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 2wfm_1_E DATA FIRST_RESID 9 DATA SEQUENCE QQKHFVLVHG GCLGAWIWYK LKPLLESAGH KVTAVDLSAA GINPRRLDEI DATA SEQUENCE HTFRDYSEPL MEVMASIPPD EKVVLLGHSF GGMSLGLAME TYPEKISVAV DATA SEQUENCE FMSAMMPDPN HSLTYPFEKY NEKCPADMML DSQFSTYGNP ENPGMSMILG DATA SEQUENCE PQFMALKMFQ NCSVEDLELA KMLTRPGSLF FQDLAKAKKF STERYGSVKR DATA SEQUENCE AYIFCNEDKS FPVEFQKWFV ESVGADKVKE IKEADAMGML SQPREVCKCL DATA SEQUENCE LDISD 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.038 176.000 0.064 0.000 1.003 9 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 9 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 10 Q N 1.636 121.460 119.800 0.041 0.000 2.364 10 Q HA 0.121 4.465 4.340 0.008 0.000 0.267 10 Q C -0.855 175.228 176.000 0.138 0.000 0.999 10 Q CA 0.439 56.291 55.803 0.081 0.000 0.886 10 Q CB 0.630 29.364 28.738 -0.006 0.000 1.243 10 Q HN 0.242 nan 8.270 nan 0.000 0.415 11 K N 2.744 123.353 120.400 0.348 0.000 2.208 11 K HA 0.258 4.583 4.320 0.008 0.000 0.247 11 K C -0.866 175.725 176.600 -0.015 0.000 0.953 11 K CA -0.636 55.635 56.287 -0.027 0.000 0.837 11 K CB 1.530 33.757 32.500 -0.455 0.000 1.131 11 K HN 0.701 nan 8.250 nan 0.000 0.431 12 H N 1.572 120.454 119.070 -0.314 0.000 2.551 12 H HA 0.345 4.906 4.556 0.008 0.000 0.321 12 H C -1.186 173.902 175.328 -0.400 0.000 1.028 12 H CA -0.677 55.245 56.048 -0.211 0.000 1.215 12 H CB 0.417 30.082 29.762 -0.161 0.000 1.414 12 H HN 0.293 nan 8.280 nan 0.000 0.480 13 F N 4.944 124.978 119.950 0.139 0.000 2.385 13 F HA 0.207 4.739 4.527 0.008 0.000 0.360 13 F C -0.229 175.488 175.800 -0.138 0.000 1.122 13 F CA -0.846 57.099 58.000 -0.091 0.000 1.090 13 F CB 1.497 40.404 39.000 -0.155 0.000 1.150 13 F HN 0.281 nan 8.300 nan 0.000 0.472 14 V N 5.922 125.739 119.914 -0.161 0.000 2.322 14 V HA 0.179 4.304 4.120 0.008 0.000 0.258 14 V C 0.170 176.088 176.094 -0.293 0.000 1.074 14 V CA -0.553 61.610 62.300 -0.228 0.000 0.909 14 V CB -0.016 31.624 31.823 -0.305 0.000 1.090 14 V HN 0.524 nan 8.190 nan 0.000 0.486 15 L N 5.336 126.304 121.223 -0.425 0.000 2.360 15 L HA 0.440 4.785 4.340 0.008 0.000 0.276 15 L C -0.299 176.282 176.870 -0.481 0.000 1.121 15 L CA -0.240 54.103 54.840 -0.827 0.000 0.845 15 L CB 1.005 42.087 42.059 -1.627 0.000 1.143 15 L HN 0.316 nan 8.230 nan 0.000 0.452 16 V N 2.584 122.380 119.914 -0.196 0.000 2.376 16 V HA 0.214 4.339 4.120 0.008 0.000 0.287 16 V C -0.085 176.211 176.094 0.337 0.000 1.015 16 V CA -0.892 61.426 62.300 0.029 0.000 0.834 16 V CB 1.053 32.806 31.823 -0.116 0.000 1.001 16 V HN 0.824 nan 8.190 nan 0.000 0.428 17 H N 2.413 121.762 119.070 0.466 0.000 2.671 17 H HA 0.679 5.240 4.556 0.008 0.000 0.372 17 H C 0.681 176.225 175.328 0.359 0.000 1.227 17 H CA 0.214 56.492 56.048 0.383 0.000 1.426 17 H CB 0.596 30.430 29.762 0.121 0.000 1.480 17 H HN 0.674 nan 8.280 nan 0.000 0.611 18 G N -0.336 108.839 108.800 0.626 0.000 2.621 18 G HA2 0.403 4.368 3.960 0.008 0.000 0.271 18 G HA3 0.403 4.368 3.960 0.008 0.000 0.271 18 G C 0.251 175.472 174.900 0.534 0.000 1.236 18 G CA -0.570 44.758 45.100 0.380 0.000 0.958 18 G HN 0.907 nan 8.290 nan 0.000 0.512 19 G N -2.637 106.455 108.800 0.487 0.000 2.441 19 G HA2 0.367 4.332 3.960 0.008 0.000 0.243 19 G HA3 0.367 4.332 3.960 0.008 0.000 0.243 19 G C 0.809 175.920 174.900 0.351 0.000 1.281 19 G CA 0.573 45.958 45.100 0.475 0.000 0.854 19 G HN 1.422 nan 8.290 nan 0.000 0.560 20 C N 0.102 119.598 119.300 0.326 0.000 4.400 20 C HA -0.152 4.313 4.460 0.008 0.000 0.275 20 C C 1.047 176.209 174.990 0.288 0.000 1.391 20 C CA 0.689 59.861 59.018 0.257 0.000 1.816 20 C CB -2.953 24.905 27.740 0.196 0.000 1.404 20 C HN 0.655 nan 8.230 nan 0.000 0.754 21 L N -0.953 120.430 121.223 0.266 0.000 2.305 21 L HA 0.944 5.289 4.340 0.008 0.000 0.261 21 L C 0.778 177.451 176.870 -0.328 0.000 1.100 21 L CA -0.013 54.874 54.840 0.078 0.000 1.073 21 L CB 0.959 42.959 42.059 -0.098 0.000 1.656 21 L HN 0.316 nan 8.230 nan 0.000 0.536 22 G N -1.729 106.589 108.800 -0.804 0.000 2.663 22 G HA2 0.494 4.459 3.960 0.008 0.000 0.299 22 G HA3 0.494 4.459 3.960 0.008 0.000 0.299 22 G C -0.017 174.480 174.900 -0.673 0.000 1.372 22 G CA 0.070 44.665 45.100 -0.841 0.000 0.781 22 G HN 0.643 nan 8.290 nan 0.000 0.491 23 A N -0.075 122.686 122.820 -0.099 0.000 1.940 23 A HA -0.010 4.315 4.320 0.008 0.000 0.219 23 A C 2.017 179.688 177.584 0.146 0.000 1.176 23 A CA 2.213 54.386 52.037 0.228 0.000 0.631 23 A CB -1.118 18.047 19.000 0.277 0.000 0.814 23 A HN 1.212 nan 8.150 nan 0.000 0.446 24 W N 1.351 122.704 121.300 0.088 0.000 2.316 24 W HA -0.268 4.395 4.660 0.006 0.000 0.279 24 W C 1.445 178.028 176.519 0.106 0.000 1.208 24 W CA 1.274 58.659 57.345 0.067 0.000 1.182 24 W CB -1.207 28.233 29.460 -0.033 0.000 1.134 24 W HN 0.573 nan 8.180 nan 0.000 0.560 25 I N -2.672 117.487 120.570 -0.685 0.000 2.614 25 I HA -0.045 4.130 4.170 0.008 0.000 0.258 25 I C 1.564 177.466 176.117 -0.359 0.000 1.189 25 I CA 1.170 62.036 61.300 -0.725 0.000 1.462 25 I CB -1.007 36.226 38.000 -1.278 0.000 1.092 25 I HN -0.142 nan 8.210 nan 0.000 0.442 26 W N 0.886 122.172 121.300 -0.022 0.000 3.388 26 W HA 0.149 4.817 4.660 0.013 0.000 0.324 26 W C 2.073 178.622 176.519 0.050 0.000 1.250 26 W CA -0.581 56.748 57.345 -0.026 0.000 1.809 26 W CB -0.437 29.003 29.460 -0.033 0.000 1.083 26 W HN 0.300 nan 8.180 nan 0.000 0.685 27 Y N 0.328 120.736 120.300 0.180 0.000 2.403 27 Y HA -0.086 4.468 4.550 0.007 0.000 0.291 27 Y C 1.651 177.620 175.900 0.114 0.000 1.143 27 Y CA 1.335 59.528 58.100 0.155 0.000 1.257 27 Y CB -0.514 38.043 38.460 0.162 0.000 0.984 27 Y HN -0.095 nan 8.280 nan 0.000 0.550 28 K N -0.110 120.038 120.400 -0.421 0.000 2.242 28 K HA 0.067 4.392 4.320 0.008 0.000 0.200 28 K C 1.743 178.274 176.600 -0.114 0.000 1.050 28 K CA 0.765 56.847 56.287 -0.341 0.000 0.981 28 K CB -0.049 32.189 32.500 -0.437 0.000 0.795 28 K HN 0.255 nan 8.250 nan 0.000 0.477 29 L N 2.089 123.297 121.223 -0.024 0.000 2.095 29 L HA -0.015 4.330 4.340 0.008 0.000 0.204 29 L C 2.125 178.981 176.870 -0.024 0.000 1.080 29 L CA 1.782 56.621 54.840 -0.002 0.000 0.759 29 L CB -0.311 41.805 42.059 0.096 0.000 0.914 29 L HN -0.042 nan 8.230 nan 0.000 0.439 30 K N -0.171 120.246 120.400 0.028 0.000 2.009 30 K HA -0.132 4.193 4.320 0.008 0.000 0.210 30 K C -0.594 176.010 176.600 0.006 0.000 1.049 30 K CA 2.011 58.305 56.287 0.012 0.000 0.929 30 K CB -1.085 31.459 32.500 0.074 0.000 0.714 30 K HN 0.279 nan 8.250 nan 0.000 0.440 31 P HA -0.154 nan 4.420 nan 0.000 0.219 31 P C 1.045 178.341 177.300 -0.007 0.000 1.146 31 P CA 1.221 64.329 63.100 0.012 0.000 0.808 31 P CB 0.004 31.713 31.700 0.016 0.000 0.779 32 L N -1.737 119.470 121.223 -0.026 0.000 2.131 32 L HA -0.071 4.274 4.340 0.008 0.000 0.206 32 L C 2.501 179.348 176.870 -0.037 0.000 1.087 32 L CA 0.991 55.809 54.840 -0.036 0.000 0.767 32 L CB -0.820 41.206 42.059 -0.055 0.000 0.917 32 L HN -0.063 nan 8.230 nan 0.000 0.441 33 L N -0.415 120.768 121.223 -0.067 0.000 2.093 33 L HA -0.179 4.166 4.340 0.008 0.000 0.208 33 L C 2.466 179.380 176.870 0.074 0.000 1.085 33 L CA 1.236 56.036 54.840 -0.066 0.000 0.755 33 L CB -0.337 41.592 42.059 -0.217 0.000 0.904 33 L HN 0.280 nan 8.230 nan 0.000 0.435 34 E N -0.539 119.682 120.200 0.035 0.000 2.107 34 E HA -0.126 4.229 4.350 0.008 0.000 0.191 34 E C 2.226 178.830 176.600 0.006 0.000 0.982 34 E CA 1.186 57.605 56.400 0.032 0.000 0.809 34 E CB 0.010 29.721 29.700 0.019 0.000 0.756 34 E HN 0.334 nan 8.360 nan 0.000 0.459 35 S N 0.824 116.526 115.700 0.004 0.000 2.469 35 S HA -0.079 4.395 4.470 0.008 0.000 0.238 35 S C 1.885 176.479 174.600 -0.010 0.000 0.998 35 S CA 0.776 58.972 58.200 -0.006 0.000 0.957 35 S CB 0.041 63.239 63.200 -0.004 0.000 0.764 35 S HN 0.316 nan 8.310 nan 0.000 0.514 36 A N 0.415 123.246 122.820 0.017 0.000 2.238 36 A HA 0.506 4.831 4.320 0.008 0.000 0.208 36 A C 1.578 179.053 177.584 -0.182 0.000 1.177 36 A CA 0.684 52.734 52.037 0.022 0.000 0.804 36 A CB -0.523 18.592 19.000 0.191 0.000 0.823 36 A HN 0.840 nan 8.150 nan 0.000 0.482 37 G N -1.381 107.302 108.800 -0.194 0.000 2.138 37 G HA2 -0.169 3.795 3.960 0.008 0.000 0.193 37 G HA3 -0.169 3.795 3.960 0.008 0.000 0.193 37 G C -0.150 174.522 174.900 -0.380 0.000 0.998 37 G CA 0.203 45.125 45.100 -0.296 0.000 0.668 37 G HN 0.748 nan 8.290 nan 0.000 0.516 38 H N -0.388 118.718 119.070 0.059 0.000 2.651 38 H HA 0.700 5.261 4.556 0.008 0.000 0.353 38 H C 0.263 175.636 175.328 0.076 0.000 1.178 38 H CA -0.558 55.561 56.048 0.119 0.000 1.224 38 H CB 1.438 31.391 29.762 0.319 0.000 1.702 38 H HN 0.160 nan 8.280 nan 0.000 0.550 39 K N 1.286 121.799 120.400 0.189 0.000 2.118 39 K HA 0.521 4.845 4.320 0.008 0.000 0.267 39 K C -1.341 175.343 176.600 0.140 0.000 0.991 39 K CA -0.542 55.753 56.287 0.013 0.000 0.916 39 K CB 0.827 33.175 32.500 -0.253 0.000 1.041 39 K HN 0.328 nan 8.250 nan 0.000 0.455 40 V N 2.519 122.473 119.914 0.066 0.000 2.686 40 V HA 0.269 4.394 4.120 0.008 0.000 0.306 40 V C -0.893 175.253 176.094 0.086 0.000 1.065 40 V CA -0.860 61.519 62.300 0.132 0.000 0.894 40 V CB 2.120 33.977 31.823 0.056 0.000 1.004 40 V HN 0.846 nan 8.190 nan 0.000 0.424 41 T N 4.051 118.695 114.554 0.151 0.000 2.791 41 T HA 0.654 5.009 4.350 0.008 0.000 0.288 41 T C 0.004 174.686 174.700 -0.031 0.000 0.999 41 T CA -0.239 61.915 62.100 0.091 0.000 0.952 41 T CB 1.384 70.357 68.868 0.175 0.000 0.938 41 T HN 0.907 nan 8.240 nan 0.000 0.444 42 A N 3.510 126.320 122.820 -0.018 0.000 2.253 42 A HA 0.673 4.998 4.320 0.008 0.000 0.316 42 A C 0.235 177.864 177.584 0.074 0.000 1.327 42 A CA -0.667 51.352 52.037 -0.030 0.000 0.917 42 A CB 0.430 19.471 19.000 0.068 0.000 1.162 42 A HN 0.725 nan 8.150 nan 0.000 0.535 43 V N 2.737 122.691 119.914 0.065 0.000 2.686 43 V HA 0.377 4.502 4.120 0.008 0.000 0.295 43 V C -0.727 175.505 176.094 0.231 0.000 1.057 43 V CA -0.512 61.840 62.300 0.087 0.000 1.012 43 V CB 1.398 33.210 31.823 -0.018 0.000 1.006 43 V HN 0.814 nan 8.190 nan 0.000 0.477 44 D N 5.338 125.847 120.400 0.180 0.000 2.233 44 D HA 0.449 5.094 4.640 0.008 0.000 0.240 44 D C -0.134 176.281 176.300 0.193 0.000 1.074 44 D CA 0.082 54.231 54.000 0.247 0.000 0.838 44 D CB 1.748 42.632 40.800 0.140 0.000 1.124 44 D HN 0.478 nan 8.370 nan 0.000 0.475 45 L N 0.680 122.092 121.223 0.316 0.000 2.454 45 L HA 0.280 4.625 4.340 0.008 0.000 0.256 45 L C 0.951 177.775 176.870 -0.077 0.000 1.136 45 L CA -0.746 53.988 54.840 -0.177 0.000 0.804 45 L CB 0.654 42.236 42.059 -0.795 0.000 1.181 45 L HN 0.180 nan 8.230 nan 0.000 0.469 46 S N 1.118 116.724 115.700 -0.158 0.000 2.563 46 S HA 0.132 4.607 4.470 0.008 0.000 0.294 46 S C 0.834 175.556 174.600 0.205 0.000 1.279 46 S CA 0.327 58.557 58.200 0.050 0.000 1.069 46 S CB 0.483 63.721 63.200 0.063 0.000 0.828 46 S HN 0.873 nan 8.310 nan 0.000 0.497 47 A N 1.079 123.992 122.820 0.154 0.000 2.799 47 A HA -0.032 4.293 4.320 0.008 0.000 0.287 47 A C 0.463 178.173 177.584 0.210 0.000 1.484 47 A CA 0.831 52.965 52.037 0.161 0.000 0.813 47 A CB -1.969 17.122 19.000 0.152 0.000 1.009 47 A HN 1.500 nan 8.150 nan 0.000 0.545 48 A N -1.449 121.498 122.820 0.212 0.000 2.380 48 A HA 0.966 5.291 4.320 0.008 0.000 0.315 48 A C 1.525 179.180 177.584 0.119 0.000 1.101 48 A CA 0.902 53.062 52.037 0.205 0.000 0.771 48 A CB 0.708 19.896 19.000 0.313 0.000 1.287 48 A HN 2.590 nan 8.150 nan 0.000 0.436 49 G N 0.336 109.215 108.800 0.132 0.000 2.574 49 G HA2 -0.218 3.746 3.960 0.008 0.000 0.286 49 G HA3 -0.218 3.746 3.960 0.008 0.000 0.286 49 G C 0.652 175.625 174.900 0.122 0.000 1.212 49 G CA 1.032 46.251 45.100 0.197 0.000 0.979 49 G HN 2.150 nan 8.290 nan 0.000 0.557 50 I N -0.227 120.407 120.570 0.105 0.000 3.858 50 I HA 0.358 4.533 4.170 0.008 0.000 0.325 50 I C 0.663 176.815 176.117 0.059 0.000 1.403 50 I CA -0.159 61.178 61.300 0.062 0.000 1.169 50 I CB -0.134 37.892 38.000 0.043 0.000 1.077 50 I HN 0.414 nan 8.210 nan 0.000 0.403 51 N N 3.277 122.021 118.700 0.074 0.000 2.454 51 N HA 0.074 4.819 4.740 0.008 0.000 0.260 51 N C -1.475 174.068 175.510 0.054 0.000 1.218 51 N CA -0.916 52.173 53.050 0.065 0.000 0.904 51 N CB 1.288 39.821 38.487 0.077 0.000 1.065 51 N HN 0.054 nan 8.380 nan 0.000 0.462 52 P HA 0.015 nan 4.420 nan 0.000 0.225 52 P C -0.056 177.267 177.300 0.038 0.000 1.156 52 P CA 0.786 63.907 63.100 0.035 0.000 0.787 52 P CB 0.214 31.931 31.700 0.029 0.000 0.802 53 R N 1.226 121.754 120.500 0.047 0.000 2.543 53 R HA 0.206 4.550 4.340 0.008 0.000 0.277 53 R C 0.638 176.968 176.300 0.051 0.000 1.074 53 R CA 0.003 56.133 56.100 0.050 0.000 1.076 53 R CB 0.210 30.547 30.300 0.061 0.000 0.993 53 R HN 0.248 nan 8.270 nan 0.000 0.459 54 R N 1.184 121.706 120.500 0.037 0.000 2.560 54 R HA 0.104 4.449 4.340 0.008 0.000 0.270 54 R C 1.462 177.766 176.300 0.007 0.000 1.074 54 R CA -0.691 55.420 56.100 0.018 0.000 1.140 54 R CB 0.385 30.691 30.300 0.010 0.000 1.073 54 R HN 0.384 nan 8.270 nan 0.000 0.527 55 L N 1.925 123.123 121.223 -0.042 0.000 2.056 55 L HA -0.182 4.163 4.340 0.008 0.000 0.207 55 L C 1.381 178.126 176.870 -0.208 0.000 1.078 55 L CA 2.125 56.893 54.840 -0.121 0.000 0.749 55 L CB -0.499 41.406 42.059 -0.258 0.000 0.901 55 L HN 0.809 nan 8.230 nan 0.000 0.433 56 D N -0.449 119.844 120.400 -0.179 0.000 2.311 56 D HA -0.280 4.365 4.640 0.008 0.000 0.212 56 D C 1.407 177.731 176.300 0.040 0.000 0.972 56 D CA 1.381 55.373 54.000 -0.013 0.000 0.887 56 D CB -0.580 40.259 40.800 0.065 0.000 0.915 56 D HN 0.749 nan 8.370 nan 0.000 0.497 57 E N 0.165 120.345 120.200 -0.033 0.000 2.437 57 E HA 0.184 4.538 4.350 0.008 0.000 0.195 57 E C -0.137 176.374 176.600 -0.149 0.000 1.029 57 E CA -0.413 55.965 56.400 -0.037 0.000 0.948 57 E CB -0.021 29.714 29.700 0.059 0.000 1.082 57 E HN 0.289 nan 8.360 nan 0.000 0.456 58 I N 1.977 122.406 120.570 -0.235 0.000 2.439 58 I HA 0.203 4.378 4.170 0.008 0.000 0.283 58 I C 0.194 176.367 176.117 0.094 0.000 1.023 58 I CA -0.741 60.552 61.300 -0.011 0.000 1.100 58 I CB 1.296 39.415 38.000 0.198 0.000 1.238 58 I HN 0.189 nan 8.210 nan 0.000 0.445 59 H N 2.823 122.141 119.070 0.415 0.000 2.885 59 H HA 0.173 4.734 4.556 0.008 0.000 0.260 59 H C 0.412 175.998 175.328 0.429 0.000 0.985 59 H CA 0.226 56.528 56.048 0.422 0.000 1.210 59 H CB 0.884 30.780 29.762 0.224 0.000 1.466 59 H HN 0.477 nan 8.280 nan 0.000 0.493 60 T N -2.152 112.595 114.554 0.320 0.000 2.856 60 T HA 0.179 4.534 4.350 0.008 0.000 0.283 60 T C 0.800 175.384 174.700 -0.192 0.000 1.008 60 T CA -0.806 61.385 62.100 0.152 0.000 0.997 60 T CB 1.753 70.707 68.868 0.144 0.000 0.992 60 T HN -0.029 nan 8.240 nan 0.000 0.454 61 F N 1.986 121.732 119.950 -0.341 0.000 2.202 61 F HA -0.036 4.495 4.527 0.007 0.000 0.301 61 F C 2.562 178.289 175.800 -0.122 0.000 1.082 61 F CA 1.367 59.138 58.000 -0.381 0.000 1.313 61 F CB -0.110 38.850 39.000 -0.066 0.000 1.024 61 F HN 0.675 nan 8.300 nan 0.000 0.495 62 R N 0.238 120.743 120.500 0.009 0.000 2.081 62 R HA -0.175 4.170 4.340 0.008 0.000 0.235 62 R C 1.838 178.078 176.300 -0.101 0.000 1.131 62 R CA 2.110 58.192 56.100 -0.030 0.000 0.960 62 R CB -0.487 29.853 30.300 0.066 0.000 0.856 62 R HN 0.215 nan 8.270 nan 0.000 0.436 63 D N -0.663 119.697 120.400 -0.068 0.000 2.117 63 D HA -0.204 4.441 4.640 0.008 0.000 0.197 63 D C 1.493 177.741 176.300 -0.087 0.000 0.987 63 D CA 1.209 55.184 54.000 -0.042 0.000 0.829 63 D CB -0.352 40.466 40.800 0.029 0.000 0.961 63 D HN 0.281 nan 8.370 nan 0.000 0.460 64 Y N 1.169 121.253 120.300 -0.359 0.000 2.181 64 Y HA -0.129 4.426 4.550 0.008 0.000 0.288 64 Y C 2.088 177.774 175.900 -0.357 0.000 1.146 64 Y CA 1.346 59.233 58.100 -0.355 0.000 1.164 64 Y CB -0.158 37.930 38.460 -0.620 0.000 0.982 64 Y HN -0.155 nan 8.280 nan 0.000 0.515 65 S N -0.173 115.176 115.700 -0.586 0.000 2.562 65 S HA -0.055 4.420 4.470 0.008 0.000 0.221 65 S C 1.630 176.042 174.600 -0.314 0.000 0.975 65 S CA 0.636 58.493 58.200 -0.572 0.000 0.918 65 S CB -0.193 62.637 63.200 -0.616 0.000 0.772 65 S HN 0.545 nan 8.310 nan 0.000 0.531 66 E N 2.698 122.763 120.200 -0.224 0.000 2.114 66 E HA -0.165 4.190 4.350 0.008 0.000 0.199 66 E C -1.119 175.413 176.600 -0.112 0.000 1.008 66 E CA 2.012 58.339 56.400 -0.121 0.000 0.810 66 E CB -0.998 28.658 29.700 -0.072 0.000 0.739 66 E HN 0.337 nan 8.360 nan 0.000 0.456 67 P HA -0.069 nan 4.420 nan 0.000 0.223 67 P C 1.248 178.478 177.300 -0.117 0.000 1.151 67 P CA 0.787 63.825 63.100 -0.103 0.000 0.787 67 P CB -0.033 31.613 31.700 -0.090 0.000 0.788 68 L N -2.117 119.010 121.223 -0.160 0.000 2.395 68 L HA 0.059 4.404 4.340 0.008 0.000 0.218 68 L C 1.736 178.527 176.870 -0.132 0.000 1.130 68 L CA 1.742 56.488 54.840 -0.157 0.000 0.826 68 L CB -0.878 41.067 42.059 -0.191 0.000 0.941 68 L HN -0.140 nan 8.230 nan 0.000 0.451 69 M N -1.058 118.485 119.600 -0.094 0.000 2.388 69 M HA 0.006 4.491 4.480 0.008 0.000 0.265 69 M C 1.896 178.143 176.300 -0.088 0.000 1.088 69 M CA 0.978 56.258 55.300 -0.034 0.000 1.134 69 M CB -0.862 31.768 32.600 0.050 0.000 1.384 69 M HN 0.333 nan 8.290 nan 0.000 0.447 70 E N -0.167 119.981 120.200 -0.086 0.000 2.285 70 E HA -0.047 4.308 4.350 0.008 0.000 0.194 70 E C 2.122 178.653 176.600 -0.116 0.000 0.997 70 E CA 0.510 56.862 56.400 -0.081 0.000 0.845 70 E CB 0.243 29.912 29.700 -0.053 0.000 0.782 70 E HN 0.220 nan 8.360 nan 0.000 0.491 71 V N 1.156 120.986 119.914 -0.139 0.000 2.346 71 V HA -0.235 3.890 4.120 0.008 0.000 0.244 71 V C 2.215 178.160 176.094 -0.248 0.000 1.037 71 V CA 1.157 63.363 62.300 -0.157 0.000 1.029 71 V CB -0.267 31.468 31.823 -0.146 0.000 0.663 71 V HN 0.292 nan 8.190 nan 0.000 0.454 72 M N 0.665 120.055 119.600 -0.351 0.000 2.088 72 M HA -0.206 4.278 4.480 0.008 0.000 0.256 72 M C 2.291 178.161 176.300 -0.717 0.000 1.071 72 M CA 2.420 57.348 55.300 -0.621 0.000 1.097 72 M CB -1.826 30.218 32.600 -0.927 0.000 1.315 72 M HN 0.380 nan 8.290 nan 0.000 0.406 73 A N -0.163 122.308 122.820 -0.581 0.000 2.216 73 A HA -0.028 4.297 4.320 0.008 0.000 0.214 73 A C 2.202 179.674 177.584 -0.187 0.000 1.160 73 A CA 1.711 53.549 52.037 -0.331 0.000 0.725 73 A CB -0.770 18.158 19.000 -0.120 0.000 0.784 73 A HN 0.653 nan 8.150 nan 0.000 0.472 74 S N -1.154 114.434 115.700 -0.187 0.000 2.539 74 S HA 0.322 4.797 4.470 0.008 0.000 0.221 74 S C 0.342 174.885 174.600 -0.095 0.000 0.987 74 S CA -0.446 57.690 58.200 -0.107 0.000 0.929 74 S CB -0.448 62.705 63.200 -0.079 0.000 0.832 74 S HN 0.310 nan 8.310 nan 0.000 0.492 75 I N 4.272 124.756 120.570 -0.142 0.000 2.588 75 I HA 0.267 4.441 4.170 0.008 0.000 0.283 75 I C -1.907 174.164 176.117 -0.077 0.000 1.119 75 I CA -2.096 59.138 61.300 -0.110 0.000 1.419 75 I CB 0.543 38.444 38.000 -0.165 0.000 1.394 75 I HN 0.150 nan 8.210 nan 0.000 0.562 76 P HA 0.184 nan 4.420 nan 0.000 0.274 76 P C -2.345 174.934 177.300 -0.035 0.000 1.237 76 P CA -1.541 61.538 63.100 -0.035 0.000 0.793 76 P CB 0.193 31.878 31.700 -0.026 0.000 0.977 77 P HA -0.171 nan 4.420 nan 0.000 0.217 77 P C 0.899 178.185 177.300 -0.024 0.000 1.148 77 P CA 1.571 64.658 63.100 -0.021 0.000 0.828 77 P CB 0.057 31.748 31.700 -0.015 0.000 0.783 78 D N -1.213 119.172 120.400 -0.025 0.000 2.240 78 D HA 0.016 4.661 4.640 0.008 0.000 0.206 78 D C 0.797 177.077 176.300 -0.034 0.000 0.963 78 D CA 0.645 54.629 54.000 -0.026 0.000 0.863 78 D CB 0.090 40.876 40.800 -0.023 0.000 0.973 78 D HN 0.320 nan 8.370 nan 0.000 0.501 79 E N 0.566 120.744 120.200 -0.037 0.000 2.351 79 E HA 0.405 4.760 4.350 0.008 0.000 0.255 79 E C -0.123 176.436 176.600 -0.068 0.000 1.188 79 E CA -0.184 56.189 56.400 -0.044 0.000 0.940 79 E CB 1.211 30.895 29.700 -0.026 0.000 1.094 79 E HN -0.192 nan 8.360 nan 0.000 0.474 80 K N 0.447 120.794 120.400 -0.088 0.000 2.525 80 K HA 0.311 4.636 4.320 0.008 0.000 0.254 80 K C -1.344 175.143 176.600 -0.189 0.000 0.934 80 K CA -0.617 55.592 56.287 -0.130 0.000 0.802 80 K CB 2.170 34.599 32.500 -0.118 0.000 1.295 80 K HN 0.350 nan 8.250 nan 0.000 0.433 81 V N -0.627 119.134 119.914 -0.255 0.000 2.713 81 V HA 0.611 4.736 4.120 0.008 0.000 0.307 81 V C -0.298 175.588 176.094 -0.346 0.000 1.052 81 V CA -0.768 61.313 62.300 -0.365 0.000 0.967 81 V CB 1.713 33.250 31.823 -0.476 0.000 1.019 81 V HN 0.395 nan 8.190 nan 0.000 0.459 82 V N 4.948 124.599 119.914 -0.440 0.000 2.383 82 V HA 0.400 4.525 4.120 0.008 0.000 0.275 82 V C 0.184 176.112 176.094 -0.277 0.000 1.036 82 V CA -0.324 61.754 62.300 -0.371 0.000 0.889 82 V CB 0.958 32.458 31.823 -0.539 0.000 0.985 82 V HN 0.764 nan 8.190 nan 0.000 0.459 83 L N 5.593 126.665 121.223 -0.251 0.000 2.312 83 L HA 0.549 4.894 4.340 0.008 0.000 0.281 83 L C -0.495 176.215 176.870 -0.266 0.000 1.070 83 L CA -0.529 54.151 54.840 -0.266 0.000 0.805 83 L CB 1.459 43.340 42.059 -0.296 0.000 1.174 83 L HN 0.478 nan 8.230 nan 0.000 0.434 84 L N 2.770 123.826 121.223 -0.278 0.000 2.377 84 L HA 0.631 4.976 4.340 0.008 0.000 0.270 84 L C 0.024 176.754 176.870 -0.234 0.000 0.991 84 L CA 0.063 54.737 54.840 -0.277 0.000 0.851 84 L CB 1.325 43.221 42.059 -0.272 0.000 1.218 84 L HN 0.514 nan 8.230 nan 0.000 0.420 85 G N 2.329 110.962 108.800 -0.279 0.000 2.356 85 G HA2 0.429 4.394 3.960 0.008 0.000 0.298 85 G HA3 0.429 4.394 3.960 0.008 0.000 0.298 85 G C -1.363 173.581 174.900 0.073 0.000 1.145 85 G CA -0.304 44.721 45.100 -0.125 0.000 0.850 85 G HN 0.886 nan 8.290 nan 0.000 0.487 86 H N 1.248 120.390 119.070 0.120 0.000 2.489 86 H HA 0.568 5.128 4.556 0.007 0.000 0.343 86 H C 0.755 176.173 175.328 0.149 0.000 1.086 86 H CA 0.415 56.535 56.048 0.120 0.000 1.198 86 H CB 1.637 31.487 29.762 0.148 0.000 1.490 86 H HN 0.904 nan 8.280 nan 0.000 0.504 87 S N 3.271 118.815 115.700 -0.260 0.000 4.110 87 S HA -0.391 4.084 4.470 0.008 0.000 0.573 87 S C 1.276 175.981 174.600 0.175 0.000 1.936 87 S CA 1.565 59.695 58.200 -0.117 0.000 4.227 87 S CB -1.538 61.438 63.200 -0.372 0.000 0.327 87 S HN 0.773 nan 8.310 nan 0.000 0.532 88 F N 3.077 123.071 119.950 0.074 0.000 2.154 88 F HA 0.086 4.619 4.527 0.009 0.000 0.301 88 F C 2.469 178.453 175.800 0.307 0.000 1.087 88 F CA 2.458 60.600 58.000 0.237 0.000 1.274 88 F CB -1.343 37.803 39.000 0.244 0.000 1.009 88 F HN 0.591 nan 8.300 nan 0.000 0.485 89 G N -0.456 108.435 108.800 0.152 0.000 2.549 89 G HA2 -0.274 3.691 3.960 0.008 0.000 0.222 89 G HA3 -0.274 3.691 3.960 0.008 0.000 0.222 89 G C 1.929 176.869 174.900 0.066 0.000 1.100 89 G CA 0.810 45.931 45.100 0.034 0.000 0.739 89 G HN 0.648 nan 8.290 nan 0.000 0.577 90 G N 0.151 109.063 108.800 0.186 0.000 2.470 90 G HA2 -0.129 3.836 3.960 0.008 0.000 0.220 90 G HA3 -0.129 3.836 3.960 0.008 0.000 0.220 90 G C 1.697 176.874 174.900 0.462 0.000 1.121 90 G CA 0.779 46.121 45.100 0.403 0.000 0.766 90 G HN 0.349 nan 8.290 nan 0.000 0.553 91 M N 0.609 120.375 119.600 0.277 0.000 2.349 91 M HA 0.131 4.616 4.480 0.008 0.000 0.266 91 M C 2.531 179.130 176.300 0.498 0.000 1.076 91 M CA 0.654 56.123 55.300 0.281 0.000 1.126 91 M CB -0.441 32.129 32.600 -0.050 0.000 1.392 91 M HN 0.158 nan 8.290 nan 0.000 0.440 92 S N 0.607 116.530 115.700 0.371 0.000 2.388 92 S HA 0.014 4.489 4.470 0.008 0.000 0.223 92 S C 1.810 176.466 174.600 0.094 0.000 1.034 92 S CA 0.405 58.725 58.200 0.200 0.000 0.963 92 S CB 0.011 63.154 63.200 -0.095 0.000 0.827 92 S HN 0.195 nan 8.310 nan 0.000 0.481 93 L N 1.912 123.155 121.223 0.034 0.000 1.965 93 L HA -0.171 4.174 4.340 0.008 0.000 0.226 93 L C 2.639 179.540 176.870 0.052 0.000 1.083 93 L CA 2.251 57.062 54.840 -0.048 0.000 0.790 93 L CB -1.600 40.313 42.059 -0.242 0.000 0.898 93 L HN 0.395 nan 8.230 nan 0.000 0.439 94 G N -0.763 108.199 108.800 0.270 0.000 2.679 94 G HA2 -0.381 3.584 3.960 0.008 0.000 0.222 94 G HA3 -0.381 3.584 3.960 0.008 0.000 0.222 94 G C 1.629 176.324 174.900 -0.342 0.000 1.164 94 G CA 1.539 46.760 45.100 0.200 0.000 0.769 94 G HN 0.357 nan 8.290 nan 0.000 0.610 95 L N 1.328 122.536 121.223 -0.025 0.000 2.017 95 L HA 0.177 4.522 4.340 0.008 0.000 0.208 95 L C 3.212 180.059 176.870 -0.039 0.000 1.073 95 L CA 2.226 57.077 54.840 0.019 0.000 0.745 95 L CB -0.943 41.310 42.059 0.323 0.000 0.894 95 L HN 0.301 nan 8.230 nan 0.000 0.432 96 A N -0.521 122.295 122.820 -0.006 0.000 1.892 96 A HA -0.317 4.007 4.320 0.008 0.000 0.218 96 A C 2.238 179.807 177.584 -0.025 0.000 1.188 96 A CA 2.692 54.743 52.037 0.023 0.000 0.631 96 A CB -0.650 18.327 19.000 -0.038 0.000 0.822 96 A HN 0.557 nan 8.150 nan 0.000 0.447 97 M N -1.490 118.030 119.600 -0.133 0.000 2.132 97 M HA -0.112 4.373 4.480 0.008 0.000 0.263 97 M C 2.072 178.266 176.300 -0.177 0.000 1.065 97 M CA 1.801 56.984 55.300 -0.195 0.000 1.122 97 M CB -0.397 31.981 32.600 -0.369 0.000 1.365 97 M HN 0.422 nan 8.290 nan 0.000 0.411 98 E N 0.369 120.432 120.200 -0.229 0.000 2.219 98 E HA -0.151 4.204 4.350 0.008 0.000 0.198 98 E C 1.523 178.043 176.600 -0.133 0.000 0.998 98 E CA 1.982 58.285 56.400 -0.162 0.000 0.818 98 E CB -0.119 29.439 29.700 -0.236 0.000 0.741 98 E HN 0.502 nan 8.360 nan 0.000 0.477 99 T N -1.831 112.614 114.554 -0.181 0.000 3.042 99 T HA 0.077 4.432 4.350 0.008 0.000 0.245 99 T C -0.091 174.256 174.700 -0.587 0.000 1.029 99 T CA 0.416 62.287 62.100 -0.382 0.000 1.120 99 T CB 0.026 68.619 68.868 -0.459 0.000 0.917 99 T HN 0.083 nan 8.240 nan 0.000 0.467 100 Y N 1.256 121.508 120.300 -0.079 0.000 2.473 100 Y HA 0.326 4.881 4.550 0.008 0.000 0.345 100 Y C -2.084 173.753 175.900 -0.104 0.000 0.932 100 Y CA -2.687 55.363 58.100 -0.084 0.000 1.124 100 Y CB 0.947 39.352 38.460 -0.091 0.000 1.162 100 Y HN 0.079 nan 8.280 nan 0.000 0.629 101 P HA -0.130 nan 4.420 nan 0.000 0.222 101 P C 0.499 177.775 177.300 -0.041 0.000 1.147 101 P CA 1.394 64.461 63.100 -0.056 0.000 0.790 101 P CB 0.538 32.195 31.700 -0.072 0.000 0.780 102 E N 0.326 120.519 120.200 -0.011 0.000 2.152 102 E HA -0.102 4.253 4.350 0.008 0.000 0.192 102 E C 1.510 178.094 176.600 -0.027 0.000 0.983 102 E CA 0.990 57.380 56.400 -0.016 0.000 0.818 102 E CB -0.709 28.990 29.700 -0.002 0.000 0.758 102 E HN 0.144 nan 8.360 nan 0.000 0.467 103 K N 0.364 120.756 120.400 -0.013 0.000 2.476 103 K HA 0.197 4.522 4.320 0.008 0.000 0.196 103 K C -0.019 176.516 176.600 -0.109 0.000 1.025 103 K CA -0.055 56.196 56.287 -0.060 0.000 1.138 103 K CB 0.411 32.864 32.500 -0.078 0.000 0.860 103 K HN 0.148 nan 8.250 nan 0.000 0.515 104 I N 1.375 121.883 120.570 -0.103 0.000 2.468 104 I HA 0.040 4.215 4.170 0.008 0.000 0.285 104 I C 1.020 177.056 176.117 -0.134 0.000 1.039 104 I CA 0.077 61.293 61.300 -0.141 0.000 1.074 104 I CB 1.863 39.778 38.000 -0.141 0.000 1.228 104 I HN 0.003 nan 8.210 nan 0.000 0.436 105 S N 6.843 122.453 115.700 -0.151 0.000 2.336 105 S HA 0.051 4.526 4.470 0.008 0.000 0.216 105 S C 0.676 175.204 174.600 -0.120 0.000 1.032 105 S CA 0.460 58.582 58.200 -0.129 0.000 0.973 105 S CB 0.130 63.244 63.200 -0.143 0.000 0.888 105 S HN 0.465 nan 8.310 nan 0.000 0.455 106 V N 0.420 120.250 119.914 -0.139 0.000 2.914 106 V HA 0.796 4.921 4.120 0.008 0.000 0.314 106 V C -1.333 174.668 176.094 -0.156 0.000 1.084 106 V CA -0.640 61.589 62.300 -0.120 0.000 0.963 106 V CB 1.786 33.559 31.823 -0.084 0.000 1.025 106 V HN 0.714 nan 8.190 nan 0.000 0.432 107 A N 5.339 128.072 122.820 -0.145 0.000 2.293 107 A HA 0.743 5.068 4.320 0.008 0.000 0.312 107 A C -0.844 176.592 177.584 -0.246 0.000 1.309 107 A CA -0.457 51.437 52.037 -0.238 0.000 0.839 107 A CB 0.964 19.823 19.000 -0.235 0.000 1.155 107 A HN 0.959 nan 8.150 nan 0.000 0.501 108 V N 2.384 122.111 119.914 -0.312 0.000 2.498 108 V HA 0.378 4.503 4.120 0.008 0.000 0.279 108 V C -0.624 175.178 176.094 -0.487 0.000 1.048 108 V CA -0.054 62.098 62.300 -0.247 0.000 0.967 108 V CB 0.409 32.139 31.823 -0.156 0.000 0.988 108 V HN 0.663 nan 8.190 nan 0.000 0.473 109 F N 4.698 124.523 119.950 -0.207 0.000 2.388 109 F HA 0.589 5.120 4.527 0.007 0.000 0.358 109 F C 0.193 175.606 175.800 -0.645 0.000 1.122 109 F CA -0.334 57.465 58.000 -0.334 0.000 1.056 109 F CB 1.517 40.359 39.000 -0.264 0.000 1.155 109 F HN 0.370 nan 8.300 nan 0.000 0.461 110 M N 3.051 122.469 119.600 -0.303 0.000 2.181 110 M HA 0.261 4.746 4.480 0.008 0.000 0.323 110 M C 0.534 176.681 176.300 -0.255 0.000 1.004 110 M CA -0.289 54.810 55.300 -0.335 0.000 0.941 110 M CB 1.468 34.013 32.600 -0.092 0.000 1.579 110 M HN 0.603 nan 8.290 nan 0.000 0.427 111 S N 3.101 118.586 115.700 -0.358 0.000 3.348 111 S HA -0.161 4.313 4.470 0.008 0.000 0.366 111 S C -0.544 173.863 174.600 -0.322 0.000 0.953 111 S CA 0.746 58.776 58.200 -0.284 0.000 1.255 111 S CB -1.059 62.088 63.200 -0.088 0.000 0.906 111 S HN 0.933 nan 8.310 nan 0.000 0.495 112 A N 2.831 125.486 122.820 -0.275 0.000 2.435 112 A HA 0.840 5.165 4.320 0.008 0.000 0.296 112 A C -0.030 177.616 177.584 0.103 0.000 1.147 112 A CA -0.798 51.238 52.037 -0.002 0.000 0.775 112 A CB 0.787 19.863 19.000 0.126 0.000 1.340 112 A HN 0.451 nan 8.150 nan 0.000 0.427 113 M N 2.100 121.808 119.600 0.180 0.000 2.319 113 M HA 0.239 4.724 4.480 0.008 0.000 0.343 113 M C -0.313 175.976 176.300 -0.019 0.000 1.364 113 M CA 0.419 55.742 55.300 0.037 0.000 1.292 113 M CB -0.338 32.315 32.600 0.089 0.000 1.432 113 M HN 0.620 nan 8.290 nan 0.000 0.448 114 M N 5.347 124.842 119.600 -0.175 0.000 2.184 114 M HA 0.218 4.703 4.480 0.008 0.000 0.351 114 M C -1.943 174.246 176.300 -0.185 0.000 1.395 114 M CA -1.319 53.731 55.300 -0.416 0.000 1.117 114 M CB 0.536 32.884 32.600 -0.419 0.000 1.708 114 M HN 0.199 nan 8.290 nan 0.000 0.468 115 P HA 0.029 nan 4.420 nan 0.000 0.268 115 P C -1.018 176.173 177.300 -0.181 0.000 1.204 115 P CA 0.003 63.049 63.100 -0.091 0.000 0.768 115 P CB 0.418 32.159 31.700 0.068 0.000 0.842 116 D N 3.912 124.220 120.400 -0.153 0.000 2.392 116 D HA 0.165 4.810 4.640 0.008 0.000 0.228 116 D C -1.543 174.643 176.300 -0.190 0.000 1.074 116 D CA -2.500 51.418 54.000 -0.137 0.000 0.838 116 D CB 0.841 41.583 40.800 -0.095 0.000 1.067 116 D HN 0.141 nan 8.370 nan 0.000 0.511 117 P HA -0.064 nan 4.420 nan 0.000 0.226 117 P C 0.441 177.682 177.300 -0.099 0.000 1.153 117 P CA 0.540 63.544 63.100 -0.160 0.000 0.777 117 P CB 0.623 32.286 31.700 -0.061 0.000 0.794 118 N N -1.318 117.327 118.700 -0.092 0.000 2.220 118 N HA -0.038 4.707 4.740 0.008 0.000 0.182 118 N C 1.319 176.712 175.510 -0.196 0.000 1.023 118 N CA 0.943 53.932 53.050 -0.101 0.000 0.856 118 N CB -0.517 37.949 38.487 -0.035 0.000 0.997 118 N HN 0.323 nan 8.380 nan 0.000 0.429 119 H N -0.412 118.509 119.070 -0.248 0.000 2.889 119 H HA 0.315 4.876 4.556 0.008 0.000 0.279 119 H C 0.449 175.645 175.328 -0.220 0.000 1.553 119 H CA -0.502 55.380 56.048 -0.276 0.000 1.593 119 H CB 0.689 30.141 29.762 -0.516 0.000 1.718 119 H HN 0.116 nan 8.280 nan 0.000 0.901 120 S N -0.107 115.587 115.700 -0.011 0.000 2.624 120 S HA 0.094 4.569 4.470 0.008 0.000 0.263 120 S C 1.527 176.055 174.600 -0.119 0.000 1.287 120 S CA -0.651 57.511 58.200 -0.065 0.000 0.990 120 S CB 0.377 63.585 63.200 0.014 0.000 0.950 120 S HN 0.485 nan 8.310 nan 0.000 0.561 121 L N 0.593 121.679 121.223 -0.228 0.000 2.179 121 L HA -0.014 4.331 4.340 0.008 0.000 0.208 121 L C 2.984 179.719 176.870 -0.224 0.000 1.096 121 L CA 1.305 55.958 54.840 -0.311 0.000 0.779 121 L CB -1.202 40.613 42.059 -0.406 0.000 0.922 121 L HN 1.004 nan 8.230 nan 0.000 0.443 122 T N -3.420 111.026 114.554 -0.179 0.000 3.035 122 T HA -0.223 4.132 4.350 0.008 0.000 0.268 122 T C 1.808 176.528 174.700 0.033 0.000 1.109 122 T CA 0.492 62.505 62.100 -0.145 0.000 1.119 122 T CB -0.530 68.075 68.868 -0.439 0.000 0.900 122 T HN 0.327 nan 8.240 nan 0.000 0.503 123 Y N 4.008 124.261 120.300 -0.078 0.000 2.062 123 Y HA -0.098 4.457 4.550 0.009 0.000 0.276 123 Y C -0.913 174.998 175.900 0.020 0.000 1.189 123 Y CA 1.932 60.037 58.100 0.008 0.000 1.130 123 Y CB -1.288 37.179 38.460 0.011 0.000 0.959 123 Y HN 0.278 nan 8.280 nan 0.000 0.499 124 P HA -0.121 nan 4.420 nan 0.000 0.221 124 P C 1.179 178.378 177.300 -0.169 0.000 1.150 124 P CA 1.623 64.588 63.100 -0.226 0.000 0.800 124 P CB -0.257 31.199 31.700 -0.407 0.000 0.787 125 F N 0.433 120.444 119.950 0.102 0.000 2.074 125 F HA -0.039 4.494 4.527 0.010 0.000 0.293 125 F C 2.357 178.277 175.800 0.200 0.000 1.116 125 F CA 0.809 58.917 58.000 0.181 0.000 1.212 125 F CB -1.746 37.430 39.000 0.294 0.000 0.998 125 F HN -0.067 nan 8.300 nan 0.000 0.471 126 E N 0.545 120.979 120.200 0.390 0.000 2.136 126 E HA -0.275 4.080 4.350 0.008 0.000 0.208 126 E C 2.160 178.813 176.600 0.089 0.000 1.035 126 E CA 1.789 58.316 56.400 0.213 0.000 0.838 126 E CB -0.170 29.639 29.700 0.183 0.000 0.748 126 E HN 0.263 nan 8.360 nan 0.000 0.459 127 K N 0.165 120.574 120.400 0.015 0.000 1.984 127 K HA -0.159 4.166 4.320 0.008 0.000 0.209 127 K C 2.089 178.808 176.600 0.199 0.000 1.046 127 K CA 1.208 57.501 56.287 0.010 0.000 0.934 127 K CB -0.915 31.543 32.500 -0.072 0.000 0.717 127 K HN 0.245 nan 8.250 nan 0.000 0.438 128 Y N 2.796 123.199 120.300 0.173 0.000 2.053 128 Y HA -0.331 4.222 4.550 0.006 0.000 0.277 128 Y C 1.843 177.840 175.900 0.163 0.000 1.159 128 Y CA 2.171 60.406 58.100 0.224 0.000 1.125 128 Y CB -0.712 37.758 38.460 0.015 0.000 0.969 128 Y HN 0.236 nan 8.280 nan 0.000 0.492 129 N N 0.129 118.912 118.700 0.137 0.000 2.018 129 N HA -0.246 4.499 4.740 0.008 0.000 0.196 129 N C 1.662 177.108 175.510 -0.106 0.000 1.043 129 N CA 1.738 54.762 53.050 -0.044 0.000 0.856 129 N CB -0.390 38.100 38.487 0.006 0.000 1.042 129 N HN 0.478 nan 8.380 nan 0.000 0.423 130 E N -0.047 120.122 120.200 -0.051 0.000 2.339 130 E HA -0.225 4.130 4.350 0.008 0.000 0.201 130 E C 1.403 177.926 176.600 -0.127 0.000 1.015 130 E CA 0.983 57.335 56.400 -0.080 0.000 0.841 130 E CB 0.099 29.765 29.700 -0.058 0.000 0.754 130 E HN 0.184 nan 8.360 nan 0.000 0.508 131 K N -0.800 119.510 120.400 -0.150 0.000 2.436 131 K HA 0.132 4.457 4.320 0.008 0.000 0.198 131 K C 0.034 176.433 176.600 -0.336 0.000 1.174 131 K CA 0.087 56.218 56.287 -0.260 0.000 0.951 131 K CB 0.480 32.792 32.500 -0.313 0.000 1.040 131 K HN -0.050 nan 8.250 nan 0.000 0.536 132 C N 3.358 122.456 119.300 -0.338 0.000 2.534 132 C HA 0.434 4.899 4.460 0.008 0.000 0.385 132 C C -2.149 172.702 174.990 -0.233 0.000 1.264 132 C CA -1.492 57.317 59.018 -0.349 0.000 2.342 132 C CB 0.640 28.027 27.740 -0.588 0.000 2.564 132 C HN 0.432 nan 8.230 nan 0.000 0.603 133 P HA 0.054 nan 4.420 nan 0.000 0.266 133 P C -0.023 177.224 177.300 -0.089 0.000 1.193 133 P CA 0.452 63.492 63.100 -0.100 0.000 0.770 133 P CB 0.490 32.159 31.700 -0.051 0.000 0.836 134 A N 2.561 125.336 122.820 -0.077 0.000 2.119 134 A HA -0.095 4.229 4.320 0.008 0.000 0.216 134 A C 1.212 178.770 177.584 -0.044 0.000 1.152 134 A CA 1.087 53.079 52.037 -0.076 0.000 0.708 134 A CB -0.653 18.299 19.000 -0.079 0.000 0.805 134 A HN 0.630 nan 8.150 nan 0.000 0.460 135 D N -0.037 120.354 120.400 -0.014 0.000 2.460 135 D HA -0.008 4.637 4.640 0.008 0.000 0.229 135 D C 1.362 177.701 176.300 0.065 0.000 1.170 135 D CA 0.241 54.255 54.000 0.023 0.000 0.827 135 D CB -0.764 40.054 40.800 0.030 0.000 0.973 135 D HN 0.653 nan 8.370 nan 0.000 0.496 136 M N -1.551 118.083 119.600 0.056 0.000 2.149 136 M HA -0.094 4.391 4.480 0.008 0.000 0.261 136 M C 1.274 177.688 176.300 0.190 0.000 1.064 136 M CA 1.270 56.649 55.300 0.132 0.000 1.102 136 M CB -0.437 32.222 32.600 0.098 0.000 1.369 136 M HN -0.144 nan 8.290 nan 0.000 0.408 137 M N 1.170 120.800 119.600 0.050 0.000 2.659 137 M HA 0.212 4.697 4.480 0.008 0.000 0.243 137 M C 1.232 177.535 176.300 0.006 0.000 1.111 137 M CA 0.335 55.535 55.300 -0.166 0.000 1.070 137 M CB -1.068 31.491 32.600 -0.068 0.000 1.525 137 M HN 0.540 nan 8.290 nan 0.000 0.517 138 L N 0.046 121.356 121.223 0.145 0.000 5.518 138 L HA -0.379 3.966 4.340 0.008 0.000 0.053 138 L C 0.918 177.853 176.870 0.109 0.000 2.611 138 L CA 1.986 56.919 54.840 0.156 0.000 1.669 138 L CB -1.645 40.556 42.059 0.237 0.000 2.768 138 L HN 0.355 nan 8.230 nan 0.000 0.930 139 D N 0.441 120.909 120.400 0.112 0.000 2.352 139 D HA 0.118 4.763 4.640 0.008 0.000 0.236 139 D C 0.273 176.574 176.300 0.003 0.000 1.148 139 D CA 0.134 54.171 54.000 0.062 0.000 0.844 139 D CB 0.113 40.951 40.800 0.063 0.000 0.933 139 D HN 0.289 nan 8.370 nan 0.000 0.507 140 S N 0.299 115.960 115.700 -0.066 0.000 2.580 140 S HA 0.192 4.667 4.470 0.008 0.000 0.274 140 S C 0.147 174.493 174.600 -0.423 0.000 1.329 140 S CA -0.593 57.443 58.200 -0.274 0.000 1.036 140 S CB 0.963 63.875 63.200 -0.479 0.000 0.919 140 S HN 0.245 nan 8.310 nan 0.000 0.515 141 Q N 1.859 121.371 119.800 -0.481 0.000 2.325 141 Q HA 0.468 4.813 4.340 0.008 0.000 0.262 141 Q C -1.298 174.380 176.000 -0.536 0.000 0.968 141 Q CA -0.207 55.379 55.803 -0.363 0.000 0.877 141 Q CB 1.027 29.668 28.738 -0.162 0.000 1.253 141 Q HN 0.503 nan 8.270 nan 0.000 0.448 142 F N 0.813 120.733 119.950 -0.049 0.000 2.425 142 F HA 0.603 5.137 4.527 0.012 0.000 0.331 142 F C 0.564 176.347 175.800 -0.028 0.000 1.085 142 F CA -0.522 57.448 58.000 -0.050 0.000 1.028 142 F CB 1.796 40.757 39.000 -0.064 0.000 1.177 142 F HN 0.502 nan 8.300 nan 0.000 0.487 143 S N -1.177 114.616 115.700 0.155 0.000 2.625 143 S HA 0.688 5.163 4.470 0.008 0.000 0.271 143 S C -0.898 173.788 174.600 0.143 0.000 1.161 143 S CA -1.189 57.081 58.200 0.116 0.000 0.820 143 S CB 1.415 64.656 63.200 0.070 0.000 1.137 143 S HN 0.618 nan 8.310 nan 0.000 0.470 144 T N -0.169 114.459 114.554 0.123 0.000 2.934 144 T HA 0.785 5.140 4.350 0.008 0.000 0.283 144 T C -0.642 174.194 174.700 0.225 0.000 1.005 144 T CA -0.597 61.581 62.100 0.130 0.000 1.041 144 T CB 0.609 69.507 68.868 0.052 0.000 1.042 144 T HN 1.239 nan 8.240 nan 0.000 0.505 145 Y N -1.871 118.447 120.300 0.030 0.000 2.713 145 Y HA 0.663 5.219 4.550 0.008 0.000 0.335 145 Y C 0.111 176.071 175.900 0.101 0.000 1.222 145 Y CA -0.530 57.605 58.100 0.059 0.000 1.061 145 Y CB 0.665 39.155 38.460 0.050 0.000 1.314 145 Y HN 1.317 nan 8.280 nan 0.000 0.453 146 G N 1.862 110.729 108.800 0.112 0.000 2.545 146 G HA2 -0.055 3.910 3.960 0.008 0.000 0.216 146 G HA3 -0.055 3.910 3.960 0.008 0.000 0.216 146 G C -1.235 173.654 174.900 -0.019 0.000 1.314 146 G CA -0.323 44.783 45.100 0.010 0.000 0.906 146 G HN 1.507 nan 8.290 nan 0.000 0.563 147 N N 1.049 119.700 118.700 -0.081 0.000 2.530 147 N HA 0.628 5.373 4.740 0.008 0.000 0.283 147 N C -1.350 174.136 175.510 -0.040 0.000 1.238 147 N CA -0.766 52.254 53.050 -0.051 0.000 0.971 147 N CB 1.074 39.521 38.487 -0.067 0.000 1.195 147 N HN 0.344 nan 8.380 nan 0.000 0.583 148 P HA -0.228 nan 4.420 nan 0.000 0.202 148 P C 0.997 178.284 177.300 -0.022 0.000 1.121 148 P CA 1.596 64.686 63.100 -0.018 0.000 0.939 148 P CB 0.006 31.699 31.700 -0.012 0.000 0.761 149 E N -0.316 119.873 120.200 -0.020 0.000 2.401 149 E HA -0.145 4.210 4.350 0.008 0.000 0.199 149 E C 0.151 176.740 176.600 -0.019 0.000 1.023 149 E CA 0.374 56.765 56.400 -0.016 0.000 0.859 149 E CB -0.267 29.426 29.700 -0.011 0.000 0.780 149 E HN 0.202 nan 8.360 nan 0.000 0.523 150 N N 0.119 118.801 118.700 -0.030 0.000 2.664 150 N HA 0.191 4.936 4.740 0.008 0.000 0.268 150 N C -2.915 172.554 175.510 -0.067 0.000 1.222 150 N CA -1.407 51.622 53.050 -0.035 0.000 0.805 150 N CB 1.542 40.016 38.487 -0.021 0.000 1.399 150 N HN -0.140 nan 8.380 nan 0.000 0.547 151 P HA 0.373 nan 4.420 nan 0.000 0.299 151 P C -0.111 177.075 177.300 -0.190 0.000 1.323 151 P CA -0.310 62.708 63.100 -0.137 0.000 0.896 151 P CB 1.670 33.320 31.700 -0.084 0.000 1.081 152 G N 1.772 110.323 108.800 -0.416 0.000 2.537 152 G HA2 0.494 4.459 3.960 0.008 0.000 0.273 152 G HA3 0.494 4.459 3.960 0.008 0.000 0.273 152 G C -0.780 173.991 174.900 -0.214 0.000 1.189 152 G CA -0.430 44.410 45.100 -0.434 0.000 0.881 152 G HN 0.452 nan 8.290 nan 0.000 0.535 153 M N 2.016 121.593 119.600 -0.038 0.000 2.066 153 M HA 0.416 4.901 4.480 0.008 0.000 0.340 153 M C 0.358 176.751 176.300 0.154 0.000 1.053 153 M CA -0.890 54.455 55.300 0.074 0.000 0.983 153 M CB 1.016 33.614 32.600 -0.004 0.000 1.520 153 M HN 0.544 nan 8.290 nan 0.000 0.428 154 S N 6.429 122.263 115.700 0.224 0.000 2.617 154 S HA 0.925 5.399 4.470 0.008 0.000 0.283 154 S C -0.365 174.233 174.600 -0.004 0.000 1.189 154 S CA -0.864 57.354 58.200 0.031 0.000 1.036 154 S CB 0.895 63.994 63.200 -0.168 0.000 1.014 154 S HN 0.852 nan 8.310 nan 0.000 0.522 155 M N 1.629 121.168 119.600 -0.102 0.000 2.550 155 M HA 0.662 5.147 4.480 0.008 0.000 0.292 155 M C -1.728 174.446 176.300 -0.210 0.000 1.221 155 M CA -0.847 54.318 55.300 -0.224 0.000 0.873 155 M CB 1.661 34.078 32.600 -0.304 0.000 1.727 155 M HN 0.512 nan 8.290 nan 0.000 0.459 156 I N 2.903 123.310 120.570 -0.270 0.000 2.465 156 I HA 0.427 4.602 4.170 0.008 0.000 0.291 156 I C -0.621 175.386 176.117 -0.183 0.000 1.014 156 I CA -0.861 60.339 61.300 -0.166 0.000 1.093 156 I CB 2.122 40.046 38.000 -0.127 0.000 1.267 156 I HN 0.665 nan 8.210 nan 0.000 0.431 157 L N 5.091 126.278 121.223 -0.060 0.000 2.416 157 L HA 0.351 4.696 4.340 0.008 0.000 0.272 157 L C 0.942 177.836 176.870 0.039 0.000 1.161 157 L CA -0.232 54.623 54.840 0.025 0.000 0.845 157 L CB 0.332 42.523 42.059 0.220 0.000 1.119 157 L HN 0.689 nan 8.230 nan 0.000 0.464 158 G N 2.413 111.255 108.800 0.071 0.000 2.476 158 G HA2 0.353 4.318 3.960 0.008 0.000 0.269 158 G HA3 0.353 4.318 3.960 0.008 0.000 0.269 158 G C -1.739 173.242 174.900 0.136 0.000 1.195 158 G CA -0.995 44.153 45.100 0.079 0.000 0.843 158 G HN 0.477 nan 8.290 nan 0.000 0.545 159 P HA -0.074 nan 4.420 nan 0.000 0.222 159 P C 1.361 178.697 177.300 0.061 0.000 1.153 159 P CA 0.806 63.933 63.100 0.045 0.000 0.798 159 P CB 0.439 32.145 31.700 0.010 0.000 0.796 160 Q N -0.898 118.954 119.800 0.087 0.000 2.049 160 Q HA -0.077 4.268 4.340 0.008 0.000 0.198 160 Q C 2.079 178.156 176.000 0.129 0.000 0.971 160 Q CA 0.988 56.845 55.803 0.090 0.000 0.833 160 Q CB -1.316 27.476 28.738 0.090 0.000 0.896 160 Q HN 0.254 nan 8.270 nan 0.000 0.434 161 F N 0.942 120.933 119.950 0.067 0.000 2.161 161 F HA -0.209 4.315 4.527 -0.005 0.000 0.300 161 F C 2.036 177.924 175.800 0.146 0.000 1.089 161 F CA 1.307 59.365 58.000 0.097 0.000 1.282 161 F CB -0.117 38.934 39.000 0.085 0.000 1.010 161 F HN 0.005 nan 8.300 nan 0.000 0.485 162 M N 0.081 119.716 119.600 0.059 0.000 2.064 162 M HA -0.131 4.354 4.480 0.008 0.000 0.260 162 M C 2.588 178.936 176.300 0.080 0.000 1.073 162 M CA 1.805 57.147 55.300 0.069 0.000 1.124 162 M CB -0.900 31.763 32.600 0.105 0.000 1.326 162 M HN 0.246 nan 8.290 nan 0.000 0.410 163 A N 0.398 123.241 122.820 0.037 0.000 1.917 163 A HA -0.170 4.155 4.320 0.008 0.000 0.219 163 A C 2.014 179.624 177.584 0.043 0.000 1.182 163 A CA 1.777 53.841 52.037 0.045 0.000 0.633 163 A CB -0.964 18.049 19.000 0.022 0.000 0.819 163 A HN 0.520 nan 8.150 nan 0.000 0.448 164 L N -2.350 118.875 121.223 0.003 0.000 2.463 164 L HA 0.101 4.446 4.340 0.008 0.000 0.219 164 L C 1.919 178.762 176.870 -0.044 0.000 1.088 164 L CA 0.517 55.358 54.840 0.002 0.000 0.849 164 L CB -0.047 42.029 42.059 0.028 0.000 1.012 164 L HN 0.139 nan 8.230 nan 0.000 0.468 165 K N -0.806 119.480 120.400 -0.190 0.000 2.391 165 K HA 0.308 4.633 4.320 0.008 0.000 0.197 165 K C 1.454 177.880 176.600 -0.289 0.000 1.087 165 K CA 0.467 56.592 56.287 -0.271 0.000 1.012 165 K CB 1.124 33.338 32.500 -0.477 0.000 0.925 165 K HN 0.243 nan 8.250 nan 0.000 0.547 166 M N -1.554 117.882 119.600 -0.274 0.000 2.532 166 M HA 0.225 4.710 4.480 0.008 0.000 0.244 166 M C 0.147 176.275 176.300 -0.287 0.000 1.390 166 M CA 0.525 55.673 55.300 -0.253 0.000 1.132 166 M CB 0.861 33.309 32.600 -0.255 0.000 1.466 166 M HN -0.110 nan 8.290 nan 0.000 0.550 167 F N 0.905 120.815 119.950 -0.066 0.000 2.764 167 F HA 0.142 4.677 4.527 0.012 0.000 0.310 167 F C 2.053 177.845 175.800 -0.012 0.000 1.124 167 F CA -0.422 57.566 58.000 -0.018 0.000 1.252 167 F CB 0.286 39.287 39.000 0.001 0.000 1.010 167 F HN 0.110 nan 8.300 nan 0.000 0.518 168 Q N 0.324 120.187 119.800 0.104 0.000 2.181 168 Q HA -0.190 4.155 4.340 0.008 0.000 0.205 168 Q C 0.454 176.495 176.000 0.068 0.000 0.980 168 Q CA 1.906 57.753 55.803 0.074 0.000 0.862 168 Q CB -0.440 28.324 28.738 0.044 0.000 0.905 168 Q HN 0.277 nan 8.270 nan 0.000 0.429 169 N N -0.321 118.413 118.700 0.057 0.000 2.270 169 N HA 0.150 4.895 4.740 0.008 0.000 0.198 169 N C -0.553 174.992 175.510 0.059 0.000 1.117 169 N CA 0.008 53.086 53.050 0.046 0.000 0.845 169 N CB 0.279 38.783 38.487 0.028 0.000 0.980 169 N HN 0.235 nan 8.380 nan 0.000 0.486 170 C N -0.089 119.271 119.300 0.100 0.000 2.345 170 C HA 0.586 5.051 4.460 0.008 0.000 0.370 170 C C 0.926 175.986 174.990 0.117 0.000 1.209 170 C CA -1.076 58.021 59.018 0.130 0.000 2.133 170 C CB 1.067 28.959 27.740 0.253 0.000 2.293 170 C HN 0.378 nan 8.230 nan 0.000 0.544 171 S N 0.636 116.402 115.700 0.109 0.000 2.600 171 S HA 0.214 4.689 4.470 0.008 0.000 0.265 171 S C 1.059 175.699 174.600 0.067 0.000 1.325 171 S CA -0.100 58.148 58.200 0.079 0.000 1.002 171 S CB 0.552 63.797 63.200 0.076 0.000 0.921 171 S HN 1.142 nan 8.310 nan 0.000 0.554 172 V N -0.796 119.141 119.914 0.037 0.000 2.626 172 V HA -0.141 3.984 4.120 0.008 0.000 0.252 172 V C 2.100 178.191 176.094 -0.004 0.000 1.067 172 V CA 1.601 63.907 62.300 0.010 0.000 1.081 172 V CB -1.188 30.637 31.823 0.002 0.000 0.686 172 V HN 0.885 nan 8.190 nan 0.000 0.468 173 E N 0.473 120.684 120.200 0.019 0.000 2.072 173 E HA -0.210 4.145 4.350 0.008 0.000 0.191 173 E C 1.804 178.421 176.600 0.028 0.000 0.985 173 E CA 1.473 57.882 56.400 0.015 0.000 0.801 173 E CB -0.541 29.178 29.700 0.033 0.000 0.750 173 E HN 0.587 nan 8.360 nan 0.000 0.452 174 D N 1.146 121.600 120.400 0.089 0.000 2.178 174 D HA -0.106 4.539 4.640 0.008 0.000 0.201 174 D C 2.097 178.396 176.300 -0.001 0.000 0.980 174 D CA 0.537 54.629 54.000 0.152 0.000 0.842 174 D CB -0.099 40.870 40.800 0.281 0.000 0.948 174 D HN 0.111 nan 8.370 nan 0.000 0.472 175 L N 1.130 122.288 121.223 -0.109 0.000 2.093 175 L HA -0.108 4.237 4.340 0.008 0.000 0.208 175 L C 2.016 178.707 176.870 -0.297 0.000 1.085 175 L CA 1.691 56.304 54.840 -0.378 0.000 0.755 175 L CB -0.397 41.527 42.059 -0.224 0.000 0.904 175 L HN -0.226 nan 8.230 nan 0.000 0.435 176 E N -0.206 119.893 120.200 -0.168 0.000 2.047 176 E HA -0.224 4.130 4.350 0.008 0.000 0.191 176 E C 2.071 178.557 176.600 -0.191 0.000 0.987 176 E CA 1.652 57.962 56.400 -0.150 0.000 0.799 176 E CB -0.662 28.978 29.700 -0.100 0.000 0.752 176 E HN 0.420 nan 8.360 nan 0.000 0.449 177 L N 0.594 121.705 121.223 -0.187 0.000 1.990 177 L HA -0.146 4.199 4.340 0.008 0.000 0.213 177 L C 2.234 178.856 176.870 -0.413 0.000 1.072 177 L CA 2.598 57.276 54.840 -0.270 0.000 0.755 177 L CB -1.191 40.751 42.059 -0.194 0.000 0.889 177 L HN 0.189 nan 8.230 nan 0.000 0.432 178 A N -1.215 121.418 122.820 -0.311 0.000 2.019 178 A HA -0.227 4.098 4.320 0.008 0.000 0.219 178 A C 2.327 179.776 177.584 -0.225 0.000 1.164 178 A CA 1.844 53.740 52.037 -0.235 0.000 0.644 178 A CB -0.539 18.407 19.000 -0.089 0.000 0.805 178 A HN 0.542 nan 8.150 nan 0.000 0.449 179 K N -1.251 119.003 120.400 -0.245 0.000 2.217 179 K HA 0.064 4.389 4.320 0.008 0.000 0.202 179 K C 1.710 178.212 176.600 -0.163 0.000 1.051 179 K CA 1.308 57.495 56.287 -0.168 0.000 0.952 179 K CB -0.151 32.258 32.500 -0.152 0.000 0.736 179 K HN 0.502 nan 8.250 nan 0.000 0.453 180 M N -0.027 119.439 119.600 -0.223 0.000 2.558 180 M HA 0.001 4.486 4.480 0.008 0.000 0.255 180 M C 1.374 177.502 176.300 -0.287 0.000 1.113 180 M CA 0.983 56.146 55.300 -0.228 0.000 1.097 180 M CB 0.452 32.907 32.600 -0.242 0.000 1.426 180 M HN 0.065 nan 8.290 nan 0.000 0.488 181 L N -2.097 118.891 121.223 -0.393 0.000 2.840 181 L HA 0.178 4.523 4.340 0.008 0.000 0.249 181 L C 1.113 177.886 176.870 -0.163 0.000 1.119 181 L CA -0.125 54.419 54.840 -0.493 0.000 0.930 181 L CB 0.455 41.746 42.059 -1.279 0.000 1.295 181 L HN 0.003 nan 8.230 nan 0.000 0.534 182 T N 1.195 115.741 114.554 -0.013 0.000 2.930 182 T HA 0.240 4.595 4.350 0.008 0.000 0.306 182 T C 0.134 174.884 174.700 0.084 0.000 1.045 182 T CA 0.300 62.499 62.100 0.166 0.000 1.134 182 T CB 0.535 69.513 68.868 0.185 0.000 0.961 182 T HN 0.154 nan 8.240 nan 0.000 0.545 183 R N 3.411 123.979 120.500 0.115 0.000 2.867 183 R HA 0.493 4.838 4.340 0.008 0.000 0.268 183 R C -2.622 173.708 176.300 0.049 0.000 1.014 183 R CA -2.162 53.976 56.100 0.064 0.000 0.946 183 R CB 1.654 32.002 30.300 0.080 0.000 1.208 183 R HN 0.432 nan 8.270 nan 0.000 0.477 184 P HA 0.184 nan 4.420 nan 0.000 0.269 184 P C -0.683 176.601 177.300 -0.027 0.000 1.215 184 P CA -0.105 62.968 63.100 -0.044 0.000 0.780 184 P CB 0.825 32.467 31.700 -0.098 0.000 0.898 185 G N -0.540 108.224 108.800 -0.060 0.000 2.687 185 G HA2 0.599 4.564 3.960 0.008 0.000 0.291 185 G HA3 0.599 4.564 3.960 0.008 0.000 0.291 185 G C -1.552 173.245 174.900 -0.172 0.000 1.420 185 G CA -0.377 44.690 45.100 -0.054 0.000 0.796 185 G HN 0.532 nan 8.290 nan 0.000 0.485 186 S N -1.959 113.575 115.700 -0.277 0.000 2.638 186 S HA 0.581 5.056 4.470 0.008 0.000 0.274 186 S C -0.219 174.097 174.600 -0.474 0.000 1.157 186 S CA -0.653 57.272 58.200 -0.458 0.000 0.826 186 S CB 1.375 64.102 63.200 -0.788 0.000 1.139 186 S HN 0.563 nan 8.310 nan 0.000 0.474 187 L N 1.771 122.702 121.223 -0.488 0.000 2.858 187 L HA 0.479 4.824 4.340 0.008 0.000 0.251 187 L C -0.254 176.615 176.870 -0.002 0.000 1.149 187 L CA -0.035 54.453 54.840 -0.588 0.000 0.955 187 L CB -0.245 41.269 42.059 -0.908 0.000 1.289 187 L HN 0.815 nan 8.230 nan 0.000 0.542 188 F N -1.812 118.155 119.950 0.029 0.000 3.084 188 F HA -0.330 4.203 4.527 0.010 0.000 0.286 188 F C 1.553 177.423 175.800 0.117 0.000 0.855 188 F CA 0.410 58.497 58.000 0.145 0.000 1.091 188 F CB -2.557 36.619 39.000 0.293 0.000 1.177 188 F HN 0.063 nan 8.300 nan 0.000 0.542 189 F N 1.281 121.244 119.950 0.023 0.000 2.147 189 F HA -0.357 4.175 4.527 0.009 0.000 0.301 189 F C 2.303 178.141 175.800 0.062 0.000 1.084 189 F CA 2.478 60.489 58.000 0.018 0.000 1.268 189 F CB -0.075 38.889 39.000 -0.060 0.000 1.009 189 F HN 0.188 nan 8.300 nan 0.000 0.486 190 Q N -0.909 119.055 119.800 0.272 0.000 2.291 190 Q HA -0.139 4.206 4.340 0.008 0.000 0.205 190 Q C 1.392 177.468 176.000 0.126 0.000 0.970 190 Q CA 1.667 57.580 55.803 0.184 0.000 0.876 190 Q CB -0.513 28.294 28.738 0.115 0.000 0.935 190 Q HN 0.463 nan 8.270 nan 0.000 0.455 191 D N -0.427 120.068 120.400 0.159 0.000 2.323 191 D HA 0.095 4.740 4.640 0.008 0.000 0.218 191 D C 1.463 177.803 176.300 0.067 0.000 0.973 191 D CA 0.204 54.293 54.000 0.149 0.000 0.890 191 D CB 0.200 41.157 40.800 0.262 0.000 1.011 191 D HN 0.147 nan 8.370 nan 0.000 0.499 192 L N 0.312 121.545 121.223 0.017 0.000 2.131 192 L HA -0.057 4.287 4.340 0.008 0.000 0.210 192 L C 2.450 179.208 176.870 -0.186 0.000 1.092 192 L CA 1.028 55.798 54.840 -0.117 0.000 0.759 192 L CB -0.491 41.472 42.059 -0.159 0.000 0.903 192 L HN 0.074 nan 8.230 nan 0.000 0.435 193 A N 0.564 123.259 122.820 -0.208 0.000 1.902 193 A HA -0.186 4.139 4.320 0.008 0.000 0.217 193 A C 1.790 179.339 177.584 -0.059 0.000 1.181 193 A CA 1.411 53.359 52.037 -0.149 0.000 0.623 193 A CB -0.271 18.700 19.000 -0.049 0.000 0.818 193 A HN 0.360 nan 8.150 nan 0.000 0.443 194 K N -0.076 120.310 120.400 -0.023 0.000 2.827 194 K HA 0.513 4.838 4.320 0.008 0.000 0.222 194 K C -0.286 176.307 176.600 -0.012 0.000 1.114 194 K CA 0.210 56.494 56.287 -0.005 0.000 1.206 194 K CB 0.282 32.795 32.500 0.021 0.000 1.035 194 K HN 0.384 nan 8.250 nan 0.000 0.464 195 A N 1.820 124.612 122.820 -0.046 0.000 2.365 195 A HA 0.336 4.661 4.320 0.008 0.000 0.318 195 A C -0.714 176.821 177.584 -0.082 0.000 1.091 195 A CA -1.084 50.922 52.037 -0.051 0.000 0.763 195 A CB 0.615 19.574 19.000 -0.067 0.000 1.248 195 A HN 0.404 nan 8.150 nan 0.000 0.442 196 K N 2.464 122.833 120.400 -0.051 0.000 2.491 196 K HA 0.107 4.432 4.320 0.008 0.000 0.279 196 K C 0.137 176.663 176.600 -0.124 0.000 1.026 196 K CA -0.305 55.951 56.287 -0.051 0.000 1.070 196 K CB 0.360 32.863 32.500 0.005 0.000 0.887 196 K HN 0.566 nan 8.250 nan 0.000 0.481 197 K N 2.987 123.304 120.400 -0.138 0.000 2.380 197 K HA 0.024 4.349 4.320 0.008 0.000 0.267 197 K C -0.579 175.963 176.600 -0.097 0.000 0.990 197 K CA -0.097 56.063 56.287 -0.212 0.000 0.946 197 K CB 0.092 32.494 32.500 -0.164 0.000 0.937 197 K HN 0.393 nan 8.250 nan 0.000 0.491 198 F N 0.983 120.866 119.950 -0.110 0.000 2.459 198 F HA 0.085 4.617 4.527 0.008 0.000 0.346 198 F C 1.153 176.906 175.800 -0.079 0.000 1.128 198 F CA -0.518 57.426 58.000 -0.093 0.000 1.268 198 F CB 0.318 39.187 39.000 -0.218 0.000 1.161 198 F HN 0.566 nan 8.300 nan 0.000 0.583 199 S N -0.560 115.255 115.700 0.192 0.000 2.616 199 S HA 0.309 4.784 4.470 0.008 0.000 0.277 199 S C 0.968 175.639 174.600 0.119 0.000 1.234 199 S CA -0.132 58.128 58.200 0.100 0.000 1.028 199 S CB 1.250 64.491 63.200 0.068 0.000 0.988 199 S HN 0.691 nan 8.310 nan 0.000 0.522 200 T N -0.781 113.818 114.554 0.075 0.000 2.951 200 T HA -0.029 4.326 4.350 0.008 0.000 0.268 200 T C 1.211 175.955 174.700 0.074 0.000 1.073 200 T CA 0.968 63.119 62.100 0.086 0.000 1.134 200 T CB -0.544 68.350 68.868 0.044 0.000 0.884 200 T HN 0.616 nan 8.240 nan 0.000 0.479 201 E N 1.485 121.716 120.200 0.051 0.000 2.033 201 E HA -0.102 4.252 4.350 0.008 0.000 0.199 201 E C 2.545 179.166 176.600 0.035 0.000 1.011 201 E CA 1.572 57.991 56.400 0.032 0.000 0.815 201 E CB -0.071 29.642 29.700 0.021 0.000 0.755 201 E HN 0.545 nan 8.360 nan 0.000 0.451 202 R N -1.406 119.125 120.500 0.051 0.000 2.056 202 R HA 0.091 4.436 4.340 0.008 0.000 0.215 202 R C 2.450 178.773 176.300 0.037 0.000 1.205 202 R CA 0.715 56.831 56.100 0.027 0.000 1.020 202 R CB -0.687 29.620 30.300 0.012 0.000 0.911 202 R HN 0.213 nan 8.270 nan 0.000 0.451 203 Y N 1.583 121.842 120.300 -0.067 0.000 2.207 203 Y HA -0.123 4.432 4.550 0.008 0.000 0.287 203 Y C 2.001 177.878 175.900 -0.039 0.000 1.156 203 Y CA 1.624 59.662 58.100 -0.103 0.000 1.182 203 Y CB -0.334 38.035 38.460 -0.152 0.000 0.979 203 Y HN 0.131 nan 8.280 nan 0.000 0.521 204 G N -1.025 107.947 108.800 0.285 0.000 2.598 204 G HA2 -0.197 3.768 3.960 0.008 0.000 0.215 204 G HA3 -0.197 3.768 3.960 0.008 0.000 0.215 204 G C 1.686 176.615 174.900 0.049 0.000 1.131 204 G CA 0.785 46.010 45.100 0.208 0.000 0.785 204 G HN 0.527 nan 8.290 nan 0.000 0.539 205 S N -0.206 115.493 115.700 -0.002 0.000 2.406 205 S HA 0.089 4.564 4.470 0.008 0.000 0.224 205 S C 1.019 175.580 174.600 -0.065 0.000 1.030 205 S CA 0.030 58.214 58.200 -0.028 0.000 0.958 205 S CB -0.177 63.007 63.200 -0.026 0.000 0.811 205 S HN -0.024 nan 8.310 nan 0.000 0.489 206 V N 4.345 124.184 119.914 -0.124 0.000 2.458 206 V HA 0.161 4.286 4.120 0.008 0.000 0.287 206 V C 0.361 176.371 176.094 -0.140 0.000 1.009 206 V CA -0.340 61.864 62.300 -0.160 0.000 1.091 206 V CB -0.158 31.507 31.823 -0.263 0.000 0.960 206 V HN 0.344 nan 8.190 nan 0.000 0.476 207 K N 5.493 125.839 120.400 -0.089 0.000 2.518 207 K HA 0.204 4.529 4.320 0.008 0.000 0.276 207 K C 0.194 176.772 176.600 -0.037 0.000 0.974 207 K CA 0.398 56.654 56.287 -0.052 0.000 0.986 207 K CB 0.361 32.837 32.500 -0.039 0.000 0.901 207 K HN 0.609 nan 8.250 nan 0.000 0.497 208 R N 0.137 120.648 120.500 0.018 0.000 2.832 208 R HA 0.764 5.109 4.340 0.008 0.000 0.271 208 R C -0.781 175.585 176.300 0.110 0.000 0.996 208 R CA -0.956 55.208 56.100 0.107 0.000 0.977 208 R CB 2.104 32.484 30.300 0.134 0.000 1.168 208 R HN 0.686 nan 8.270 nan 0.000 0.482 209 A N 1.356 124.278 122.820 0.170 0.000 2.594 209 A HA 0.518 4.843 4.320 0.008 0.000 0.295 209 A C -2.157 175.533 177.584 0.177 0.000 1.071 209 A CA -0.540 51.575 52.037 0.130 0.000 0.685 209 A CB 1.464 20.500 19.000 0.060 0.000 1.285 209 A HN 0.707 nan 8.150 nan 0.000 0.405 210 Y N 0.727 121.011 120.300 -0.027 0.000 2.409 210 Y HA 0.719 5.274 4.550 0.007 0.000 0.343 210 Y C -0.820 174.945 175.900 -0.225 0.000 0.973 210 Y CA -0.659 57.351 58.100 -0.150 0.000 1.064 210 Y CB 1.728 39.969 38.460 -0.365 0.000 1.207 210 Y HN 0.565 nan 8.280 nan 0.000 0.452 211 I N 6.814 127.151 120.570 -0.388 0.000 2.390 211 I HA 0.227 4.402 4.170 0.008 0.000 0.283 211 I C -1.140 174.903 176.117 -0.124 0.000 1.016 211 I CA -0.471 60.735 61.300 -0.156 0.000 1.151 211 I CB 0.477 38.416 38.000 -0.102 0.000 1.293 211 I HN 0.430 nan 8.210 nan 0.000 0.458 212 F N 4.832 124.963 119.950 0.303 0.000 2.495 212 F HA 0.137 4.668 4.527 0.007 0.000 0.365 212 F C 0.578 176.460 175.800 0.137 0.000 1.090 212 F CA -0.117 58.054 58.000 0.286 0.000 1.235 212 F CB 0.412 39.539 39.000 0.212 0.000 1.119 212 F HN 0.380 nan 8.300 nan 0.000 0.562 213 C N 4.934 124.404 119.300 0.284 0.000 2.251 213 C HA 0.218 4.683 4.460 0.008 0.000 0.323 213 C C 1.562 176.666 174.990 0.191 0.000 1.241 213 C CA -1.087 58.036 59.018 0.176 0.000 1.601 213 C CB 0.051 27.854 27.740 0.105 0.000 2.251 213 C HN 0.803 nan 8.230 nan 0.000 0.488 214 N N 1.642 120.438 118.700 0.159 0.000 2.120 214 N HA -0.101 4.644 4.740 0.008 0.000 0.188 214 N C 0.962 176.545 175.510 0.122 0.000 1.024 214 N CA 1.285 54.415 53.050 0.133 0.000 0.852 214 N CB 0.103 38.647 38.487 0.095 0.000 1.003 214 N HN 0.739 nan 8.380 nan 0.000 0.424 215 E N 0.148 120.411 120.200 0.105 0.000 2.511 215 E HA 0.037 4.392 4.350 0.008 0.000 0.214 215 E C -0.852 175.809 176.600 0.102 0.000 1.062 215 E CA -0.203 56.253 56.400 0.094 0.000 1.213 215 E CB 0.141 29.881 29.700 0.067 0.000 1.214 215 E HN 0.165 nan 8.360 nan 0.000 0.441 216 D N 1.635 122.119 120.400 0.139 0.000 2.435 216 D HA 0.020 4.665 4.640 0.008 0.000 0.230 216 D C 0.395 176.817 176.300 0.203 0.000 1.215 216 D CA 0.003 54.099 54.000 0.160 0.000 0.947 216 D CB 0.426 41.346 40.800 0.201 0.000 1.048 216 D HN -0.072 nan 8.370 nan 0.000 0.512 217 K N 0.906 121.393 120.400 0.145 0.000 2.643 217 K HA -0.035 4.290 4.320 0.008 0.000 0.193 217 K C 1.144 177.864 176.600 0.201 0.000 1.027 217 K CA 0.384 56.762 56.287 0.151 0.000 1.033 217 K CB 0.154 32.711 32.500 0.094 0.000 0.827 217 K HN 0.300 nan 8.250 nan 0.000 0.500 218 S N -0.840 115.024 115.700 0.273 0.000 2.733 218 S HA 0.161 4.635 4.470 0.008 0.000 0.247 218 S C -0.176 174.736 174.600 0.521 0.000 1.043 218 S CA -0.673 57.750 58.200 0.372 0.000 1.066 218 S CB 0.334 63.762 63.200 0.379 0.000 1.045 218 S HN 0.141 nan 8.310 nan 0.000 0.586 219 F N 2.367 122.531 119.950 0.357 0.000 3.282 219 F HA 0.518 5.050 4.527 0.007 0.000 0.398 219 F C -3.220 172.820 175.800 0.400 0.000 1.205 219 F CA -2.440 55.825 58.000 0.442 0.000 1.273 219 F CB 1.129 40.307 39.000 0.297 0.000 2.153 219 F HN -0.104 nan 8.300 nan 0.000 0.680 220 P HA 0.028 nan 4.420 nan 0.000 0.266 220 P C 1.104 178.695 177.300 0.486 0.000 1.195 220 P CA 0.318 63.701 63.100 0.471 0.000 0.768 220 P CB 1.310 33.214 31.700 0.340 0.000 0.838 221 V N 3.132 123.238 119.914 0.320 0.000 2.392 221 V HA -0.266 3.859 4.120 0.008 0.000 0.249 221 V C 1.964 178.204 176.094 0.243 0.000 1.059 221 V CA 1.978 64.438 62.300 0.266 0.000 1.051 221 V CB -0.840 31.078 31.823 0.160 0.000 0.658 221 V HN 0.597 nan 8.190 nan 0.000 0.455 222 E N -1.075 119.262 120.200 0.227 0.000 2.118 222 E HA -0.235 4.119 4.350 0.008 0.000 0.195 222 E C 1.971 178.805 176.600 0.390 0.000 0.992 222 E CA 1.504 58.030 56.400 0.209 0.000 0.804 222 E CB -0.170 29.611 29.700 0.136 0.000 0.741 222 E HN 0.641 nan 8.360 nan 0.000 0.458 223 F N 1.625 121.772 119.950 0.328 0.000 2.512 223 F HA 0.011 4.542 4.527 0.007 0.000 0.296 223 F C 1.985 178.276 175.800 0.818 0.000 1.110 223 F CA 0.793 59.079 58.000 0.476 0.000 1.446 223 F CB -0.032 39.275 39.000 0.512 0.000 1.092 223 F HN -0.053 nan 8.300 nan 0.000 0.554 224 Q N 0.035 120.301 119.800 0.776 0.000 2.016 224 Q HA -0.203 4.142 4.340 0.008 0.000 0.200 224 Q C 2.156 178.494 176.000 0.563 0.000 0.978 224 Q CA 1.615 57.772 55.803 0.589 0.000 0.833 224 Q CB -0.161 28.855 28.738 0.465 0.000 0.895 224 Q HN 0.225 nan 8.270 nan 0.000 0.427 225 K N 0.155 120.855 120.400 0.499 0.000 2.052 225 K HA -0.265 4.060 4.320 0.008 0.000 0.215 225 K C 1.572 178.315 176.600 0.239 0.000 1.053 225 K CA 2.011 58.460 56.287 0.271 0.000 0.934 225 K CB -0.413 32.091 32.500 0.006 0.000 0.717 225 K HN 0.299 nan 8.250 nan 0.000 0.450 226 W N 0.388 121.741 121.300 0.088 0.000 2.305 226 W HA -0.248 4.418 4.660 0.009 0.000 0.308 226 W C 1.538 177.969 176.519 -0.148 0.000 1.226 226 W CA 1.795 59.097 57.345 -0.071 0.000 1.253 226 W CB -0.368 29.009 29.460 -0.139 0.000 1.146 226 W HN 0.047 nan 8.180 nan 0.000 0.507 227 F N -0.978 119.061 119.950 0.150 0.000 2.259 227 F HA -0.171 4.361 4.527 0.008 0.000 0.298 227 F C 2.256 177.933 175.800 -0.206 0.000 1.088 227 F CA 1.314 59.280 58.000 -0.056 0.000 1.358 227 F CB -1.199 37.849 39.000 0.081 0.000 1.040 227 F HN -0.345 nan 8.300 nan 0.000 0.505 228 V N 0.038 119.930 119.914 -0.036 0.000 2.594 228 V HA -0.266 3.859 4.120 0.008 0.000 0.253 228 V C 1.848 177.880 176.094 -0.104 0.000 1.069 228 V CA 1.966 64.207 62.300 -0.098 0.000 1.082 228 V CB -0.543 31.241 31.823 -0.065 0.000 0.680 228 V HN 0.346 nan 8.190 nan 0.000 0.469 229 E N 0.136 120.228 120.200 -0.180 0.000 2.250 229 E HA -0.076 4.279 4.350 0.008 0.000 0.192 229 E C 2.211 178.630 176.600 -0.302 0.000 0.986 229 E CA 0.999 57.271 56.400 -0.213 0.000 0.849 229 E CB -0.092 29.475 29.700 -0.221 0.000 0.797 229 E HN 0.720 nan 8.360 nan 0.000 0.482 230 S N -0.509 114.906 115.700 -0.475 0.000 2.522 230 S HA -0.002 4.473 4.470 0.008 0.000 0.227 230 S C 1.663 176.134 174.600 -0.215 0.000 0.986 230 S CA 0.400 58.324 58.200 -0.460 0.000 0.929 230 S CB 0.364 63.081 63.200 -0.805 0.000 0.769 230 S HN 0.048 nan 8.310 nan 0.000 0.529 231 V N -0.107 119.720 119.914 -0.145 0.000 3.161 231 V HA 0.562 4.687 4.120 0.008 0.000 0.221 231 V C 1.111 177.178 176.094 -0.044 0.000 1.296 231 V CA 0.416 62.674 62.300 -0.070 0.000 1.306 231 V CB -0.287 31.513 31.823 -0.039 0.000 1.171 231 V HN 0.811 nan 8.190 nan 0.000 0.513 232 G N -0.029 108.743 108.800 -0.047 0.000 2.629 232 G HA2 0.501 4.466 3.960 0.008 0.000 0.686 232 G HA3 0.501 4.466 3.960 0.008 0.000 0.686 232 G C -0.661 174.244 174.900 0.008 0.000 1.232 232 G CA -0.059 45.029 45.100 -0.020 0.000 0.803 232 G HN 1.355 nan 8.290 nan 0.000 0.638 233 A N -0.318 122.517 122.820 0.024 0.000 2.525 233 A HA 0.915 5.240 4.320 0.008 0.000 0.291 233 A C 0.249 177.860 177.584 0.046 0.000 1.268 233 A CA 0.613 52.680 52.037 0.050 0.000 0.712 233 A CB 0.982 20.026 19.000 0.074 0.000 1.320 233 A HN 0.783 nan 8.150 nan 0.000 0.456 234 D N -0.889 119.542 120.400 0.053 0.000 2.473 234 D HA 0.278 4.923 4.640 0.008 0.000 0.230 234 D C 0.123 176.451 176.300 0.046 0.000 1.097 234 D CA 0.610 54.633 54.000 0.039 0.000 0.861 234 D CB 0.617 41.433 40.800 0.026 0.000 1.114 234 D HN 0.384 nan 8.370 nan 0.000 0.500 235 K N -0.019 120.419 120.400 0.063 0.000 2.555 235 K HA 0.596 4.921 4.320 0.008 0.000 0.279 235 K C -2.023 174.637 176.600 0.100 0.000 0.986 235 K CA -0.995 55.334 56.287 0.071 0.000 0.880 235 K CB 2.749 35.282 32.500 0.055 0.000 1.474 235 K HN -0.191 nan 8.250 nan 0.000 0.433 236 V N -0.527 119.460 119.914 0.121 0.000 2.697 236 V HA 0.535 4.660 4.120 0.008 0.000 0.296 236 V C -1.309 174.907 176.094 0.203 0.000 1.140 236 V CA -1.050 61.354 62.300 0.174 0.000 0.921 236 V CB 1.474 33.457 31.823 0.267 0.000 1.036 236 V HN 0.590 nan 8.190 nan 0.000 0.438 237 K N 3.196 123.707 120.400 0.185 0.000 2.208 237 K HA 0.667 4.992 4.320 0.008 0.000 0.247 237 K C -0.576 176.205 176.600 0.302 0.000 0.953 237 K CA -0.488 55.912 56.287 0.187 0.000 0.837 237 K CB 3.123 35.685 32.500 0.104 0.000 1.131 237 K HN 1.067 nan 8.250 nan 0.000 0.431 238 E N 2.823 123.186 120.200 0.271 0.000 2.199 238 E HA 0.385 4.740 4.350 0.008 0.000 0.269 238 E C -0.988 175.713 176.600 0.169 0.000 0.899 238 E CA -0.682 55.895 56.400 0.295 0.000 0.772 238 E CB 1.189 31.029 29.700 0.234 0.000 1.155 238 E HN 0.422 nan 8.360 nan 0.000 0.408 239 I N 4.369 125.034 120.570 0.159 0.000 2.355 239 I HA 0.178 4.353 4.170 0.008 0.000 0.288 239 I C 1.002 177.174 176.117 0.091 0.000 0.999 239 I CA -0.812 60.547 61.300 0.099 0.000 1.163 239 I CB 1.568 39.613 38.000 0.075 0.000 1.316 239 I HN 0.640 nan 8.210 nan 0.000 0.454 240 K N 3.695 124.136 120.400 0.068 0.000 2.057 240 K HA -0.069 4.256 4.320 0.008 0.000 0.207 240 K C 0.523 177.156 176.600 0.056 0.000 1.049 240 K CA 1.341 57.664 56.287 0.060 0.000 0.931 240 K CB 0.188 32.715 32.500 0.045 0.000 0.714 240 K HN 0.589 nan 8.250 nan 0.000 0.440 241 E N -0.163 120.065 120.200 0.047 0.000 2.869 241 E HA 0.192 4.547 4.350 0.008 0.000 0.207 241 E C -1.113 175.509 176.600 0.036 0.000 0.986 241 E CA -0.314 56.110 56.400 0.041 0.000 1.131 241 E CB 1.371 31.090 29.700 0.032 0.000 1.098 241 E HN 0.131 nan 8.360 nan 0.000 0.459 242 A N 2.126 124.972 122.820 0.043 0.000 2.260 242 A HA 0.301 4.625 4.320 0.008 0.000 0.308 242 A C 0.094 177.699 177.584 0.035 0.000 1.254 242 A CA -0.795 51.260 52.037 0.029 0.000 0.874 242 A CB 0.414 19.433 19.000 0.031 0.000 1.153 242 A HN 0.136 nan 8.150 nan 0.000 0.527 243 D N 2.645 123.048 120.400 0.005 0.000 2.289 243 D HA 0.333 4.978 4.640 0.008 0.000 0.266 243 D C 1.391 177.688 176.300 -0.005 0.000 1.243 243 D CA 0.192 54.192 54.000 -0.000 0.000 1.019 243 D CB -0.068 40.708 40.800 -0.040 0.000 1.126 243 D HN 0.394 nan 8.370 nan 0.000 0.541 244 A N -1.226 121.580 122.820 -0.023 0.000 2.019 244 A HA -0.070 4.255 4.320 0.008 0.000 0.219 244 A C 1.287 178.863 177.584 -0.013 0.000 1.164 244 A CA 1.025 53.075 52.037 0.023 0.000 0.644 244 A CB -0.579 18.429 19.000 0.013 0.000 0.805 244 A HN 0.408 nan 8.150 nan 0.000 0.449 245 M N 0.392 119.862 119.600 -0.216 0.000 3.307 245 M HA 0.222 4.706 4.480 0.008 0.000 0.222 245 M C 1.434 177.585 176.300 -0.249 0.000 1.243 245 M CA -0.319 54.766 55.300 -0.359 0.000 1.270 245 M CB -0.563 31.666 32.600 -0.619 0.000 1.187 245 M HN 0.290 nan 8.290 nan 0.000 0.598 246 G N 2.523 111.225 108.800 -0.163 0.000 2.450 246 G HA2 -0.204 3.761 3.960 0.008 0.000 0.220 246 G HA3 -0.204 3.761 3.960 0.008 0.000 0.220 246 G C 1.406 176.236 174.900 -0.116 0.000 1.130 246 G CA 0.589 45.633 45.100 -0.094 0.000 0.760 246 G HN 0.612 nan 8.290 nan 0.000 0.557 247 M N -0.301 119.177 119.600 -0.204 0.000 2.557 247 M HA 0.293 4.778 4.480 0.008 0.000 0.259 247 M C 1.715 177.912 176.300 -0.172 0.000 1.086 247 M CA 1.241 56.442 55.300 -0.165 0.000 1.096 247 M CB -0.669 31.777 32.600 -0.256 0.000 1.424 247 M HN 0.251 nan 8.290 nan 0.000 0.488 248 L N 0.274 121.390 121.223 -0.178 0.000 2.500 248 L HA 0.093 4.438 4.340 0.008 0.000 0.219 248 L C 2.555 179.401 176.870 -0.040 0.000 1.057 248 L CA 0.725 55.511 54.840 -0.090 0.000 0.854 248 L CB -0.202 41.857 42.059 -0.001 0.000 1.078 248 L HN 0.362 nan 8.230 nan 0.000 0.480 249 S N -1.099 114.569 115.700 -0.054 0.000 2.377 249 S HA -0.023 4.452 4.470 0.008 0.000 0.223 249 S C 1.258 175.846 174.600 -0.020 0.000 1.030 249 S CA 0.481 58.669 58.200 -0.020 0.000 0.970 249 S CB 0.049 63.233 63.200 -0.026 0.000 0.830 249 S HN 0.304 nan 8.310 nan 0.000 0.473 250 Q N 0.584 120.363 119.800 -0.034 0.000 2.409 250 Q HA 0.279 4.624 4.340 0.008 0.000 0.345 250 Q C -2.248 173.734 176.000 -0.031 0.000 0.847 250 Q CA -1.311 54.479 55.803 -0.022 0.000 1.092 250 Q CB 1.502 30.235 28.738 -0.007 0.000 1.377 250 Q HN 0.390 nan 8.270 nan 0.000 0.399 251 P HA -0.180 nan 4.420 nan 0.000 0.215 251 P C 0.947 178.221 177.300 -0.043 0.000 1.157 251 P CA 1.204 64.272 63.100 -0.053 0.000 0.868 251 P CB 0.202 31.852 31.700 -0.083 0.000 0.788 252 R N 0.000 120.478 120.500 -0.037 0.000 2.355 252 R HA -0.075 4.270 4.340 0.008 0.000 0.219 252 R C 1.376 177.661 176.300 -0.025 0.000 1.107 252 R CA 0.992 57.074 56.100 -0.030 0.000 1.021 252 R CB -0.863 29.425 30.300 -0.021 0.000 0.852 252 R HN 0.348 nan 8.270 nan 0.000 0.475 253 E N -0.670 119.516 120.200 -0.022 0.000 2.391 253 E HA 0.082 4.437 4.350 0.008 0.000 0.206 253 E C 1.845 178.435 176.600 -0.017 0.000 0.851 253 E CA 0.065 56.458 56.400 -0.012 0.000 1.059 253 E CB 0.136 29.837 29.700 0.001 0.000 1.065 253 E HN -0.107 nan 8.360 nan 0.000 0.512 254 V N 0.631 120.532 119.914 -0.022 0.000 2.343 254 V HA -0.313 3.812 4.120 0.008 0.000 0.247 254 V C 2.320 178.373 176.094 -0.068 0.000 1.051 254 V CA 1.809 64.093 62.300 -0.027 0.000 1.036 254 V CB -0.393 31.427 31.823 -0.004 0.000 0.654 254 V HN 0.485 nan 8.190 nan 0.000 0.451 255 C N 0.278 119.529 119.300 -0.081 0.000 2.442 255 C HA -0.138 4.327 4.460 0.008 0.000 0.279 255 C C 2.956 177.880 174.990 -0.109 0.000 1.237 255 C CA 1.148 60.089 59.018 -0.127 0.000 1.722 255 C CB -0.887 26.792 27.740 -0.101 0.000 2.056 255 C HN 0.480 nan 8.230 nan 0.000 0.469 256 K N 0.570 120.934 120.400 -0.060 0.000 2.000 256 K HA -0.189 4.136 4.320 0.008 0.000 0.218 256 K C 2.038 178.617 176.600 -0.035 0.000 1.053 256 K CA 1.848 58.114 56.287 -0.036 0.000 0.946 256 K CB -1.713 30.778 32.500 -0.015 0.000 0.723 256 K HN 0.675 nan 8.250 nan 0.000 0.446 257 C N 0.703 119.987 119.300 -0.026 0.000 2.304 257 C HA -0.220 4.245 4.460 0.008 0.000 0.269 257 C C 2.817 177.789 174.990 -0.030 0.000 1.136 257 C CA 1.282 60.290 59.018 -0.016 0.000 1.796 257 C CB -1.103 26.629 27.740 -0.013 0.000 2.017 257 C HN 0.482 nan 8.230 nan 0.000 0.431 258 L N 0.083 121.260 121.223 -0.076 0.000 2.056 258 L HA -0.064 4.281 4.340 0.008 0.000 0.207 258 L C 2.294 179.136 176.870 -0.047 0.000 1.078 258 L CA 1.656 56.442 54.840 -0.090 0.000 0.749 258 L CB -0.663 41.265 42.059 -0.218 0.000 0.901 258 L HN 0.374 nan 8.230 nan 0.000 0.433 259 L N -0.941 120.226 121.223 -0.093 0.000 1.989 259 L HA -0.288 4.057 4.340 0.008 0.000 0.211 259 L C 2.314 179.195 176.870 0.018 0.000 1.071 259 L CA 1.744 56.570 54.840 -0.024 0.000 0.749 259 L CB -1.119 40.922 42.059 -0.031 0.000 0.890 259 L HN 0.322 nan 8.230 nan 0.000 0.431 260 D N 0.365 120.770 120.400 0.008 0.000 2.170 260 D HA -0.252 4.393 4.640 0.008 0.000 0.193 260 D C 2.195 178.509 176.300 0.023 0.000 1.004 260 D CA 1.799 55.810 54.000 0.019 0.000 0.860 260 D CB -0.075 40.736 40.800 0.019 0.000 0.931 260 D HN 0.400 nan 8.370 nan 0.000 0.448 261 I N 0.964 121.548 120.570 0.023 0.000 2.315 261 I HA -0.167 4.008 4.170 0.008 0.000 0.248 261 I C 1.379 177.505 176.117 0.016 0.000 1.117 261 I CA 0.716 62.029 61.300 0.022 0.000 1.404 261 I CB -0.224 37.787 38.000 0.018 0.000 1.071 261 I HN -0.083 nan 8.210 nan 0.000 0.419 262 S N 0.205 115.921 115.700 0.026 0.000 3.149 262 S HA 0.327 4.802 4.470 0.008 0.000 0.228 262 S C -0.416 174.187 174.600 0.006 0.000 1.393 262 S CA -0.586 57.613 58.200 -0.003 0.000 1.224 262 S CB -0.177 63.005 63.200 -0.030 0.000 1.112 262 S HN 0.207 nan 8.310 nan 0.000 0.502 263 D N 0.000 120.406 120.400 0.011 0.000 6.856 263 D HA 0.000 4.645 4.640 0.008 0.000 0.175 263 D CA 0.000 54.009 54.000 0.015 0.000 0.868 263 D CB 0.000 40.814 40.800 0.024 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683