000 0.975 59 Y HN -0.027 nan 8.280 nan 0.000 0.498 60 W N 0.701 122.148 121.300 0.245 0.000 2.338 60 W HA -0.191 4.465 4.660 -0.006 0.000 0.304 60 W C 2.343 178.879 176.519 0.028 0.000 1.212 60 W CA 1.489 58.918 57.345 0.141 0.000 1.264 60 W CB -0.750 28.828 29.460 0.196 0.000 1.142 60 W HN 0.246 nan 8.180 nan 0.000 0.512 61 D N 0.270 120.789 120.400 0.199 0.000 2.117 61 D HA -0.219 4.417 4.640 -0.006 0.000 0.197 61 D C 2.143 178.426 176.300 -0.027 0.000 0.987 61 D CA 1.516 55.574 54.000 0.098 0.000 0.829 61 D CB -0.085 40.767 40.800 0.086 0.000 0.961 61 D HN -0.141 nan 8.370 nan 0.000 0.460 62 R N 0.565 120.997 120.500 -0.115 0.000 2.081 62 R HA -0.030 4.306 4.340 -0.006 0.000 0.235 62 R C 2.077 178.166 176.300 -0.353 0.000 1.131 62 R CA 1.612 57.580 56.100 -0.221 0.000 0.960 62 R CB -0.592 29.554 30.300 -0.257 0.000 0.856 62 R HN 0.241 nan 8.270 nan 0.000 0.436 63 N N -0.814 117.621 118.700 -0.441 0.000 2.058 63 N HA -0.142 4.595 4.740 -0.006 0.000 0.191 63 N C 1.477 176.720 175.510 -0.445 0.000 1.037 63 N CA 2.154 54.865 53.050 -0.565 0.000 0.848 63 N CB -0.259 38.000 38.487 -0.381 0.000 1.021 63 N HN 0.301 nan 8.380 nan 0.000 0.422 64 T N 1.183 115.684 114.554 -0.088 0.000 2.720 64 T HA -0.197 4.150 4.350 -0.006 0.000 0.268 64 T C 1.948 176.574 174.700 -0.123 0.000 1.037 64 T CA 1.384 63.503 62.100 0.032 0.000 1.144 64 T CB -0.290 68.699 68.868 0.202 0.000 0.864 64 T HN 0.255 nan 8.240 nan 0.000 0.444 65 Q N 0.929 120.643 119.800 -0.142 0.000 2.096 65 Q HA -0.040 4.296 4.340 -0.006 0.000 0.204 65 Q C 2.054 177.899 176.000 -0.257 0.000 0.982 65 Q CA 1.553 57.262 55.803 -0.157 0.000 0.850 65 Q CB -0.688 27.974 28.738 -0.127 0.000 0.901 65 Q HN 0.594 nan 8.270 nan 0.000 0.422 66 I N -0.447 119.889 120.570 -0.391 0.000 2.142 66 I HA -0.251 3.915 4.170 -0.006 0.000 0.240 66 I C 1.615 177.453 176.117 -0.465 0.000 1.078 66 I CA 1.091 62.107 61.300 -0.474 0.000 1.343 66 I CB -0.302 37.306 38.000 -0.654 0.000 1.046 66 I HN 0.187 nan 8.210 nan 0.000 0.405 67 F N 1.127 120.774 119.950 -0.505 0.000 2.234 67 F HA -0.123 4.401 4.527 -0.005 0.000 0.299 67 F C 2.416 177.691 175.800 -0.874 0.000 1.087 67 F CA 1.056 58.556 58.000 -0.833 0.000 1.340 67 F CB -0.893 37.304 39.000 -1.338 0.000 1.031 67 F HN -0.065 nan 8.300 nan 0.000 0.500 68 K N -0.365 119.779 120.400 -0.427 0.000 2.057 68 K HA -0.123 4.193 4.320 -0.006 0.000 0.207 68 K C 2.025 178.519 176.600 -0.176 0.000 1.049 68 K CA 1.881 58.069 56.287 -0.164 0.000 0.931 68 K CB -0.532 31.955 32.500 -0.023 0.000 0.714 68 K HN 0.141 nan 8.250 nan 0.000 0.440 69 T N 1.455 115.886 114.554 -0.204 0.000 2.720 69 T HA -0.112 4.234 4.350 -0.006 0.000 0.268 69 T C 1.492 176.051 174.700 -0.234 0.000 1.037 69 T CA 1.464 63.453 62.100 -0.184 0.000 1.144 69 T CB -0.295 68.469 68.868 -0.173 0.000 0.864 69 T HN 0.201 nan 8.240 nan 0.000 0.444 70 N N 0.874 119.370 118.700 -0.340 0.000 2.166 70 N HA -0.071 4.666 4.740 -0.006 0.000 0.186 70 N C 2.061 177.214 175.510 -0.595 0.000 1.019 70 N CA 1.279 54.065 53.050 -0.439 0.000 0.856 70 N CB -0.934 37.175 38.487 -0.630 0.000 0.993 70 N HN 0.364 nan 8.380 nan 0.000 0.426 71 T N 1.723 115.859 114.554 -0.696 0.000 2.665 71 T HA -0.135 4.211 4.350 -0.006 0.000 0.268 71 T C 1.767 176.412 174.700 -0.092 0.000 1.035 71 T CA 1.170 63.070 62.100 -0.334 0.000 1.151 71 T CB -0.126 68.738 68.868 -0.007 0.000 0.862 71 T HN 0.242 nan 8.240 nan 0.000 0.438 72 Q N 0.764 120.505 119.800 -0.098 0.000 2.046 72 Q HA -0.074 4.263 4.340 -0.006 0.000 0.200 72 Q C 2.889 178.852 176.000 -0.062 0.000 0.975 72 Q CA 1.959 57.731 55.803 -0.052 0.000 0.836 72 Q CB -1.333 27.373 28.738 -0.054 0.000 0.896 72 Q HN 0.792 nan 8.270 nan 0.000 0.428 73 T N -2.036 112.448 114.554 -0.118 0.000 2.746 73 T HA -0.166 4.181 4.350 -0.006 0.000 0.267 73 T C 1.887 176.477 174.700 -0.182 0.000 1.039 73 T CA 1.145 63.147 62.100 -0.163 0.000 1.142 73 T CB -0.706 68.019 68.868 -0.238 0.000 0.866 73 T HN 0.183 nan 8.240 nan 0.000 0.444 74 Y N 1.939 122.217 120.300 -0.035 0.000 2.274 74 Y HA 0.039 4.586 4.550 -0.005 0.000 0.290 74 Y C 2.980 178.914 175.900 0.057 0.000 1.145 74 Y CA 1.059 59.195 58.100 0.059 0.000 1.203 74 Y CB -0.248 38.304 38.460 0.154 0.000 0.984 74 Y HN 0.143 nan 8.280 nan 0.000 0.533 75 R N -0.095 120.490 120.500 0.143 0.000 2.096 75 R HA -0.145 4.191 4.340 -0.006 0.000 0.235 75 R C 2.008 178.332 176.300 0.040 0.000 1.127 75 R CA 1.386 57.545 56.100 0.098 0.000 0.968 75 R CB -0.201 30.142 30.300 0.072 0.000 0.861 75 R HN 0.375 nan 8.270 nan 0.000 0.440 76 E N 0.360 120.558 120.200 -0.004 0.000 2.072 76 E HA -0.087 4.259 4.350 -0.006 0.000 0.191 76 E C 2.085 178.643 176.600 -0.070 0.000 0.985 76 E CA 1.058 57.434 56.400 -0.040 0.000 0.801 76 E CB -0.030 29.639 29.700 -0.052 0.000 0.750 76 E HN 0.193 nan 8.360 nan 0.000 0.452 77 S N 1.360 117.018 115.700 -0.071 0.000 2.370 77 S HA -0.116 4.351 4.470 -0.006 0.000 0.226 77 S C 2.178 176.715 174.600 -0.104 0.000 1.033 77 S CA 0.768 58.907 58.200 -0.101 0.000 1.011 77 S CB -0.253 62.889 63.200 -0.096 0.000 0.852 77 S HN 0.171 nan 8.310 nan 0.000 0.457 78 L N 0.931 122.163 121.223 0.014 0.000 2.012 78 L HA -0.147 4.190 4.340 -0.006 0.000 0.210 78 L C 2.704 179.546 176.870 -0.047 0.000 1.073 78 L CA 1.382 56.248 54.840 0.043 0.000 0.748 78 L CB -0.415 41.729 42.059 0.141 0.000 0.891 78 L HN 0.229 nan 8.230 nan 0.000 0.431 79 R N -0.381 120.084 120.500 -0.058 0.000 2.096 79 R HA -0.134 4.202 4.340 -0.006 0.000 0.235 79 R C 2.100 178.277 176.300 -0.204 0.000 1.127 79 R CA 1.419 57.466 56.100 -0.088 0.000 0.968 79 R CB -0.419 29.847 30.300 -0.057 0.000 0.861 79 R HN 0.405 nan 8.270 nan 0.000 0.440 80 N N 0.577 119.094 118.700 -0.306 0.000 2.106 80 N HA -0.113 4.624 4.740 -0.006 0.000 0.188 80 N C 1.649 176.539 175.510 -1.034 0.000 1.029 80 N CA 1.085 53.774 53.050 -0.602 0.000 0.848 80 N CB -0.219 37.941 38.487 -0.546 0.000 1.007 80 N HN 0.047 nan 8.380 nan 0.000 0.423 81 L N 1.168 121.920 121.223 -0.785 0.000 2.093 81 L HA 0.012 4.349 4.340 -0.006 0.000 0.208 81 L C 2.391 179.039 176.870 -0.370 0.000 1.085 81 L CA 1.095 55.496 54.840 -0.731 0.000 0.755 81 L CB -0.517 41.012 42.059 -0.883 0.000 0.904 81 L HN 0.134 nan 8.230 nan 0.000 0.435 82 R N -0.475 119.875 120.500 -0.250 0.000 2.091 82 R HA -0.164 4.173 4.340 -0.006 0.000 0.238 82 R C 2.184 178.445 176.300 -0.064 0.000 1.136 82 R CA 1.475 57.510 56.100 -0.108 0.000 0.959 82 R CB -0.583 29.677 30.300 -0.066 0.000 0.856 82 R HN 0.462 nan 8.270 nan 0.000 0.437 83 G N -0.563 108.148 108.800 -0.148 0.000 2.408 83 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.217 83 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.217 83 G C 0.896 175.799 174.900 0.004 0.000 1.150 83 G CA 0.434 45.486 45.100 -0.079 0.000 0.776 83 G HN 0.306 nan 8.290 nan 0.000 0.542 84 Y N -0.531 119.676 120.300 -0.156 0.000 2.352 84 Y HA 0.065 4.611 4.550 -0.006 0.000 0.292 84 Y C 1.654 177.321 175.900 -0.387 0.000 1.136 84 Y CA -0.271 57.647 58.100 -0.303 0.000 1.227 84 Y CB -0.493 37.692 38.460 -0.458 0.000 0.991 84 Y HN 0.309 nan 8.280 nan 0.000 0.545 85 Y N -0.197 120.155 120.300 0.087 0.000 2.524 85 Y HA 0.153 4.702 4.550 -0.003 0.000 0.266 85 Y C 0.306 176.234 175.900 0.048 0.000 1.180 85 Y CA -0.756 57.386 58.100 0.070 0.000 1.244 85 Y CB -0.868 37.643 38.460 0.084 0.000 1.125 85 Y HN 0.141 nan 8.280 nan 0.000 0.524 86 N N 0.284 119.061 118.700 0.128 0.000 2.721 86 N HA -0.251 4.486 4.740 -0.006 0.000 0.249 86 N C -0.569 174.999 175.510 0.096 0.000 1.072 86 N CA 0.425 53.529 53.050 0.090 0.000 0.710 86 N CB -1.077 37.456 38.487 0.076 0.000 0.993 86 N HN 0.494 nan 8.380 nan 0.000 0.547 87 Q N 0.376 120.235 119.800 0.099 0.000 2.260 87 Q HA 0.423 4.759 4.340 -0.006 0.000 0.242 87 Q C 0.456 176.507 176.000 0.084 0.000 0.932 87 Q CA -0.576 55.285 55.803 0.096 0.000 0.891 87 Q CB 1.124 29.895 28.738 0.054 0.000 1.222 87 Q HN 0.402 nan 8.270 nan 0.000 0.453 88 S N 0.703 116.464 115.700 0.101 0.000 2.593 88 S HA 0.034 4.501 4.470 -0.006 0.000 0.269 88 S C 0.497 175.156 174.600 0.098 0.000 1.334 88 S CA -0.403 57.847 58.200 0.084 0.000 1.015 88 S CB 0.815 64.059 63.200 0.073 0.000 0.912 88 S HN 0.683 nan 8.310 nan 0.000 0.541 89 E N 0.988 121.230 120.200 0.070 0.000 2.516 89 E HA 0.012 4.358 4.350 -0.006 0.000 0.199 89 E C 1.848 178.491 176.600 0.072 0.000 1.069 89 E CA 0.589 57.031 56.400 0.070 0.000 0.876 89 E CB -0.263 29.464 29.700 0.045 0.000 0.843 89 E HN 0.786 nan 8.360 nan 0.000 0.530 90 A N 1.090 123.950 122.820 0.068 0.000 2.021 90 A HA 0.121 4.438 4.320 -0.006 0.000 0.216 90 A C 1.408 179.009 177.584 0.029 0.000 1.163 90 A CA 0.771 52.834 52.037 0.044 0.000 0.676 90 A CB -0.033 18.986 19.000 0.032 0.000 0.818 90 A HN 0.229 nan 8.150 nan 0.000 0.453 91 G N -0.624 108.206 108.800 0.049 0.000 2.451 91 G HA2 0.468 4.425 3.960 -0.006 0.000 0.303 91 G HA3 0.468 4.425 3.960 -0.006 0.000 0.303 91 G C -0.407 174.393 174.900 -0.167 0.000 1.166 91 G CA -0.151 44.902 45.100 -0.079 0.000 0.884 91 G HN 0.171 nan 8.290 nan 0.000 0.514 92 S N 0.543 116.064 115.700 -0.298 0.000 2.499 92 S HA 0.476 4.943 4.470 -0.006 0.000 0.279 92 S C -0.499 173.783 174.600 -0.529 0.000 1.219 92 S CA -0.535 57.514 58.200 -0.252 0.000 1.062 92 S CB 0.713 63.826 63.200 -0.146 0.000 0.978 92 S HN 0.567 nan 8.310 nan 0.000 0.489 93 H N 1.149 120.197 119.070 -0.037 0.000 2.797 93 H HA 0.565 5.118 4.556 -0.004 0.000 0.372 93 H C -0.767 174.518 175.328 -0.070 0.000 1.168 93 H CA -0.697 55.282 56.048 -0.114 0.000 1.163 93 H CB 1.543 31.267 29.762 -0.064 0.000 1.778 93 H HN 0.413 nan 8.280 nan 0.000 0.551 94 I N 2.662 123.209 120.570 -0.038 0.000 2.466 94 I HA 0.271 4.437 4.170 -0.006 0.000 0.289 94 I C -0.307 175.863 176.117 0.089 0.000 1.026 94 I CA -0.477 60.832 61.300 0.015 0.000 1.078 94 I CB 2.013 39.990 38.000 -0.037 0.000 1.249 94 I HN 0.224 nan 8.210 nan 0.000 0.429 95 I N 5.914 126.603 120.570 0.198 0.000 2.392 95 I HA 0.352 4.519 4.170 -0.006 0.000 0.295 95 I C -0.336 175.884 176.117 0.172 0.000 0.985 95 I CA -0.364 61.089 61.300 0.254 0.000 1.221 95 I CB 1.536 39.753 38.000 0.361 0.000 1.366 95 I HN 0.521 nan 8.210 nan 0.000 0.467 96 Q N 5.365 125.277 119.800 0.187 0.000 2.377 96 Q HA 0.658 4.995 4.340 -0.006 0.000 0.271 96 Q C -0.898 175.247 176.000 0.242 0.000 1.077 96 Q CA -0.946 54.960 55.803 0.171 0.000 0.820 96 Q CB 3.196 32.020 28.738 0.144 0.000 1.347 96 Q HN 0.453 nan 8.270 nan 0.000 0.444 97 R N 2.203 122.846 120.500 0.238 0.000 2.621 97 R HA 0.633 4.970 4.340 -0.006 0.000 0.284 97 R C -1.581 174.794 176.300 0.125 0.000 0.998 97 R CA -0.443 55.811 56.100 0.256 0.000 0.895 97 R CB 1.344 31.855 30.300 0.351 0.000 1.195 97 R HN 0.745 nan 8.270 nan 0.000 0.450 98 M N 3.093 122.759 119.600 0.110 0.000 2.326 98 M HA 0.511 4.988 4.480 -0.006 0.000 0.292 98 M C -1.716 174.588 176.300 0.007 0.000 1.081 98 M CA -0.947 54.274 55.300 -0.132 0.000 0.919 98 M CB 2.061 34.559 32.600 -0.170 0.000 1.634 98 M HN 0.629 nan 8.290 nan 0.000 0.451 99 Y N 0.115 120.331 120.300 -0.140 0.000 2.625 99 Y HA 1.006 5.553 4.550 -0.006 0.000 0.338 99 Y C -0.486 175.478 175.900 0.107 0.000 1.123 99 Y CA -0.287 57.839 58.100 0.042 0.000 1.046 99 Y CB 1.462 39.967 38.460 0.074 0.000 1.299 99 Y HN 1.200 nan 8.280 nan 0.000 0.464 100 G N -0.524 108.520 108.800 0.407 0.000 2.343 100 G HA2 0.432 4.388 3.960 -0.006 0.000 0.289 100 G HA3 0.432 4.388 3.960 -0.006 0.000 0.289 100 G C -1.716 173.387 174.900 0.339 0.000 1.295 100 G CA -0.485 44.824 45.100 0.348 0.000 0.869 100 G HN 1.597 nan 8.290 nan 0.000 0.522 101 c N -0.654 118.105 118.600 0.266 0.000 2.712 101 c HA 0.876 5.443 4.570 -0.006 0.000 0.308 101 c C -1.230 172.979 174.090 0.198 0.000 1.201 101 c CA -1.327 55.129 56.329 0.212 0.000 1.554 101 c CB 1.634 44.219 42.510 0.125 0.000 2.117 101 c HN 0.695 nan 8.230 nan 0.000 0.480 102 D N 2.039 122.547 120.400 0.181 0.000 2.278 102 D HA 0.630 5.266 4.640 -0.006 0.000 0.245 102 D C -0.487 175.871 176.300 0.097 0.000 1.052 102 D CA -0.028 54.061 54.000 0.147 0.000 0.834 102 D CB 1.824 42.722 40.800 0.163 0.000 1.194 102 D HN 0.581 nan 8.370 nan 0.000 0.481 103 L N 1.216 122.495 121.223 0.094 0.000 2.325 103 L HA 0.571 4.908 4.340 -0.006 0.000 0.278 103 L C 1.240 178.136 176.870 0.044 0.000 1.023 103 L CA -0.889 53.992 54.840 0.069 0.000 0.811 103 L CB 1.794 43.908 42.059 0.091 0.000 1.249 103 L HN 0.334 nan 8.230 nan 0.000 0.431 104 G N 1.438 110.252 108.800 0.023 0.000 2.563 104 G HA2 0.293 4.250 3.960 -0.006 0.000 0.283 104 G HA3 0.293 4.250 3.960 -0.006 0.000 0.283 104 G C -1.965 172.934 174.900 -0.001 0.000 1.309 104 G CA -0.929 44.172 45.100 0.001 0.000 1.022 104 G HN 0.466 nan 8.290 nan 0.000 0.501 105 P HA -0.031 nan 4.420 nan 0.000 0.222 105 P C 1.030 178.336 177.300 0.009 0.000 1.147 105 P CA 1.223 64.314 63.100 -0.015 0.000 0.790 105 P CB 0.162 31.847 31.700 -0.026 0.000 0.780 106 D N -1.777 118.626 120.400 0.005 0.000 2.340 106 D HA 0.056 4.692 4.640 -0.006 0.000 0.220 106 D C 1.459 177.764 176.300 0.009 0.000 1.039 106 D CA 0.679 54.682 54.000 0.005 0.000 0.866 106 D CB -0.830 39.969 40.800 -0.002 0.000 0.913 106 D HN 0.220 nan 8.370 nan 0.000 0.523 107 G N 0.447 109.261 108.800 0.023 0.000 2.179 107 G HA2 -0.325 3.632 3.960 -0.006 0.000 0.260 107 G HA3 -0.325 3.632 3.960 -0.006 0.000 0.260 107 G C 0.330 175.236 174.900 0.010 0.000 0.977 107 G CA -0.039 45.076 45.100 0.024 0.000 0.641 107 G HN 0.400 nan 8.290 nan 0.000 0.533 108 R N -0.441 120.062 120.500 0.006 0.000 2.490 108 R HA 0.607 4.943 4.340 -0.006 0.000 0.278 108 R C 0.600 176.904 176.300 0.006 0.000 1.069 108 R CA -0.826 55.273 56.100 -0.001 0.000 1.080 108 R CB 0.490 30.786 30.300 -0.006 0.000 1.030 108 R HN 0.308 nan 8.270 nan 0.000 0.491 109 L N 3.514 124.738 121.223 0.001 0.000 2.654 109 L HA -0.035 4.302 4.340 -0.006 0.000 0.271 109 L C 0.348 177.220 176.870 0.003 0.000 1.169 109 L CA 0.858 55.701 54.840 0.005 0.000 0.947 109 L CB 0.004 42.059 42.059 -0.006 0.000 1.232 109 L HN 0.737 nan 8.230 nan 0.000 0.486 110 L N 5.028 126.260 121.223 0.014 0.000 2.084 110 L HA 0.150 4.486 4.340 -0.006 0.000 0.202 110 L C 0.920 177.785 176.870 -0.007 0.000 1.074 110 L CA 0.696 55.541 54.840 0.009 0.000 0.757 110 L CB -0.009 42.065 42.059 0.024 0.000 0.918 110 L HN 0.851 nan 8.230 nan 0.000 0.444 111 R N -1.906 118.590 120.500 -0.007 0.000 2.728 111 R HA 0.516 4.852 4.340 -0.006 0.000 0.274 111 R C -1.017 175.228 176.300 -0.091 0.000 1.032 111 R CA -0.554 55.501 56.100 -0.075 0.000 0.866 111 R CB 0.705 30.927 30.300 -0.131 0.000 1.263 111 R HN -0.094 nan 8.270 nan 0.000 0.475 112 G N 0.060 108.753 108.800 -0.179 0.000 2.511 112 G HA2 0.679 4.636 3.960 -0.006 0.000 0.318 112 G HA3 0.679 4.636 3.960 -0.006 0.000 0.318 112 G C -1.324 173.380 174.900 -0.326 0.000 1.210 112 G CA -0.564 44.471 45.100 -0.107 0.000 0.969 112 G HN 0.535 nan 8.290 nan 0.000 0.484 113 H N -0.291 118.851 119.070 0.119 0.000 2.865 113 H HA 0.440 4.993 4.556 -0.005 0.000 0.362 113 H C -1.752 173.694 175.328 0.196 0.000 1.114 113 H CA -0.528 55.597 56.048 0.129 0.000 1.208 113 H CB 2.930 32.760 29.762 0.112 0.000 1.727 113 H HN 0.603 nan 8.280 nan 0.000 0.534 114 D N 2.231 122.820 120.400 0.314 0.000 2.613 114 D HA 0.195 4.832 4.640 -0.006 0.000 0.230 114 D C -1.220 175.311 176.300 0.386 0.000 1.365 114 D CA -0.284 53.928 54.000 0.353 0.000 0.976 114 D CB 1.256 42.237 40.800 0.301 0.000 1.415 114 D HN 0.413 nan 8.370 nan 0.000 0.589 115 Q N 1.510 121.526 119.800 0.359 0.000 2.372 115 Q HA 0.759 5.096 4.340 -0.006 0.000 0.273 115 Q C -1.082 175.133 176.000 0.358 0.000 1.078 115 Q CA -1.051 54.961 55.803 0.349 0.000 0.806 115 Q CB 2.465 31.364 28.738 0.269 0.000 1.332 115 Q HN 0.316 nan 8.270 nan 0.000 0.435 116 S N 0.478 116.411 115.700 0.388 0.000 2.568 116 S HA 0.910 5.376 4.470 -0.006 0.000 0.293 116 S C -1.249 173.566 174.600 0.358 0.000 1.089 116 S CA -0.751 57.680 58.200 0.385 0.000 0.945 116 S CB 1.864 65.339 63.200 0.459 0.000 1.077 116 S HN 0.688 nan 8.310 nan 0.000 0.485 117 A N 1.353 124.358 122.820 0.308 0.000 2.469 117 A HA 0.826 5.142 4.320 -0.006 0.000 0.299 117 A C -2.110 175.634 177.584 0.267 0.000 1.098 117 A CA -0.559 51.650 52.037 0.286 0.000 0.737 117 A CB 1.290 20.413 19.000 0.205 0.000 1.312 117 A HN 0.763 nan 8.150 nan 0.000 0.414 118 Y N 0.797 121.145 120.300 0.080 0.000 2.373 118 Y HA 0.426 4.975 4.550 -0.002 0.000 0.336 118 Y C -0.294 175.605 175.900 -0.000 0.000 0.979 118 Y CA -0.946 57.142 58.100 -0.020 0.000 1.080 118 Y CB 1.342 39.721 38.460 -0.135 0.000 1.190 118 Y HN 0.879 nan 8.280 nan 0.000 0.446 119 D N 4.501 124.621 120.400 -0.467 0.000 2.733 119 D HA -0.205 4.431 4.640 -0.006 0.000 0.232 119 D C 1.236 177.460 176.300 -0.126 0.000 1.161 119 D CA 2.069 55.871 54.000 -0.329 0.000 0.653 119 D CB -1.076 39.462 40.800 -0.437 0.000 1.052 119 D HN 1.275 nan 8.370 nan 0.000 0.424 120 G N -0.900 107.875 108.800 -0.042 0.000 2.179 120 G HA2 -0.358 3.599 3.960 -0.006 0.000 0.260 120 G HA3 -0.358 3.599 3.960 -0.006 0.000 0.260 120 G C 0.289 175.214 174.900 0.042 0.000 0.977 120 G CA 0.655 45.758 45.100 0.006 0.000 0.641 120 G HN 0.477 nan 8.290 nan 0.000 0.533 121 K N 0.921 121.360 120.400 0.066 0.000 2.182 121 K HA 0.395 4.712 4.320 -0.006 0.000 0.262 121 K C -0.636 176.072 176.600 0.180 0.000 0.957 121 K CA -1.014 55.337 56.287 0.107 0.000 0.842 121 K CB 1.019 33.578 32.500 0.098 0.000 1.099 121 K HN 0.063 nan 8.250 nan 0.000 0.438 122 D N 1.662 122.163 120.400 0.167 0.000 2.648 122 D HA -0.146 4.491 4.640 -0.006 0.000 0.229 122 D C 0.056 176.518 176.300 0.269 0.000 1.119 122 D CA 0.930 55.051 54.000 0.201 0.000 0.850 122 D CB 0.271 41.160 40.800 0.149 0.000 1.169 122 D HN 0.508 nan 8.370 nan 0.000 0.489 123 Y N 2.703 123.097 120.300 0.156 0.000 2.817 123 Y HA 0.392 4.938 4.550 -0.006 0.000 0.257 123 Y C -0.010 175.944 175.900 0.090 0.000 1.055 123 Y CA -0.105 58.082 58.100 0.145 0.000 1.319 123 Y CB 0.752 39.318 38.460 0.178 0.000 1.481 123 Y HN 0.419 nan 8.280 nan 0.000 0.471 124 I N 1.126 121.818 120.570 0.204 0.000 2.692 124 I HA 0.667 4.833 4.170 -0.006 0.000 0.293 124 I C -1.796 174.512 176.117 0.319 0.000 1.200 124 I CA -0.968 60.396 61.300 0.106 0.000 1.036 124 I CB 1.996 39.915 38.000 -0.135 0.000 1.258 124 I HN 0.169 nan 8.210 nan 0.000 0.421 125 A N 6.389 129.436 122.820 0.378 0.000 2.449 125 A HA 0.668 4.984 4.320 -0.006 0.000 0.302 125 A C -1.630 176.259 177.584 0.508 0.000 1.048 125 A CA -0.555 51.744 52.037 0.437 0.000 0.708 125 A CB 1.734 20.903 19.000 0.283 0.000 1.274 125 A HN 0.627 nan 8.150 nan 0.000 0.410 126 L N 1.987 123.442 121.223 0.387 0.000 2.410 126 L HA 0.225 4.562 4.340 -0.006 0.000 0.273 126 L C 0.369 177.201 176.870 -0.062 0.000 1.144 126 L CA 0.390 55.171 54.840 -0.098 0.000 0.863 126 L CB -0.226 41.680 42.059 -0.256 0.000 1.140 126 L HN 0.794 nan 8.230 nan 0.000 0.463 127 N N 2.976 121.592 118.700 -0.140 0.000 2.371 127 N HA -0.019 4.718 4.740 -0.006 0.000 0.243 127 N C 0.687 176.132 175.510 -0.108 0.000 1.287 127 N CA 0.077 53.080 53.050 -0.079 0.000 0.911 127 N CB 0.435 38.876 38.487 -0.077 0.000 1.142 127 N HN 0.752 nan 8.380 nan 0.000 0.451 128 E N 0.549 120.701 120.200 -0.079 0.000 2.265 128 E HA -0.233 4.114 4.350 -0.006 0.000 0.196 128 E C 0.629 177.169 176.600 -0.100 0.000 0.996 128 E CA 1.167 57.507 56.400 -0.099 0.000 0.832 128 E CB 0.043 29.698 29.700 -0.075 0.000 0.756 128 E HN 0.639 nan 8.360 nan 0.000 0.491 129 D N 0.448 120.791 120.400 -0.094 0.000 2.384 129 D HA -0.206 4.431 4.640 -0.006 0.000 0.222 129 D C 1.101 177.330 176.300 -0.117 0.000 0.976 129 D CA 0.547 54.491 54.000 -0.093 0.000 0.915 129 D CB -0.457 40.295 40.800 -0.080 0.000 0.896 129 D HN 0.403 nan 8.370 nan 0.000 0.523 130 L N -0.965 120.165 121.223 -0.157 0.000 4.001 130 L HA -0.263 4.073 4.340 -0.006 0.000 0.413 130 L C 0.623 177.360 176.870 -0.222 0.000 1.185 130 L CA 0.659 55.386 54.840 -0.188 0.000 0.963 130 L CB -2.450 39.539 42.059 -0.117 0.000 1.976 130 L HN 0.095 nan 8.230 nan 0.000 0.939 131 S N -2.245 113.310 115.700 -0.242 0.000 2.631 131 S HA 0.178 4.645 4.470 -0.006 0.000 0.246 131 S C 0.553 174.990 174.600 -0.272 0.000 1.068 131 S CA 0.381 58.457 58.200 -0.207 0.000 0.995 131 S CB 1.081 64.214 63.200 -0.113 0.000 0.944 131 S HN 0.643 nan 8.310 nan 0.000 0.529 132 S N -0.202 115.292 115.700 -0.345 0.000 2.667 132 S HA 0.801 5.267 4.470 -0.006 0.000 0.292 132 S C -1.798 172.548 174.600 -0.422 0.000 1.126 132 S CA -0.927 57.101 58.200 -0.287 0.000 0.881 132 S CB 1.151 64.299 63.200 -0.086 0.000 1.132 132 S HN 0.368 nan 8.310 nan 0.000 0.492 133 W N 0.052 121.387 121.300 0.057 0.000 2.781 133 W HA 0.608 5.264 4.660 -0.006 0.000 0.345 133 W C -0.550 175.989 176.519 0.033 0.000 1.085 133 W CA -0.608 56.779 57.345 0.069 0.000 1.198 133 W CB 2.150 31.662 29.460 0.087 0.000 1.423 133 W HN 0.570 nan 8.180 nan 0.000 0.532 134 T N 2.448 117.180 114.554 0.296 0.000 2.788 134 T HA 0.620 4.967 4.350 -0.006 0.000 0.296 134 T C -0.325 174.446 174.700 0.118 0.000 1.009 134 T CA -0.424 61.772 62.100 0.160 0.000 0.949 134 T CB 0.602 69.541 68.868 0.118 0.000 0.946 134 T HN 0.475 nan 8.240 nan 0.000 0.453 135 A N 2.175 125.010 122.820 0.026 0.000 2.305 135 A HA 0.773 5.090 4.320 -0.006 0.000 0.322 135 A C 1.313 178.838 177.584 -0.099 0.000 1.187 135 A CA -0.592 51.378 52.037 -0.110 0.000 0.825 135 A CB 0.639 19.520 19.000 -0.198 0.000 1.164 135 A HN 0.922 nan 8.150 nan 0.000 0.498 136 A N 1.908 124.650 122.820 -0.130 0.000 2.014 136 A HA 0.314 4.631 4.320 -0.006 0.000 0.218 136 A C 0.651 178.214 177.584 -0.036 0.000 1.163 136 A CA 1.820 53.833 52.037 -0.040 0.000 0.652 136 A CB -0.381 18.634 19.000 0.025 0.000 0.808 136 A HN 0.989 nan 8.150 nan 0.000 0.449 137 D N -5.034 115.307 120.400 -0.098 0.000 2.779 137 D HA 0.195 4.831 4.640 -0.006 0.000 0.331 137 D C 0.560 176.769 176.300 -0.152 0.000 1.331 137 D CA 0.296 54.256 54.000 -0.065 0.000 0.866 137 D CB -0.255 40.570 40.800 0.042 0.000 1.409 137 D HN -0.031 nan 8.370 nan 0.000 0.486 138 T N -3.017 111.453 114.554 -0.140 0.000 2.962 138 T HA 0.082 4.429 4.350 -0.006 0.000 0.270 138 T C 1.849 176.356 174.700 -0.322 0.000 1.088 138 T CA 1.305 63.285 62.100 -0.199 0.000 1.127 138 T CB -0.571 68.205 68.868 -0.154 0.000 0.883 138 T HN 0.587 nan 8.240 nan 0.000 0.493 139 A N 2.148 124.746 122.820 -0.370 0.000 1.855 139 A HA 0.355 4.672 4.320 -0.006 0.000 0.215 139 A C 2.838 180.122 177.584 -0.500 0.000 1.191 139 A CA 1.705 53.431 52.037 -0.518 0.000 0.613 139 A CB -1.463 17.109 19.000 -0.714 0.000 0.829 139 A HN 0.714 nan 8.150 nan 0.000 0.442 140 A N -0.818 121.645 122.820 -0.594 0.000 2.076 140 A HA -0.208 4.108 4.320 -0.006 0.000 0.220 140 A C 2.042 179.280 177.584 -0.577 0.000 1.160 140 A CA 1.669 53.138 52.037 -0.947 0.000 0.653 140 A CB -0.548 17.752 19.000 -1.166 0.000 0.801 140 A HN 0.689 nan 8.150 nan 0.000 0.455 141 Q N -0.605 118.941 119.800 -0.424 0.000 2.167 141 Q HA -0.120 4.216 4.340 -0.006 0.000 0.202 141 Q C 1.833 177.626 176.000 -0.343 0.000 0.970 141 Q CA 1.119 56.731 55.803 -0.317 0.000 0.855 141 Q CB -0.225 28.373 28.738 -0.233 0.000 0.911 141 Q HN 0.644 nan 8.270 nan 0.000 0.438 142 I N 0.365 120.663 120.570 -0.453 0.000 2.142 142 I HA -0.219 3.948 4.170 -0.006 0.000 0.240 142 I C 2.155 178.040 176.117 -0.388 0.000 1.078 142 I CA 1.514 62.532 61.300 -0.471 0.000 1.343 142 I CB -1.726 35.776 38.000 -0.831 0.000 1.046 142 I HN 0.164 nan 8.210 nan 0.000 0.405 143 T N 0.725 115.023 114.554 -0.427 0.000 2.699 143 T HA -0.286 4.061 4.350 -0.006 0.000 0.268 143 T C 1.880 176.177 174.700 -0.672 0.000 1.036 143 T CA 1.807 63.583 62.100 -0.540 0.000 1.147 143 T CB -0.324 68.207 68.868 -0.561 0.000 0.862 143 T HN 0.410 nan 8.240 nan 0.000 0.446 144 Q N 0.601 120.073 119.800 -0.547 0.000 2.084 144 Q HA -0.135 4.201 4.340 -0.006 0.000 0.202 144 Q C 2.494 178.360 176.000 -0.222 0.000 0.978 144 Q CA 1.285 56.819 55.803 -0.449 0.000 0.844 144 Q CB -0.015 28.556 28.738 -0.278 0.000 0.898 144 Q HN 0.475 nan 8.270 nan 0.000 0.426 145 R N 0.079 120.474 120.500 -0.176 0.000 2.075 145 R HA -0.095 4.242 4.340 -0.006 0.000 0.232 145 R C 2.350 178.633 176.300 -0.028 0.000 1.126 145 R CA 1.453 57.507 56.100 -0.078 0.000 0.963 145 R CB -0.089 30.158 30.300 -0.089 0.000 0.858 145 R HN 0.201 nan 8.270 nan 0.000 0.435 146 K N -0.443 119.925 120.400 -0.053 0.000 2.057 146 K HA -0.166 4.150 4.320 -0.006 0.000 0.207 146 K C 1.823 178.542 176.600 0.199 0.000 1.049 146 K CA 1.275 57.592 56.287 0.050 0.000 0.931 146 K CB -0.075 32.450 32.500 0.043 0.000 0.714 146 K HN 0.196 nan 8.250 nan 0.000 0.440 147 W N 1.807 123.008 121.300 -0.164 0.000 2.418 147 W HA -0.050 4.607 4.660 -0.006 0.000 0.292 147 W C 1.752 178.263 176.519 -0.014 0.000 1.213 147 W CA 0.575 57.817 57.345 -0.172 0.000 1.283 147 W CB -0.571 28.598 29.460 -0.486 0.000 1.119 147 W HN 0.178 nan 8.180 nan 0.000 0.542 148 E N -0.216 120.118 120.200 0.224 0.000 2.110 148 E HA -0.146 4.201 4.350 -0.006 0.000 0.193 148 E C 2.289 178.968 176.600 0.132 0.000 0.988 148 E CA 1.429 57.957 56.400 0.213 0.000 0.804 148 E CB -0.363 29.441 29.700 0.173 0.000 0.745 148 E HN 0.135 nan 8.360 nan 0.000 0.458 149 A N 1.133 124.012 122.820 0.098 0.000 1.930 149 A HA 0.025 4.341 4.320 -0.006 0.000 0.217 149 A C 2.200 179.817 177.584 0.054 0.000 1.175 149 A CA 1.349 53.424 52.037 0.063 0.000 0.627 149 A CB -0.227 18.800 19.000 0.045 0.000 0.815 149 A HN 0.250 nan 8.150 nan 0.000 0.443 150 A N -1.124 121.733 122.820 0.061 0.000 2.278 150 A HA 0.344 4.660 4.320 -0.006 0.000 0.212 150 A C 0.923 178.516 177.584 0.016 0.000 1.213 150 A CA 0.140 52.191 52.037 0.022 0.000 0.840 150 A CB -0.437 18.560 19.000 -0.005 0.000 0.866 150 A HN 0.471 nan 8.150 nan 0.000 0.489 151 R N -1.457 119.077 120.500 0.057 0.000 3.322 151 R HA -0.169 4.167 4.340 -0.006 0.000 0.253 151 R C 0.681 177.015 176.300 0.055 0.000 0.987 151 R CA 0.437 56.577 56.100 0.065 0.000 0.666 151 R CB -2.431 27.888 30.300 0.032 0.000 1.072 151 R HN 0.343 nan 8.270 nan 0.000 0.447 152 V N -0.262 119.704 119.914 0.087 0.000 2.307 152 V HA -0.293 3.823 4.120 -0.006 0.000 0.245 152 V C 2.660 178.837 176.094 0.137 0.000 1.045 152 V CA 2.311 64.628 62.300 0.028 0.000 1.024 152 V CB -0.531 31.195 31.823 -0.163 0.000 0.651 152 V HN 0.704 nan 8.190 nan 0.000 0.449 153 A N -0.009 122.985 122.820 0.289 0.000 1.908 153 A HA -0.279 4.037 4.320 -0.006 0.000 0.218 153 A C 2.110 179.674 177.584 -0.033 0.000 1.181 153 A CA 2.204 54.244 52.037 0.006 0.000 0.627 153 A CB -0.534 18.353 19.000 -0.188 0.000 0.818 153 A HN 0.575 nan 8.150 nan 0.000 0.445 154 E N -0.214 119.992 120.200 0.009 0.000 2.110 154 E HA -0.176 4.171 4.350 -0.006 0.000 0.193 154 E C 2.246 178.844 176.600 -0.003 0.000 0.988 154 E CA 1.537 57.935 56.400 -0.003 0.000 0.804 154 E CB -0.222 29.484 29.700 0.009 0.000 0.745 154 E HN 0.771 nan 8.360 nan 0.000 0.458 155 Q N -0.210 119.586 119.800 -0.006 0.000 2.123 155 Q HA -0.030 4.306 4.340 -0.006 0.000 0.199 155 Q C 2.220 178.223 176.000 0.005 0.000 0.966 155 Q CA 0.732 56.526 55.803 -0.015 0.000 0.845 155 Q CB -0.008 28.696 28.738 -0.057 0.000 0.907 155 Q HN 0.279 nan 8.270 nan 0.000 0.439 156 L N 0.300 121.516 121.223 -0.011 0.000 2.027 156 L HA -0.198 4.138 4.340 -0.006 0.000 0.206 156 L C 2.697 179.614 176.870 0.078 0.000 1.074 156 L CA 1.180 56.036 54.840 0.027 0.000 0.745 156 L CB -0.356 41.695 42.059 -0.014 0.000 0.898 156 L HN 0.197 nan 8.230 nan 0.000 0.433 157 R N 0.187 120.693 120.500 0.011 0.000 2.096 157 R HA -0.243 4.094 4.340 -0.006 0.000 0.240 157 R C 2.261 178.577 176.300 0.027 0.000 1.139 157 R CA 1.792 57.893 56.100 0.000 0.000 0.952 157 R CB -0.332 29.949 30.300 -0.033 0.000 0.854 157 R HN 0.371 nan 8.270 nan 0.000 0.436 158 A N -0.055 122.788 122.820 0.038 0.000 1.940 158 A HA -0.230 4.087 4.320 -0.006 0.000 0.219 158 A C 2.022 179.653 177.584 0.077 0.000 1.176 158 A CA 1.486 53.550 52.037 0.044 0.000 0.631 158 A CB -0.847 18.178 19.000 0.042 0.000 0.814 158 A HN 0.680 nan 8.150 nan 0.000 0.446 159 Y N 0.306 120.606 120.300 0.001 0.000 2.163 159 Y HA -0.086 4.460 4.550 -0.006 0.000 0.288 159 Y C 1.898 177.837 175.900 0.066 0.000 1.136 159 Y CA 1.806 59.922 58.100 0.027 0.000 1.147 159 Y CB -0.340 38.116 38.460 -0.007 0.000 0.987 159 Y HN 0.184 nan 8.280 nan 0.000 0.509 160 L N 0.142 121.352 121.223 -0.021 0.000 2.093 160 L HA -0.169 4.167 4.340 -0.006 0.000 0.208 160 L C 2.158 178.973 176.870 -0.093 0.000 1.085 160 L CA 1.729 56.525 54.840 -0.073 0.000 0.755 160 L CB -0.427 41.681 42.059 0.082 0.000 0.904 160 L HN 0.288 nan 8.230 nan 0.000 0.435 161 E N -0.684 119.482 120.200 -0.055 0.000 2.371 161 E HA -0.009 4.337 4.350 -0.006 0.000 0.194 161 E C 1.654 178.222 176.600 -0.054 0.000 1.012 161 E CA 0.547 56.920 56.400 -0.045 0.000 0.860 161 E CB 0.204 29.888 29.700 -0.027 0.000 0.811 161 E HN 0.535 nan 8.360 nan 0.000 0.502 162 G N 0.721 109.479 108.800 -0.070 0.000 2.583 162 G HA2 0.047 4.004 3.960 -0.006 0.000 0.214 162 G HA3 0.047 4.004 3.960 -0.006 0.000 0.214 162 G C 1.211 176.074 174.900 -0.062 0.000 2.072 162 G CA -0.365 44.707 45.100 -0.047 0.000 0.745 162 G HN -0.026 nan 8.290 nan 0.000 0.762 163 L N 0.268 121.467 121.223 -0.039 0.000 2.043 163 L HA -0.181 4.156 4.340 -0.006 0.000 0.212 163 L C 3.005 179.890 176.870 0.026 0.000 1.075 163 L CA 1.304 56.199 54.840 0.092 0.000 0.752 163 L CB -0.452 41.747 42.059 0.233 0.000 0.891 163 L HN 0.481 nan 8.230 nan 0.000 0.432 164 c N -0.630 117.706 118.600 -0.440 0.000 2.413 164 c HA -0.160 4.406 4.570 -0.006 0.000 0.277 164 c C 2.805 176.882 174.090 -0.021 0.000 1.228 164 c CA 1.074 57.218 56.329 -0.308 0.000 1.731 164 c CB -0.502 41.701 42.510 -0.511 0.000 2.042 164 c HN 0.367 nan 8.230 nan 0.000 0.468 165 V N 0.834 120.711 119.914 -0.063 0.000 2.287 165 V HA -0.240 3.877 4.120 -0.006 0.000 0.248 165 V C 2.497 178.561 176.094 -0.050 0.000 1.053 165 V CA 2.540 64.823 62.300 -0.028 0.000 1.027 165 V CB -0.929 30.870 31.823 -0.039 0.000 0.646 165 V HN 0.698 nan 8.190 nan 0.000 0.447 166 E N -1.175 118.982 120.200 -0.071 0.000 2.077 166 E HA -0.265 4.082 4.350 -0.006 0.000 0.193 166 E C 2.057 178.478 176.600 -0.298 0.000 0.989 166 E CA 1.888 58.182 56.400 -0.177 0.000 0.800 166 E CB -0.213 29.366 29.700 -0.201 0.000 0.746 166 E HN 0.709 nan 8.360 nan 0.000 0.452 167 W N 0.487 121.657 121.300 -0.218 0.000 2.418 167 W HA -0.064 4.593 4.660 -0.006 0.000 0.292 167 W C 2.214 178.331 176.519 -0.669 0.000 1.213 167 W CA 0.421 57.492 57.345 -0.456 0.000 1.283 167 W CB -0.473 28.812 29.460 -0.292 0.000 1.119 167 W HN 0.215 nan 8.180 nan 0.000 0.542 168 L N 1.290 122.475 121.223 -0.065 0.000 2.012 168 L HA -0.178 4.159 4.340 -0.006 0.000 0.210 168 L C 2.244 179.039 176.870 -0.125 0.000 1.073 168 L CA 1.963 56.802 54.840 -0.001 0.000 0.748 168 L CB -0.867 41.254 42.059 0.103 0.000 0.891 168 L HN -0.051 nan 8.230 nan 0.000 0.431 169 R N -0.953 119.457 120.500 -0.150 0.000 2.120 169 R HA -0.135 4.202 4.340 -0.006 0.000 0.234 169 R C 2.459 178.623 176.300 -0.228 0.000 1.123 169 R CA 1.179 57.178 56.100 -0.167 0.000 0.975 169 R CB -0.440 29.777 30.300 -0.138 0.000 0.866 169 R HN 0.397 nan 8.270 nan 0.000 0.446 170 R N 0.323 120.626 120.500 -0.329 0.000 2.073 170 R HA -0.161 4.176 4.340 -0.006 0.000 0.234 170 R C 1.847 178.021 176.300 -0.209 0.000 1.134 170 R CA 1.638 57.535 56.100 -0.339 0.000 0.952 170 R CB -0.225 29.749 30.300 -0.542 0.000 0.850 170 R HN 0.213 nan 8.270 nan 0.000 0.433 171 Y N 0.982 121.176 120.300 -0.177 0.000 2.181 171 Y HA -0.156 4.390 4.550 -0.006 0.000 0.288 171 Y C 2.331 177.850 175.900 -0.634 0.000 1.146 171 Y CA 0.770 58.634 58.100 -0.393 0.000 1.164 171 Y CB -0.818 37.383 38.460 -0.431 0.000 0.982 171 Y HN 0.031 nan 8.280 nan 0.000 0.515 172 L N -0.326 120.710 121.223 -0.312 0.000 2.083 172 L HA -0.222 4.115 4.340 -0.006 0.000 0.209 172 L C 2.501 179.181 176.870 -0.316 0.000 1.083 172 L CA 1.815 56.423 54.840 -0.388 0.000 0.752 172 L CB -0.384 41.465 42.059 -0.351 0.000 0.899 172 L HN 0.161 nan 8.230 nan 0.000 0.433 173 E N 0.503 120.564 120.200 -0.231 0.000 2.046 173 E HA -0.176 4.170 4.350 -0.006 0.000 0.190 173 E C 1.890 178.399 176.600 -0.153 0.000 0.982 173 E CA 1.292 57.592 56.400 -0.167 0.000 0.800 173 E CB -0.048 29.572 29.700 -0.133 0.000 0.756 173 E HN 0.286 nan 8.360 nan 0.000 0.449 174 N N -0.268 118.347 118.700 -0.143 0.000 2.289 174 N HA -0.050 4.686 4.740 -0.006 0.000 0.184 174 N C 1.149 176.587 175.510 -0.120 0.000 1.016 174 N CA 1.394 54.411 53.050 -0.056 0.000 0.872 174 N CB -0.219 38.321 38.487 0.087 0.000 0.973 174 N HN 0.280 nan 8.380 nan 0.000 0.433 175 G N 0.528 109.063 108.800 -0.443 0.000 3.690 175 G HA2 0.023 3.979 3.960 -0.006 0.000 0.283 175 G HA3 0.023 3.979 3.960 -0.006 0.000 0.283 175 G C 1.170 175.833 174.900 -0.396 0.000 1.057 175 G CA -0.265 44.443 45.100 -0.653 0.000 0.821 175 G HN 0.337 nan 8.290 nan 0.000 0.526 176 K N 0.618 120.871 120.400 -0.244 0.000 2.103 176 K HA -0.108 4.208 4.320 -0.006 0.000 0.207 176 K C 1.514 178.061 176.600 -0.089 0.000 1.048 176 K CA 1.454 57.644 56.287 -0.160 0.000 0.930 176 K CB -0.152 32.282 32.500 -0.110 0.000 0.716 176 K HN 0.317 nan 8.250 nan 0.000 0.444 177 E N 0.562 120.727 120.200 -0.060 0.000 2.265 177 E HA -0.128 4.219 4.350 -0.006 0.000 0.196 177 E C 1.691 178.282 176.600 -0.016 0.000 0.996 177 E CA 1.763 58.153 56.400 -0.018 0.000 0.832 177 E CB 0.018 29.720 29.700 0.003 0.000 0.756 177 E HN 0.730 nan 8.360 nan 0.000 0.491 178 T N -1.710 112.818 114.554 -0.043 0.000 3.114 178 T HA 0.113 4.460 4.350 -0.006 0.000 0.240 178 T C 1.972 176.625 174.700 -0.078 0.000 0.983 178 T CA -0.270 61.794 62.100 -0.060 0.000 1.151 178 T CB -0.383 68.469 68.868 -0.026 0.000 0.974 178 T HN -0.014 nan 8.240 nan 0.000 0.442 179 L N 0.914 122.073 121.223 -0.107 0.000 2.201 179 L HA 0.055 4.392 4.340 -0.006 0.000 0.212 179 L C 2.272 179.196 176.870 0.091 0.000 1.105 179 L CA 1.235 56.052 54.840 -0.038 0.000 0.775 179 L CB -0.542 41.359 42.059 -0.262 0.000 0.913 179 L HN 0.359 nan 8.230 nan 0.000 0.440 180 Q N -0.249 119.568 119.800 0.029 0.000 2.189 180 Q HA 0.164 4.500 4.340 -0.006 0.000 0.221 180 Q C 0.130 176.211 176.000 0.135 0.000 0.848 180 Q CA -0.095 55.778 55.803 0.115 0.000 1.007 180 Q CB 0.688 29.445 28.738 0.031 0.000 1.116 180 Q HN 0.237 nan 8.270 nan 0.000 0.481 181 R N 1.031 121.621 120.500 0.151 0.000 2.360 181 R HA 0.565 4.901 4.340 -0.006 0.000 0.318 181 R C -1.333 175.125 176.300 0.263 0.000 0.950 181 R CA -0.223 55.968 56.100 0.153 0.000 0.837 181 R CB 1.181 31.536 30.300 0.091 0.000 1.165 181 R HN 0.069 nan 8.270 nan 0.000 0.458 182 A N 4.255 127.228 122.820 0.256 0.000 2.274 182 A HA 0.302 4.618 4.320 -0.006 0.000 0.309 182 A C -0.919 176.861 177.584 0.327 0.000 1.226 182 A CA -0.667 51.576 52.037 0.344 0.000 0.853 182 A CB 0.651 19.793 19.000 0.237 0.000 1.146 182 A HN 0.706 nan 8.150 nan 0.000 0.518 183 D N 4.726 125.368 120.400 0.403 0.000 2.280 183 D HA 0.396 5.033 4.640 -0.006 0.000 0.236 183 D C -2.434 174.028 176.300 0.269 0.000 1.082 183 D CA -1.047 53.127 54.000 0.289 0.000 0.834 183 D CB 1.649 42.603 40.800 0.256 0.000 1.100 183 D HN 0.328 nan 8.370 nan 0.000 0.486 184 P HA 0.194 nan 4.420 nan 0.000 0.274 184 P C -2.614 174.710 177.300 0.039 0.000 1.237 184 P CA -1.387 61.771 63.100 0.097 0.000 0.793 184 P CB 0.157 31.927 31.700 0.116 0.000 0.977 185 P HA 0.132 nan 4.420 nan 0.000 0.271 185 P C -0.459 176.910 177.300 0.115 0.000 1.216 185 P CA 0.179 63.330 63.100 0.085 0.000 0.776 185 P CB 0.582 32.222 31.700 -0.100 0.000 0.881 186 K N 1.667 122.171 120.400 0.174 0.000 2.258 186 K HA 0.414 4.731 4.320 -0.006 0.000 0.284 186 K C 0.514 177.243 176.600 0.214 0.000 1.051 186 K CA -0.276 56.105 56.287 0.157 0.000 0.923 186 K CB 0.664 33.248 32.500 0.140 0.000 1.046 186 K HN 0.513 nan 8.250 nan 0.000 0.474 187 T N -0.027 114.644 114.554 0.195 0.000 2.907 187 T HA 0.516 4.862 4.350 -0.006 0.000 0.292 187 T C -0.668 174.216 174.700 0.306 0.000 1.043 187 T CA -0.973 61.263 62.100 0.227 0.000 1.003 187 T CB 1.575 70.509 68.868 0.111 0.000 1.084 187 T HN 0.814 nan 8.240 nan 0.000 0.483 188 H N -1.040 118.141 119.070 0.185 0.000 2.967 188 H HA 0.662 5.214 4.556 -0.006 0.000 0.318 188 H C -2.177 173.321 175.328 0.284 0.000 1.375 188 H CA -1.005 55.151 56.048 0.180 0.000 1.132 188 H CB 1.052 30.886 29.762 0.120 0.000 1.848 188 H HN 0.587 nan 8.280 nan 0.000 0.524 189 V N 1.970 122.057 119.914 0.289 0.000 2.487 189 V HA 0.422 4.539 4.120 -0.006 0.000 0.298 189 V C 0.286 176.608 176.094 0.380 0.000 1.028 189 V CA -0.257 62.236 62.300 0.322 0.000 0.860 189 V CB 1.565 33.633 31.823 0.409 0.000 0.991 189 V HN 1.046 nan 8.190 nan 0.000 0.427 190 T N 0.640 115.355 114.554 0.270 0.000 2.945 190 T HA 0.603 4.950 4.350 -0.006 0.000 0.286 190 T C -0.736 173.845 174.700 -0.197 0.000 1.025 190 T CA -0.629 61.535 62.100 0.107 0.000 1.039 190 T CB 1.912 70.861 68.868 0.134 0.000 1.068 190 T HN 0.745 nan 8.240 nan 0.000 0.497 191 H N 1.122 119.812 119.070 -0.633 0.000 2.782 191 H HA 0.342 4.895 4.556 -0.005 0.000 0.347 191 H C -1.467 173.343 175.328 -0.862 0.000 1.038 191 H CA -0.550 54.971 56.048 -0.878 0.000 1.255 191 H CB 1.243 30.044 29.762 -1.602 0.000 1.623 191 H HN 0.765 nan 8.280 nan 0.000 0.525 192 H N 4.888 123.631 119.070 -0.545 0.000 2.934 192 H HA 0.232 4.784 4.556 -0.006 0.000 0.340 192 H C -2.648 172.420 175.328 -0.433 0.000 1.008 192 H CA -1.844 54.004 56.048 -0.334 0.000 1.317 192 H CB 2.091 31.732 29.762 -0.201 0.000 1.670 192 H HN 0.452 nan 8.280 nan 0.000 0.516 193 P HA -0.074 nan 4.420 nan 0.000 0.265 193 P C 1.225 178.429 177.300 -0.160 0.000 1.193 193 P CA 0.013 62.999 63.100 -0.191 0.000 0.765 193 P CB 1.023 32.679 31.700 -0.073 0.000 0.823 194 V N 0.582 120.378 119.914 -0.196 0.000 3.644 194 V HA 0.249 4.366 4.120 -0.006 0.000 0.267 194 V C 0.456 176.444 176.094 -0.177 0.000 1.277 194 V CA 1.190 63.389 62.300 -0.168 0.000 1.096 194 V CB -0.463 31.257 31.823 -0.170 0.000 0.828 194 V HN 0.693 nan 8.190 nan 0.000 0.446 195 S N -1.611 113.960 115.700 -0.215 0.000 2.654 195 S HA 0.277 4.743 4.470 -0.006 0.000 0.267 195 S C -0.148 174.304 174.600 -0.248 0.000 1.151 195 S CA 0.172 58.216 58.200 -0.261 0.000 0.873 195 S CB 0.726 63.667 63.200 -0.430 0.000 1.181 195 S HN 0.055 nan 8.310 nan 0.000 0.489 196 D N 0.935 121.192 120.400 -0.237 0.000 2.144 196 D HA -0.028 4.609 4.640 -0.006 0.000 0.199 196 D C 1.488 177.747 176.300 -0.069 0.000 0.984 196 D CA 2.093 56.033 54.000 -0.100 0.000 0.834 196 D CB -0.343 40.461 40.800 0.007 0.000 0.955 196 D HN 0.771 nan 8.370 nan 0.000 0.465 197 H N -1.591 117.466 119.070 -0.023 0.000 2.755 197 H HA 0.428 4.980 4.556 -0.006 0.000 0.273 197 H C 0.004 175.306 175.328 -0.043 0.000 1.055 197 H CA -0.091 55.944 56.048 -0.022 0.000 1.191 197 H CB 0.950 30.703 29.762 -0.016 0.000 1.536 197 H HN 0.024 nan 8.280 nan 0.000 0.529 198 E N 0.694 120.783 120.200 -0.184 0.000 2.367 198 E HA 0.722 5.068 4.350 -0.006 0.000 0.273 198 E C -1.363 175.098 176.600 -0.231 0.000 0.903 198 E CA -1.068 55.240 56.400 -0.153 0.000 0.764 198 E CB 2.951 32.578 29.700 -0.121 0.000 1.252 198 E HN 0.353 nan 8.360 nan 0.000 0.446 199 A N 1.076 123.716 122.820 -0.299 0.000 2.498 199 A HA 0.658 4.975 4.320 -0.006 0.000 0.298 199 A C -0.806 176.472 177.584 -0.510 0.000 1.075 199 A CA -0.672 51.078 52.037 -0.478 0.000 0.714 199 A CB 1.816 20.371 19.000 -0.741 0.000 1.299 199 A HN 0.428 nan 8.150 nan 0.000 0.407 200 T N 2.212 116.457 114.554 -0.516 0.000 2.771 200 T HA 0.507 4.853 4.350 -0.006 0.000 0.291 200 T C -0.250 174.121 174.700 -0.549 0.000 0.954 200 T CA 0.066 61.895 62.100 -0.451 0.000 1.045 200 T CB 0.102 68.793 68.868 -0.295 0.000 0.917 200 T HN 0.402 nan 8.240 nan 0.000 0.484 201 L N 3.870 124.759 121.223 -0.555 0.000 2.272 201 L HA 0.561 4.897 4.340 -0.006 0.000 0.289 201 L C 0.451 177.205 176.870 -0.193 0.000 1.032 201 L CA -0.693 53.876 54.840 -0.452 0.000 0.810 201 L CB 1.212 42.833 42.059 -0.729 0.000 1.205 201 L HN 0.431 nan 8.230 nan 0.000 0.422 202 R N 2.878 123.389 120.500 0.017 0.000 2.393 202 R HA 0.427 4.764 4.340 -0.006 0.000 0.315 202 R C -1.308 175.123 176.300 0.219 0.000 0.952 202 R CA -0.439 55.701 56.100 0.067 0.000 0.842 202 R CB 1.662 31.819 30.300 -0.239 0.000 1.163 202 R HN 0.691 nan 8.270 nan 0.000 0.450 203 c N 6.603 125.364 118.600 0.269 0.000 2.255 203 c HA 0.551 5.117 4.570 -0.006 0.000 0.326 203 c C -1.005 173.065 174.090 -0.034 0.000 1.258 203 c CA -0.627 55.748 56.329 0.076 0.000 1.676 203 c CB -0.579 41.777 42.510 -0.257 0.000 2.314 203 c HN 0.887 nan 8.230 nan 0.000 0.509 204 W N 4.251 125.501 121.300 -0.082 0.000 2.551 204 W HA 0.627 5.284 4.660 -0.005 0.000 0.330 204 W C -0.033 176.520 176.519 0.057 0.000 1.063 204 W CA -0.373 56.969 57.345 -0.005 0.000 1.222 204 W CB 1.523 30.839 29.460 -0.241 0.000 1.349 204 W HN 0.898 nan 8.180 nan 0.000 0.536 205 A N 4.377 127.447 122.820 0.416 0.000 2.335 205 A HA 0.877 5.193 4.320 -0.006 0.000 0.304 205 A C -1.464 176.483 177.584 0.604 0.000 1.118 205 A CA -0.573 51.688 52.037 0.373 0.000 0.757 205 A CB 0.579 19.647 19.000 0.113 0.000 1.188 205 A HN 0.677 nan 8.150 nan 0.000 0.460 206 L N 1.273 122.796 121.223 0.500 0.000 2.371 206 L HA 0.752 5.089 4.340 -0.006 0.000 0.262 206 L C 1.154 178.193 176.870 0.282 0.000 1.006 206 L CA -0.167 54.898 54.840 0.375 0.000 0.818 206 L CB 2.197 44.424 42.059 0.280 0.000 1.354 206 L HN 1.284 nan 8.230 nan 0.000 0.415 207 G N 1.347 110.208 108.800 0.101 0.000 2.143 207 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.248 207 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.248 207 G C -0.177 174.794 174.900 0.119 0.000 0.991 207 G CA 0.503 45.644 45.100 0.068 0.000 0.689 207 G HN 0.556 nan 8.290 nan 0.000 0.522 208 F N -1.133 118.878 119.950 0.102 0.000 2.378 208 F HA 0.846 5.369 4.527 -0.007 0.000 0.325 208 F C -0.122 175.874 175.800 0.328 0.000 1.097 208 F CA -2.264 55.762 58.000 0.044 0.000 1.079 208 F CB 1.048 39.840 39.000 -0.346 0.000 1.240 208 F HN 0.205 nan 8.300 nan 0.000 0.519 209 Y N 2.803 123.385 120.300 0.470 0.000 2.436 209 Y HA 0.438 4.985 4.550 -0.006 0.000 0.327 209 Y C -2.968 173.257 175.900 0.542 0.000 1.138 209 Y CA -2.299 56.106 58.100 0.507 0.000 1.042 209 Y CB 2.176 40.838 38.460 0.336 0.000 1.302 209 Y HN 0.533 nan 8.280 nan 0.000 0.439 210 P HA 0.237 nan 4.420 nan 0.000 0.279 210 P C -0.094 177.153 177.300 -0.088 0.000 1.282 210 P CA 0.325 62.972 63.100 -0.755 0.000 0.788 210 P CB 1.113 32.451 31.700 -0.605 0.000 1.139 211 A N -0.759 121.786 122.820 -0.458 0.000 2.015 211 A HA -0.114 4.203 4.320 -0.006 0.000 0.219 211 A C 1.127 178.687 177.584 -0.041 0.000 1.163 211 A CA 1.021 52.731 52.037 -0.545 0.000 0.646 211 A CB -1.160 16.997 19.000 -1.406 0.000 0.806 211 A HN 0.624 nan 8.150 nan 0.000 0.448 212 E N -0.051 120.085 120.200 -0.106 0.000 2.480 212 E HA 0.367 4.714 4.350 -0.006 0.000 0.258 212 E C -0.509 176.074 176.600 -0.029 0.000 0.984 212 E CA 0.438 56.786 56.400 -0.087 0.000 0.930 212 E CB -0.017 29.599 29.700 -0.140 0.000 0.936 212 E HN 0.420 nan 8.360 nan 0.000 0.466 213 I N 2.957 123.493 120.570 -0.057 0.000 2.984 213 I HA 0.372 4.539 4.170 -0.006 0.000 0.303 213 I C -1.366 174.687 176.117 -0.108 0.000 1.381 213 I CA -0.431 60.803 61.300 -0.111 0.000 0.988 213 I CB 2.333 40.112 38.000 -0.369 0.000 1.307 213 I HN 0.503 nan 8.210 nan 0.000 0.460 214 T N 6.409 120.900 114.554 -0.106 0.000 2.841 214 T HA 0.589 4.936 4.350 -0.006 0.000 0.285 214 T C -0.839 173.805 174.700 -0.093 0.000 0.991 214 T CA -0.436 61.614 62.100 -0.084 0.000 0.966 214 T CB 1.216 70.047 68.868 -0.062 0.000 0.962 214 T HN 0.275 nan 8.240 nan 0.000 0.438 215 L N 3.890 125.060 121.223 -0.089 0.000 2.349 215 L HA 0.698 5.035 4.340 -0.006 0.000 0.278 215 L C 0.234 177.060 176.870 -0.072 0.000 0.996 215 L CA -0.777 54.000 54.840 -0.105 0.000 0.825 215 L CB 1.954 43.943 42.059 -0.116 0.000 1.243 215 L HN 0.792 nan 8.230 nan 0.000 0.412 216 T N -2.278 112.229 114.554 -0.078 0.000 2.906 216 T HA 0.569 4.916 4.350 -0.006 0.000 0.295 216 T C -1.198 173.489 174.700 -0.022 0.000 1.075 216 T CA -0.760 61.344 62.100 0.007 0.000 1.005 216 T CB 1.635 70.531 68.868 0.046 0.000 1.136 216 T HN 0.365 nan 8.240 nan 0.000 0.498 217 W N 0.741 122.120 121.300 0.131 0.000 2.551 217 W HA 0.591 5.247 4.660 -0.007 0.000 0.330 217 W C 0.155 176.780 176.519 0.177 0.000 1.063 217 W CA -0.610 56.842 57.345 0.177 0.000 1.222 217 W CB 1.828 31.396 29.460 0.180 0.000 1.349 217 W HN 0.612 nan 8.180 nan 0.000 0.536 218 Q N 2.585 122.696 119.800 0.518 0.000 2.365 218 Q HA 0.458 4.794 4.340 -0.006 0.000 0.269 218 Q C -0.670 175.419 176.000 0.148 0.000 1.061 218 Q CA -1.198 54.778 55.803 0.287 0.000 0.816 218 Q CB 2.816 31.709 28.738 0.257 0.000 1.325 218 Q HN 0.335 nan 8.270 nan 0.000 0.446 219 R N 2.214 122.666 120.500 -0.080 0.000 2.310 219 R HA 0.128 4.464 4.340 -0.006 0.000 0.324 219 R C -0.970 175.212 176.300 -0.198 0.000 0.955 219 R CA -0.135 55.710 56.100 -0.425 0.000 0.830 219 R CB 0.612 30.544 30.300 -0.613 0.000 1.154 219 R HN 0.691 nan 8.270 nan 0.000 0.458 220 D N 3.540 123.844 120.400 -0.160 0.000 2.751 220 D HA -0.197 4.440 4.640 -0.006 0.000 0.233 220 D C 0.696 176.985 176.300 -0.018 0.000 1.149 220 D CA 1.733 55.695 54.000 -0.063 0.000 0.682 220 D CB -1.088 39.674 40.800 -0.063 0.000 1.068 220 D HN 1.078 nan 8.370 nan 0.000 0.429 221 G N 0.001 108.810 108.800 0.015 0.000 2.162 221 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.260 221 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.260 221 G C 0.046 174.946 174.900 0.000 0.000 0.976 221 G CA 0.844 45.962 45.100 0.029 0.000 0.655 221 G HN 0.780 nan 8.290 nan 0.000 0.533 222 E N 0.659 120.857 120.200 -0.003 0.000 2.212 222 E HA 0.582 4.928 4.350 -0.006 0.000 0.268 222 E C -0.735 175.879 176.600 0.022 0.000 0.902 222 E CA -1.109 55.289 56.400 -0.003 0.000 0.779 222 E CB 1.363 31.058 29.700 -0.008 0.000 1.172 222 E HN 0.029 nan 8.360 nan 0.000 0.409 223 D N 3.009 123.421 120.400 0.021 0.000 2.472 223 D HA -0.020 4.616 4.640 -0.006 0.000 0.237 223 D C -0.026 176.319 176.300 0.075 0.000 1.141 223 D CA 0.351 54.384 54.000 0.054 0.000 0.875 223 D CB 0.745 41.561 40.800 0.028 0.000 1.192 223 D HN 0.438 nan 8.370 nan 0.000 0.450 224 Q N 1.506 121.382 119.800 0.128 0.000 2.404 224 Q HA 0.100 4.437 4.340 -0.006 0.000 0.368 224 Q C 0.965 177.036 176.000 0.117 0.000 0.939 224 Q CA -0.173 55.708 55.803 0.131 0.000 1.099 224 Q CB 0.364 29.223 28.738 0.200 0.000 1.284 224 Q HN 0.408 nan 8.270 nan 0.000 0.421 225 T N 0.394 114.997 114.554 0.082 0.000 2.635 225 T HA -0.238 4.109 4.350 -0.006 0.000 0.267 225 T C 1.652 176.386 174.700 0.056 0.000 1.040 225 T CA 1.710 63.849 62.100 0.064 0.000 1.156 225 T CB 0.177 69.068 68.868 0.039 0.000 0.863 225 T HN 0.257 nan 8.240 nan 0.000 0.430 226 Q N 0.674 120.502 119.800 0.046 0.000 2.369 226 Q HA -0.045 4.292 4.340 -0.006 0.000 0.206 226 Q C 1.410 177.435 176.000 0.041 0.000 0.963 226 Q CA 1.030 56.855 55.803 0.037 0.000 0.894 226 Q CB -0.043 28.712 28.738 0.028 0.000 0.965 226 Q HN 0.432 nan 8.270 nan 0.000 0.475 227 D N -0.991 119.443 120.400 0.057 0.000 2.349 227 D HA 0.048 4.685 4.640 -0.006 0.000 0.214 227 D C -0.375 175.957 176.300 0.053 0.000 1.063 227 D CA 0.277 54.307 54.000 0.050 0.000 0.847 227 D CB 0.515 41.351 40.800 0.061 0.000 0.933 227 D HN 0.064 nan 8.370 nan 0.000 0.513 228 T N 1.150 115.756 114.554 0.087 0.000 2.771 228 T HA 0.127 4.473 4.350 -0.006 0.000 0.291 228 T C 0.128 174.886 174.700 0.098 0.000 0.954 228 T CA -0.363 61.813 62.100 0.127 0.000 1.045 228 T CB 2.131 71.121 68.868 0.204 0.000 0.917 228 T HN -0.058 nan 8.240 nan 0.000 0.484 229 E N 3.129 123.400 120.200 0.118 0.000 2.152 229 E HA 0.296 4.642 4.350 -0.006 0.000 0.285 229 E C -1.188 175.457 176.600 0.074 0.000 1.043 229 E CA -0.634 55.831 56.400 0.108 0.000 0.839 229 E CB 0.470 30.277 29.700 0.179 0.000 1.069 229 E HN 0.268 nan 8.360 nan 0.000 0.399 230 L N 5.687 126.873 121.223 -0.062 0.000 2.333 230 L HA 0.338 4.674 4.340 -0.006 0.000 0.280 230 L C -0.752 175.902 176.870 -0.360 0.000 1.004 230 L CA -0.663 54.076 54.840 -0.168 0.000 0.820 230 L CB 1.735 43.745 42.059 -0.082 0.000 1.247 230 L HN 0.346 nan 8.230 nan 0.000 0.416 231 V N 4.479 124.003 119.914 -0.650 0.000 2.644 231 V HA 0.334 4.450 4.120 -0.006 0.000 0.295 231 V C 0.140 176.013 176.094 -0.369 0.000 1.053 231 V CA -0.739 61.150 62.300 -0.686 0.000 0.987 231 V CB 1.618 32.628 31.823 -1.356 0.000 1.006 231 V HN 0.715 nan 8.190 nan 0.000 0.472 232 E N 2.572 122.625 120.200 -0.244 0.000 2.414 232 E HA 0.059 4.405 4.350 -0.006 0.000 0.263 232 E C 0.027 176.572 176.600 -0.092 0.000 1.000 232 E CA 0.060 56.380 56.400 -0.134 0.000 0.914 232 E CB 0.400 30.046 29.700 -0.092 0.000 0.948 232 E HN 0.670 nan 8.360 nan 0.000 0.444 233 T N 4.095 118.635 114.554 -0.024 0.000 2.908 233 T HA 0.072 4.419 4.350 -0.006 0.000 0.301 233 T C 0.582 175.352 174.700 0.118 0.000 1.019 233 T CA 0.281 62.430 62.100 0.082 0.000 1.152 233 T CB 0.114 69.040 68.868 0.097 0.000 0.966 233 T HN 0.380 nan 8.240 nan 0.000 0.540 234 R N 3.117 123.726 120.500 0.182 0.000 2.750 234 R HA 0.601 4.938 4.340 -0.006 0.000 0.281 234 R C -3.283 173.130 176.300 0.188 0.000 0.972 234 R CA -2.500 53.700 56.100 0.166 0.000 0.912 234 R CB 1.503 31.854 30.300 0.085 0.000 1.187 234 R HN 0.268 nan 8.270 nan 0.000 0.464 235 P HA 0.127 nan 4.420 nan 0.000 0.285 235 P C -0.048 177.136 177.300 -0.194 0.000 1.259 235 P CA -0.292 62.658 63.100 -0.250 0.000 0.794 235 P CB 1.733 33.314 31.700 -0.198 0.000 0.940 236 A N 3.015 125.665 122.820 -0.283 0.000 2.016 236 A HA 0.273 4.589 4.320 -0.006 0.000 0.217 236 A C 1.664 179.173 177.584 -0.125 0.000 1.162 236 A CA 1.507 53.454 52.037 -0.150 0.000 0.662 236 A CB -1.307 17.605 19.000 -0.145 0.000 0.812 236 A HN 0.706 nan 8.150 nan 0.000 0.450 237 G N -0.212 108.485 108.800 -0.171 0.000 2.195 237 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.224 237 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.224 237 G C 0.123 174.958 174.900 -0.107 0.000 0.990 237 G CA 0.682 45.712 45.100 -0.117 0.000 0.639 237 G HN 0.890 nan 8.290 nan 0.000 0.514 238 D N -0.317 120.008 120.400 -0.124 0.000 2.670 238 D HA 0.341 4.978 4.640 -0.006 0.000 0.255 238 D C 1.210 177.447 176.300 -0.105 0.000 1.286 238 D CA 0.281 54.224 54.000 -0.094 0.000 0.830 238 D CB -0.259 40.498 40.800 -0.071 0.000 1.065 238 D HN 1.073 nan 8.370 nan 0.000 0.486 239 R N -1.208 119.209 120.500 -0.139 0.000 3.606 239 R HA -0.244 4.093 4.340 -0.006 0.000 0.439 239 R C -0.397 175.802 176.300 -0.168 0.000 0.585 239 R CA 1.847 57.879 56.100 -0.114 0.000 1.521 239 R CB -2.933 27.314 30.300 -0.090 0.000 2.112 239 R HN 0.353 nan 8.270 nan 0.000 0.375 240 T N -1.350 113.065 114.554 -0.232 0.000 2.847 240 T HA 0.672 5.019 4.350 -0.006 0.000 0.279 240 T C 0.088 174.377 174.700 -0.685 0.000 0.984 240 T CA -0.415 61.544 62.100 -0.235 0.000 0.988 240 T CB 0.918 69.727 68.868 -0.100 0.000 1.040 240 T HN 0.215 nan 8.240 nan 0.000 0.528 241 F N -0.302 119.372 119.950 -0.461 0.000 2.598 241 F HA 0.595 5.118 4.527 -0.007 0.000 0.327 241 F C 0.448 175.683 175.800 -0.942 0.000 1.057 241 F CA -1.028 56.570 58.000 -0.670 0.000 0.957 241 F CB 2.322 40.900 39.000 -0.704 0.000 1.278 241 F HN 0.562 nan 8.300 nan 0.000 0.484 242 Q N 1.099 120.782 119.800 -0.195 0.000 2.421 242 Q HA 0.618 4.955 4.340 -0.006 0.000 0.280 242 Q C -1.434 174.779 176.000 0.354 0.000 1.085 242 Q CA -1.283 54.613 55.803 0.155 0.000 0.807 242 Q CB 3.792 32.663 28.738 0.222 0.000 1.405 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.477 122.148 120.400 0.453 0.000 2.568 243 K HA 0.506 4.823 4.320 -0.006 0.000 0.273 243 K C -1.936 174.736 176.600 0.120 0.000 0.951 243 K CA -0.607 55.791 56.287 0.186 0.000 0.854 243 K CB 1.968 34.588 32.500 0.200 0.000 1.424 243 K HN 0.751 nan 8.250 nan 0.000 0.427 244 W N 0.796 121.992 121.300 -0.172 0.000 3.031 244 W HA 0.823 5.478 4.660 -0.008 0.000 0.337 244 W C -1.838 174.556 176.519 -0.208 0.000 1.187 244 W CA -1.133 55.988 57.345 -0.374 0.000 1.166 244 W CB 1.353 30.211 29.460 -1.004 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.313 124.309 122.820 0.293 0.000 2.393 245 A HA 0.873 5.190 4.320 -0.006 0.000 0.306 245 A C -1.364 176.583 177.584 0.604 0.000 1.050 245 A CA -0.556 51.696 52.037 0.359 0.000 0.724 245 A CB 1.339 20.462 19.000 0.205 0.000 1.248 245 A HN 1.261 nan 8.150 nan 0.000 0.424 246 A N 1.198 124.317 122.820 0.499 0.000 2.401 246 A HA 0.845 5.161 4.320 -0.006 0.000 0.310 246 A C -0.535 177.021 177.584 -0.046 0.000 1.075 246 A CA -0.300 51.864 52.037 0.211 0.000 0.746 246 A CB 1.479 20.529 19.000 0.084 0.000 1.277 246 A HN 2.121 nan 8.150 nan 0.000 0.425 247 V N -0.373 119.285 119.914 -0.426 0.000 2.789 247 V HA 0.776 4.892 4.120 -0.006 0.000 0.311 247 V C -0.523 175.283 176.094 -0.481 0.000 1.073 247 V CA -0.858 61.159 62.300 -0.471 0.000 0.921 247 V CB 1.290 32.687 31.823 -0.710 0.000 1.009 247 V HN 0.642 nan 8.190 nan 0.000 0.426 248 V N 4.782 124.498 119.914 -0.331 0.000 2.383 248 V HA 0.603 4.720 4.120 -0.006 0.000 0.275 248 V C 0.300 176.185 176.094 -0.348 0.000 1.036 248 V CA -0.107 62.003 62.300 -0.316 0.000 0.889 248 V CB 1.307 33.015 31.823 -0.191 0.000 0.985 248 V HN 1.037 nan 8.190 nan 0.000 0.459 249 V N 4.089 123.740 119.914 -0.439 0.000 2.815 249 V HA 0.771 4.888 4.120 -0.006 0.000 0.314 249 V C -2.795 173.179 176.094 -0.199 0.000 1.064 249 V CA -2.971 59.058 62.300 -0.451 0.000 0.952 249 V CB 1.996 33.280 31.823 -0.897 0.000 1.020 249 V HN 0.641 nan 8.190 nan 0.000 0.439 250 P HA 0.302 nan 4.420 nan 0.000 0.276 250 P C -0.241 177.070 177.300 0.018 0.000 1.230 250 P CA 0.235 63.344 63.100 0.014 0.000 0.776 250 P CB 0.656 32.394 31.700 0.064 0.000 0.888 251 S N 1.748 117.465 115.700 0.027 0.000 2.562 251 S HA 0.336 4.802 4.470 -0.006 0.000 0.281 251 S C 1.083 175.730 174.600 0.078 0.000 1.333 251 S CA -0.024 58.211 58.200 0.058 0.000 1.052 251 S CB 0.184 63.417 63.200 0.056 0.000 0.884 251 S HN 0.593 nan 8.310 nan 0.000 0.506 252 G N 1.515 110.370 108.800 0.092 0.000 3.444 252 G HA2 0.322 4.278 3.960 -0.006 0.000 0.315 252 G HA3 0.322 4.278 3.960 -0.006 0.000 0.315 252 G C 0.039 175.018 174.900 0.133 0.000 1.079 252 G CA -0.528 44.645 45.100 0.121 0.000 1.500 252 G HN 0.771 nan 8.290 nan 0.000 0.518 253 E N 0.878 121.164 120.200 0.142 0.000 2.419 253 E HA 0.047 4.393 4.350 -0.006 0.000 0.190 253 E C 1.189 177.961 176.600 0.287 0.000 1.040 253 E CA -0.115 56.403 56.400 0.197 0.000 0.900 253 E CB 0.596 30.432 29.700 0.226 0.000 1.054 253 E HN 0.479 nan 8.360 nan 0.000 0.462 254 E N 0.709 121.054 120.200 0.241 0.000 2.118 254 E HA -0.207 4.139 4.350 -0.006 0.000 0.195 254 E C 1.630 178.454 176.600 0.372 0.000 0.992 254 E CA 0.984 57.553 56.400 0.281 0.000 0.804 254 E CB 0.098 30.026 29.700 0.380 0.000 0.741 254 E HN 0.102 nan 8.360 nan 0.000 0.458 255 Q N -0.076 119.899 119.800 0.292 0.000 2.436 255 Q HA 0.001 4.337 4.340 -0.006 0.000 0.209 255 Q C 1.497 177.620 176.000 0.206 0.000 0.965 255 Q CA 0.695 56.637 55.803 0.231 0.000 0.910 255 Q CB 0.046 28.871 28.738 0.146 0.000 0.980 255 Q HN 0.274 nan 8.270 nan 0.000 0.491 256 R N -0.964 119.667 120.500 0.217 0.000 2.307 256 R HA 0.024 4.360 4.340 -0.006 0.000 0.199 256 R C -0.076 176.216 176.300 -0.013 0.000 1.000 256 R CA 0.232 56.374 56.100 0.070 0.000 1.023 256 R CB 0.265 30.556 30.300 -0.015 0.000 0.908 256 R HN 0.156 nan 8.270 nan 0.000 0.473 257 Y N 0.161 120.560 120.300 0.166 0.000 2.360 257 Y HA 0.234 4.781 4.550 -0.006 0.000 0.337 257 Y C 0.417 176.568 175.900 0.418 0.000 1.039 257 Y CA -0.632 57.621 58.100 0.255 0.000 1.109 257 Y CB 1.984 40.498 38.460 0.090 0.000 1.201 257 Y HN -0.128 nan 8.280 nan 0.000 0.458 258 T N -0.492 114.417 114.554 0.591 0.000 2.916 258 T HA 0.406 4.753 4.350 -0.006 0.000 0.298 258 T C -1.077 173.634 174.700 0.018 0.000 1.031 258 T CA -0.842 61.425 62.100 0.278 0.000 0.993 258 T CB 0.904 69.793 68.868 0.034 0.000 1.045 258 T HN 0.770 nan 8.240 nan 0.000 0.454 259 c N 3.708 121.971 118.600 -0.561 0.000 2.330 259 c HA 0.708 5.275 4.570 -0.006 0.000 0.344 259 c C -0.532 173.182 174.090 -0.627 0.000 1.273 259 c CA -0.164 55.586 56.329 -0.964 0.000 1.879 259 c CB -1.204 40.476 42.510 -1.383 0.000 2.376 259 c HN 1.045 nan 8.230 nan 0.000 0.534 260 H N 2.700 121.594 119.070 -0.292 0.000 2.489 260 H HA 0.628 5.180 4.556 -0.006 0.000 0.343 260 H C -0.600 174.633 175.328 -0.158 0.000 1.086 260 H CA -0.325 55.628 56.048 -0.159 0.000 1.198 260 H CB 1.671 31.377 29.762 -0.093 0.000 1.490 260 H HN 0.515 nan 8.280 nan 0.000 0.504 261 V N 3.851 123.750 119.914 -0.026 0.000 2.483 261 V HA 0.319 4.436 4.120 -0.006 0.000 0.297 261 V C -0.537 175.543 176.094 -0.024 0.000 1.027 261 V CA -0.811 61.453 62.300 -0.061 0.000 0.855 261 V CB 1.565 33.335 31.823 -0.089 0.000 0.995 261 V HN 0.767 nan 8.190 nan 0.000 0.424 262 Q N 3.973 123.753 119.800 -0.034 0.000 2.330 262 Q HA 0.617 4.953 4.340 -0.006 0.000 0.269 262 Q C -1.096 174.905 176.000 0.002 0.000 1.022 262 Q CA -0.540 55.253 55.803 -0.017 0.000 0.796 262 Q CB 2.455 31.174 28.738 -0.031 0.000 1.271 262 Q HN 0.826 nan 8.270 nan 0.000 0.450 263 H N 1.302 120.318 119.070 -0.091 0.000 3.085 263 H HA 0.039 4.591 4.556 -0.006 0.000 0.356 263 H C -0.165 175.142 175.328 -0.036 0.000 1.178 263 H CA -0.193 55.799 56.048 -0.093 0.000 1.214 263 H CB 2.018 31.702 29.762 -0.130 0.000 1.881 263 H HN 0.892 nan 8.280 nan 0.000 0.538 264 E N 2.463 122.368 120.200 -0.492 0.000 2.160 264 E HA -0.120 4.227 4.350 -0.006 0.000 0.195 264 E C 1.490 178.097 176.600 0.011 0.000 0.991 264 E CA 1.439 57.703 56.400 -0.226 0.000 0.810 264 E CB -0.203 29.329 29.700 -0.280 0.000 0.742 264 E HN 0.801 nan 8.360 nan 0.000 0.466 265 G N 0.706 109.667 108.800 0.269 0.000 2.509 265 G HA2 -0.067 3.890 3.960 -0.006 0.000 0.218 265 G HA3 -0.067 3.890 3.960 -0.006 0.000 0.218 265 G C 0.701 175.720 174.900 0.197 0.000 1.124 265 G CA -0.027 45.262 45.100 0.314 0.000 0.776 265 G HN 0.093 nan 8.290 nan 0.000 0.547 266 L N 0.696 122.021 121.223 0.170 0.000 2.305 266 L HA 0.242 4.579 4.340 -0.006 0.000 0.281 266 L C -1.020 175.890 176.870 0.067 0.000 1.085 266 L CA -1.686 53.216 54.840 0.103 0.000 0.813 266 L CB 1.742 43.851 42.059 0.084 0.000 1.157 266 L HN -0.059 nan 8.230 nan 0.000 0.436 267 P HA -0.085 nan 4.420 nan 0.000 0.216 267 P C -0.495 176.824 177.300 0.031 0.000 1.150 267 P CA 1.384 64.508 63.100 0.040 0.000 0.837 267 P CB 0.268 31.991 31.700 0.037 0.000 0.786 268 K N -1.690 118.729 120.400 0.032 0.000 2.498 268 K HA 0.398 4.715 4.320 -0.006 0.000 0.254 268 K C -2.816 173.800 176.600 0.027 0.000 0.933 268 K CA -2.307 53.996 56.287 0.026 0.000 0.806 268 K CB 1.697 34.211 32.500 0.023 0.000 1.301 268 K HN -0.273 nan 8.250 nan 0.000 0.432 269 P HA -0.024 nan 4.420 nan 0.000 0.264 269 P C -0.941 176.376 177.300 0.027 0.000 1.183 269 P CA 0.193 63.310 63.100 0.028 0.000 0.763 269 P CB 0.403 32.123 31.700 0.033 0.000 0.807 270 L N 2.298 123.528 121.223 0.012 0.000 2.357 270 L HA 0.434 4.770 4.340 -0.006 0.000 0.273 270 L C 0.609 177.445 176.870 -0.057 0.000 1.080 270 L CA -0.202 54.629 54.840 -0.015 0.000 0.803 270 L CB 1.048 43.092 42.059 -0.026 0.000 1.174 270 L HN 0.258 nan 8.230 nan 0.000 0.443 271 T N 3.671 118.171 114.554 -0.091 0.000 2.786 271 T HA 0.687 5.034 4.350 -0.006 0.000 0.283 271 T C -0.505 174.098 174.700 -0.161 0.000 0.992 271 T CA -0.423 61.537 62.100 -0.233 0.000 0.954 271 T CB 1.161 69.924 68.868 -0.174 0.000 0.934 271 T HN 0.146 nan 8.240 nan 0.000 0.440 272 L N 3.477 124.577 121.223 -0.205 0.000 2.341 272 L HA 0.740 5.076 4.340 -0.006 0.000 0.267 272 L C 0.218 177.076 176.870 -0.021 0.000 1.009 272 L CA -0.927 53.862 54.840 -0.086 0.000 0.819 272 L CB 1.791 43.813 42.059 -0.061 0.000 1.323 272 L HN 0.558 nan 8.230 nan 0.000 0.425 273 R N -0.223 120.333 120.500 0.094 0.000 2.888 273 R HA 0.478 4.814 4.340 -0.006 0.000 0.266 273 R C -1.530 174.958 176.300 0.313 0.000 1.020 273 R CA -0.894 55.350 56.100 0.240 0.000 0.963 273 R CB 0.992 31.412 30.300 0.200 0.000 1.197 273 R HN 0.523 nan 8.270 nan 0.000 0.481 274 W N 2.224 123.651 121.300 0.212 0.000 2.264 274 W HA 0.047 4.705 4.660 -0.004 0.000 0.331 274 W C -0.749 175.818 176.519 0.081 0.000 1.364 274 W CA 0.108 57.543 57.345 0.150 0.000 1.253 274 W CB 0.516 30.061 29.460 0.143 0.000 1.215 274 W HN 0.539 nan 8.180 nan 0.000 0.561 275 E N 7.305 127.257 120.200 -0.414 0.000 2.183 275 E HA 0.216 4.563 4.350 -0.006 0.000 0.250 275 E C -1.783 174.295 176.600 -0.870 0.000 0.901 275 E CA -1.688 54.408 56.400 -0.507 0.000 0.741 275 E CB 0.595 30.183 29.700 -0.186 0.000 1.182 275 E HN 0.241 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.402 63.100 -1.164 0.000 0.800 276 P CB 0.000 31.122 31.700 -0.963 0.000 0.726