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 1q51_1_K DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.569 175.510 0.098 0.000 1.280 18 N CA 0.000 53.236 53.050 0.310 0.000 0.885 18 N CB 0.000 38.723 38.487 0.393 0.000 1.341 19 P HA 0.022 nan 4.420 nan 0.000 0.218 19 P C 0.285 177.633 177.300 0.080 0.000 1.149 19 P CA 0.657 63.682 63.100 -0.126 0.000 0.817 19 P CB 0.046 31.567 31.700 -0.299 0.000 0.785 20 F N 1.580 121.540 119.950 0.017 0.000 2.533 20 F HA 0.137 4.664 4.527 0.001 0.000 0.378 20 F C 0.338 176.203 175.800 0.109 0.000 1.070 20 F CA -0.794 57.240 58.000 0.056 0.000 1.172 20 F CB -0.130 38.882 39.000 0.019 0.000 1.085 20 F HN -0.222 nan 8.300 nan 0.000 0.552 21 D N 5.663 125.835 120.400 -0.381 0.000 2.467 21 D HA 0.327 4.968 4.640 0.001 0.000 0.220 21 D C 0.869 176.770 176.300 -0.665 0.000 1.103 21 D CA 0.117 53.899 54.000 -0.363 0.000 0.886 21 D CB 1.281 41.988 40.800 -0.154 0.000 1.025 21 D HN 0.665 nan 8.370 nan 0.000 0.514 22 A N 4.713 127.097 122.820 -0.727 0.000 1.948 22 A HA -0.227 4.094 4.320 0.001 0.000 0.220 22 A C 1.953 179.408 177.584 -0.215 0.000 1.177 22 A CA 1.337 53.085 52.037 -0.483 0.000 0.636 22 A CB -0.303 18.670 19.000 -0.045 0.000 0.815 22 A HN 0.601 nan 8.150 nan 0.000 0.449 23 K N -0.590 119.693 120.400 -0.194 0.000 2.281 23 K HA -0.065 4.256 4.320 0.001 0.000 0.203 23 K C 1.864 178.300 176.600 -0.274 0.000 1.046 23 K CA 0.938 57.123 56.287 -0.170 0.000 0.938 23 K CB -0.240 32.176 32.500 -0.141 0.000 0.737 23 K HN 0.496 nan 8.250 nan 0.000 0.458 24 A N -0.171 122.397 122.820 -0.419 0.000 2.178 24 A HA 0.016 4.336 4.320 0.001 0.000 0.211 24 A C -0.211 176.765 177.584 -1.013 0.000 1.157 24 A CA 0.067 51.622 52.037 -0.804 0.000 0.780 24 A CB -0.020 18.449 19.000 -0.885 0.000 0.828 24 A HN 0.252 nan 8.150 nan 0.000 0.476 25 W N -0.675 120.486 121.300 -0.231 0.000 2.819 25 W HA 0.684 5.344 4.660 0.001 0.000 0.337 25 W C -0.155 176.394 176.519 0.051 0.000 1.077 25 W CA -0.821 56.482 57.345 -0.070 0.000 1.226 25 W CB 1.258 30.673 29.460 -0.076 0.000 1.419 25 W HN -0.182 nan 8.180 nan 0.000 0.502 26 R N 2.048 122.765 120.500 0.361 0.000 2.740 26 R HA 0.554 4.894 4.340 0.001 0.000 0.282 26 R C -0.598 175.857 176.300 0.258 0.000 0.969 26 R CA -1.396 54.863 56.100 0.265 0.000 0.918 26 R CB 1.490 31.857 30.300 0.112 0.000 1.175 26 R HN 0.556 nan 8.270 nan 0.000 0.464 27 L N 1.166 122.474 121.223 0.142 0.000 2.483 27 L HA 0.153 4.494 4.340 0.001 0.000 0.275 27 L C 0.289 177.103 176.870 -0.092 0.000 1.220 27 L CA -0.281 54.512 54.840 -0.079 0.000 0.833 27 L CB 0.272 42.298 42.059 -0.055 0.000 1.102 27 L HN 0.114 nan 8.230 nan 0.000 0.490 28 V N 1.483 121.265 119.914 -0.219 0.000 2.498 28 V HA 0.091 4.212 4.120 0.001 0.000 0.279 28 V C -0.071 176.043 176.094 0.034 0.000 1.048 28 V CA -0.786 61.404 62.300 -0.183 0.000 0.967 28 V CB 1.177 32.625 31.823 -0.624 0.000 0.988 28 V HN 0.610 nan 8.190 nan 0.000 0.473 29 D N 3.701 124.124 120.400 0.038 0.000 2.424 29 D HA 0.380 5.021 4.640 0.001 0.000 0.244 29 D C 1.124 177.399 176.300 -0.042 0.000 1.134 29 D CA 1.369 55.381 54.000 0.019 0.000 0.881 29 D CB 1.314 42.121 40.800 0.013 0.000 1.191 29 D HN 0.980 nan 8.370 nan 0.000 0.445 30 G N 1.355 110.078 108.800 -0.128 0.000 2.163 30 G HA2 -0.264 3.697 3.960 0.001 0.000 0.213 30 G HA3 -0.264 3.697 3.960 0.001 0.000 0.213 30 G C 0.349 174.887 174.900 -0.603 0.000 0.991 30 G CA -0.477 44.409 45.100 -0.356 0.000 0.653 30 G HN 0.444 nan 8.290 nan 0.000 0.518 31 F N 1.132 121.051 119.950 -0.051 0.000 2.814 31 F HA 0.279 4.807 4.527 0.001 0.000 0.326 31 F C 1.388 177.170 175.800 -0.030 0.000 1.159 31 F CA -0.082 57.898 58.000 -0.034 0.000 1.234 31 F CB 0.638 39.631 39.000 -0.013 0.000 1.016 31 F HN 0.077 nan 8.300 nan 0.000 0.510 32 D N 0.237 120.678 120.400 0.067 0.000 2.182 32 D HA -0.217 4.424 4.640 0.001 0.000 0.201 32 D C 1.644 177.976 176.300 0.053 0.000 0.986 32 D CA 1.546 55.573 54.000 0.045 0.000 0.847 32 D CB -0.077 40.730 40.800 0.013 0.000 0.942 32 D HN 0.351 nan 8.370 nan 0.000 0.467 33 D N 0.634 121.069 120.400 0.059 0.000 2.349 33 D HA -0.072 4.568 4.640 0.001 0.000 0.224 33 D C 0.374 176.738 176.300 0.107 0.000 1.029 33 D CA -0.040 54.001 54.000 0.068 0.000 0.879 33 D CB -0.318 40.513 40.800 0.053 0.000 0.906 33 D HN 0.248 nan 8.370 nan 0.000 0.528 34 L N 1.535 122.828 121.223 0.117 0.000 2.462 34 L HA 0.085 4.425 4.340 0.001 0.000 0.272 34 L C 1.888 178.809 176.870 0.086 0.000 1.166 34 L CA 0.222 55.122 54.840 0.100 0.000 0.880 34 L CB 0.986 43.083 42.059 0.063 0.000 1.142 34 L HN 0.060 nan 8.230 nan 0.000 0.473 35 T N -3.191 111.438 114.554 0.126 0.000 3.026 35 T HA 0.060 4.411 4.350 0.001 0.000 0.245 35 T C 0.915 175.662 174.700 0.079 0.000 1.004 35 T CA 0.071 62.241 62.100 0.116 0.000 1.069 35 T CB 0.208 69.178 68.868 0.170 0.000 1.005 35 T HN 0.465 nan 8.240 nan 0.000 0.472 36 D N 0.496 120.930 120.400 0.057 0.000 2.379 36 D HA 0.381 5.021 4.640 0.001 0.000 0.208 36 D C -0.036 176.256 176.300 -0.013 0.000 1.065 36 D CA 0.088 54.113 54.000 0.041 0.000 0.848 36 D CB 0.624 41.449 40.800 0.042 0.000 0.949 36 D HN 0.381 nan 8.370 nan 0.000 0.509 37 I N 0.474 120.997 120.570 -0.077 0.000 2.802 37 I HA 0.193 4.364 4.170 0.001 0.000 0.298 37 I C -0.146 175.893 176.117 -0.129 0.000 1.176 37 I CA -0.630 60.571 61.300 -0.164 0.000 1.025 37 I CB 2.080 39.915 38.000 -0.276 0.000 1.243 37 I HN -0.204 nan 8.210 nan 0.000 0.424 38 T N 1.564 116.038 114.554 -0.134 0.000 2.940 38 T HA 0.666 5.017 4.350 0.001 0.000 0.288 38 T C -1.210 173.440 174.700 -0.084 0.000 1.033 38 T CA -0.660 61.380 62.100 -0.100 0.000 1.033 38 T CB 2.465 71.320 68.868 -0.022 0.000 1.079 38 T HN 0.406 nan 8.240 nan 0.000 0.496 39 Y N 1.683 121.756 120.300 -0.379 0.000 2.307 39 Y HA 0.478 5.028 4.550 0.001 0.000 0.323 39 Y C -1.552 174.076 175.900 -0.453 0.000 1.100 39 Y CA -1.537 56.331 58.100 -0.387 0.000 1.140 39 Y CB 0.774 38.904 38.460 -0.550 0.000 1.159 39 Y HN 0.974 nan 8.280 nan 0.000 0.436 40 H N 2.926 121.961 119.070 -0.058 0.000 2.747 40 H HA 0.725 5.282 4.556 0.001 0.000 0.371 40 H C -0.842 174.532 175.328 0.077 0.000 1.161 40 H CA -1.035 55.003 56.048 -0.016 0.000 1.167 40 H CB 1.877 31.708 29.762 0.115 0.000 1.732 40 H HN 0.551 nan 8.280 nan 0.000 0.544 41 R N 0.856 121.528 120.500 0.287 0.000 2.589 41 R HA 0.260 4.600 4.340 0.001 0.000 0.293 41 R C -0.818 175.773 176.300 0.486 0.000 0.963 41 R CA -0.630 55.670 56.100 0.332 0.000 0.905 41 R CB 0.768 31.135 30.300 0.111 0.000 1.144 41 R HN 0.744 nan 8.270 nan 0.000 0.459 42 H N 3.589 122.815 119.070 0.260 0.000 2.707 42 H HA 0.028 4.584 4.556 0.001 0.000 0.359 42 H C 1.109 176.359 175.328 -0.130 0.000 1.113 42 H CA 0.701 56.620 56.048 -0.216 0.000 1.422 42 H CB 1.387 30.900 29.762 -0.416 0.000 1.443 42 H HN 0.588 nan 8.280 nan 0.000 0.591 43 V N 1.514 121.042 119.914 -0.643 0.000 2.490 43 V HA -0.169 3.952 4.120 0.001 0.000 0.250 43 V C 0.863 176.868 176.094 -0.149 0.000 1.061 43 V CA 2.031 64.128 62.300 -0.339 0.000 1.064 43 V CB -0.091 31.509 31.823 -0.371 0.000 0.670 43 V HN 0.689 nan 8.190 nan 0.000 0.461 44 D N -1.122 119.268 120.400 -0.016 0.000 2.626 44 D HA 0.135 4.775 4.640 0.001 0.000 0.274 44 D C 0.157 176.541 176.300 0.140 0.000 1.045 44 D CA 0.215 54.271 54.000 0.093 0.000 0.925 44 D CB 0.023 40.869 40.800 0.076 0.000 1.260 44 D HN 0.445 nan 8.370 nan 0.000 0.490 45 D N 0.956 121.507 120.400 0.251 0.000 2.313 45 D HA 0.339 4.980 4.640 0.001 0.000 0.247 45 D C 0.303 176.630 176.300 0.046 0.000 1.094 45 D CA -0.205 53.799 54.000 0.006 0.000 0.925 45 D CB 1.117 41.732 40.800 -0.307 0.000 1.188 45 D HN -0.056 nan 8.370 nan 0.000 0.430 46 A N 1.507 124.342 122.820 0.025 0.000 2.958 46 A HA 0.308 4.628 4.320 0.001 0.000 0.247 46 A C -0.018 177.610 177.584 0.074 0.000 1.679 46 A CA -0.001 52.067 52.037 0.051 0.000 1.345 46 A CB -0.699 18.320 19.000 0.032 0.000 1.013 46 A HN 0.344 nan 8.150 nan 0.000 0.641 47 T N 0.022 114.646 114.554 0.117 0.000 2.886 47 T HA 0.556 4.907 4.350 0.001 0.000 0.292 47 T C -0.228 174.680 174.700 0.346 0.000 1.012 47 T CA -0.338 61.872 62.100 0.183 0.000 0.982 47 T CB 1.701 70.644 68.868 0.126 0.000 1.018 47 T HN 0.724 nan 8.240 nan 0.000 0.451 48 V N 0.634 120.747 119.914 0.331 0.000 3.019 48 V HA 0.816 4.936 4.120 0.001 0.000 0.317 48 V C -0.511 175.726 176.094 0.237 0.000 1.094 48 V CA -1.353 61.174 62.300 0.378 0.000 1.000 48 V CB 2.038 34.079 31.823 0.362 0.000 1.060 48 V HN 0.882 nan 8.190 nan 0.000 0.443 49 R N 1.578 122.108 120.500 0.050 0.000 2.409 49 R HA 0.765 5.106 4.340 0.001 0.000 0.313 49 R C -2.080 174.194 176.300 -0.043 0.000 0.953 49 R CA -0.420 55.544 56.100 -0.227 0.000 0.849 49 R CB 1.952 31.659 30.300 -0.989 0.000 1.171 49 R HN 0.755 nan 8.270 nan 0.000 0.458 50 V N 3.454 123.321 119.914 -0.078 0.000 2.444 50 V HA 0.754 4.875 4.120 0.001 0.000 0.294 50 V C -0.632 175.354 176.094 -0.180 0.000 1.022 50 V CA -0.622 61.584 62.300 -0.157 0.000 0.850 50 V CB 1.482 33.155 31.823 -0.249 0.000 0.992 50 V HN 0.915 nan 8.190 nan 0.000 0.426 51 A N 4.332 127.021 122.820 -0.218 0.000 2.455 51 A HA 0.850 5.170 4.320 0.001 0.000 0.300 51 A C -0.989 176.455 177.584 -0.233 0.000 1.040 51 A CA -0.534 51.406 52.037 -0.162 0.000 0.697 51 A CB 0.983 19.936 19.000 -0.079 0.000 1.265 51 A HN 0.575 nan 8.150 nan 0.000 0.407 52 F N 1.512 121.428 119.950 -0.056 0.000 2.529 52 F HA 0.230 4.757 4.527 0.001 0.000 0.365 52 F C 1.280 177.045 175.800 -0.059 0.000 1.102 52 F CA 0.936 58.887 58.000 -0.081 0.000 1.271 52 F CB 0.837 39.757 39.000 -0.134 0.000 1.120 52 F HN 0.692 nan 8.300 nan 0.000 0.579 53 N N 2.386 121.157 118.700 0.119 0.000 2.610 53 N HA 0.225 4.965 4.740 0.001 0.000 0.307 53 N C -1.016 174.523 175.510 0.048 0.000 1.813 53 N CA -0.332 52.746 53.050 0.047 0.000 0.901 53 N CB 0.186 38.669 38.487 -0.006 0.000 1.354 53 N HN 0.464 nan 8.380 nan 0.000 0.491 54 R N 0.424 120.962 120.500 0.064 0.000 2.835 54 R HA 0.295 4.636 4.340 0.001 0.000 0.290 54 R C -1.894 174.399 176.300 -0.012 0.000 1.410 54 R CA -1.311 54.801 56.100 0.021 0.000 1.590 54 R CB 1.032 31.347 30.300 0.025 0.000 1.288 54 R HN 0.167 nan 8.270 nan 0.000 0.637 55 P HA -0.173 nan 4.420 nan 0.000 0.222 55 P C 0.276 177.533 177.300 -0.072 0.000 1.147 55 P CA 1.195 64.270 63.100 -0.041 0.000 0.790 55 P CB 0.404 32.070 31.700 -0.057 0.000 0.780 56 E N 0.378 120.537 120.200 -0.068 0.000 2.160 56 E HA -0.112 4.239 4.350 0.001 0.000 0.195 56 E C 1.316 177.865 176.600 -0.084 0.000 0.991 56 E CA 1.201 57.556 56.400 -0.075 0.000 0.810 56 E CB -0.965 28.700 29.700 -0.059 0.000 0.742 56 E HN 0.257 nan 8.360 nan 0.000 0.466 57 V N -2.194 117.669 119.914 -0.085 0.000 2.887 57 V HA 0.390 4.510 4.120 0.001 0.000 0.370 57 V C -0.020 175.992 176.094 -0.137 0.000 1.322 57 V CA -0.900 61.335 62.300 -0.109 0.000 1.267 57 V CB -0.100 31.662 31.823 -0.101 0.000 1.344 57 V HN 0.064 nan 8.190 nan 0.000 0.573 58 R N 1.536 121.963 120.500 -0.121 0.000 3.525 58 R HA -0.218 4.123 4.340 0.001 0.000 0.276 58 R C 0.542 176.754 176.300 -0.147 0.000 1.116 58 R CA 0.926 56.956 56.100 -0.117 0.000 0.745 58 R CB -2.513 27.685 30.300 -0.170 0.000 1.185 58 R HN 0.884 nan 8.270 nan 0.000 0.454 59 N N -2.454 116.167 118.700 -0.133 0.000 2.721 59 N HA -0.220 4.521 4.740 0.001 0.000 0.249 59 N C 0.123 175.405 175.510 -0.380 0.000 1.072 59 N CA 1.331 54.270 53.050 -0.186 0.000 0.710 59 N CB -0.850 37.539 38.487 -0.163 0.000 0.993 59 N HN 0.648 nan 8.380 nan 0.000 0.547 60 A N 0.336 122.974 122.820 -0.304 0.000 2.498 60 A HA 0.372 4.693 4.320 0.001 0.000 0.239 60 A C 0.444 177.869 177.584 -0.266 0.000 1.068 60 A CA -0.070 51.733 52.037 -0.392 0.000 0.766 60 A CB -0.077 18.740 19.000 -0.306 0.000 1.003 60 A HN 0.324 nan 8.150 nan 0.000 0.497 61 F N 1.125 120.953 119.950 -0.204 0.000 2.415 61 F HA 0.685 5.213 4.527 0.001 0.000 0.348 61 F C 0.464 176.247 175.800 -0.028 0.000 1.119 61 F CA -1.248 56.711 58.000 -0.067 0.000 1.069 61 F CB 0.798 39.802 39.000 0.007 0.000 1.124 61 F HN 0.752 nan 8.300 nan 0.000 0.472 62 R N 3.003 123.637 120.500 0.222 0.000 2.608 62 R HA 0.598 4.939 4.340 0.001 0.000 0.255 62 R C -2.419 174.002 176.300 0.202 0.000 1.086 62 R CA -1.746 54.456 56.100 0.170 0.000 1.125 62 R CB 0.020 30.384 30.300 0.107 0.000 1.193 62 R HN 0.276 nan 8.270 nan 0.000 0.553 63 P HA -0.222 nan 4.420 nan 0.000 0.216 63 P C 0.830 178.199 177.300 0.114 0.000 1.150 63 P CA 1.559 64.742 63.100 0.137 0.000 0.843 63 P CB -0.095 31.685 31.700 0.133 0.000 0.787 64 H N -0.889 118.213 119.070 0.052 0.000 2.423 64 H HA -0.074 4.483 4.556 0.001 0.000 0.297 64 H C 1.470 176.810 175.328 0.019 0.000 1.075 64 H CA 2.095 58.163 56.048 0.033 0.000 1.342 64 H CB -0.776 29.006 29.762 0.034 0.000 1.395 64 H HN -0.018 nan 8.280 nan 0.000 0.530 65 T N -0.308 114.212 114.554 -0.057 0.000 2.708 65 T HA -0.134 4.216 4.350 0.001 0.000 0.266 65 T C 2.268 176.874 174.700 -0.156 0.000 1.037 65 T CA 1.515 63.569 62.100 -0.077 0.000 1.146 65 T CB -0.650 68.326 68.868 0.180 0.000 0.865 65 T HN 0.164 nan 8.240 nan 0.000 0.435 66 V N 2.294 122.111 119.914 -0.162 0.000 2.332 66 V HA -0.207 3.913 4.120 0.001 0.000 0.248 66 V C 2.490 178.312 176.094 -0.453 0.000 1.055 66 V CA 1.685 63.773 62.300 -0.352 0.000 1.038 66 V CB -0.648 30.918 31.823 -0.429 0.000 0.651 66 V HN 0.449 nan 8.190 nan 0.000 0.450 67 D N 0.002 120.171 120.400 -0.386 0.000 2.106 67 D HA -0.200 4.441 4.640 0.001 0.000 0.191 67 D C 2.245 178.455 176.300 -0.151 0.000 0.997 67 D CA 1.756 55.617 54.000 -0.232 0.000 0.834 67 D CB -0.087 40.681 40.800 -0.054 0.000 0.956 67 D HN 0.598 nan 8.370 nan 0.000 0.448 68 E N 0.092 120.141 120.200 -0.251 0.000 2.072 68 E HA -0.156 4.195 4.350 0.001 0.000 0.191 68 E C 2.186 178.650 176.600 -0.228 0.000 0.985 68 E CA 0.214 56.484 56.400 -0.217 0.000 0.801 68 E CB -0.082 29.438 29.700 -0.301 0.000 0.750 68 E HN 0.092 nan 8.360 nan 0.000 0.452 69 L N 0.481 121.540 121.223 -0.274 0.000 2.012 69 L HA -0.216 4.125 4.340 0.001 0.000 0.210 69 L C 2.202 178.917 176.870 -0.258 0.000 1.073 69 L CA 1.723 56.366 54.840 -0.328 0.000 0.748 69 L CB -0.726 41.132 42.059 -0.336 0.000 0.891 69 L HN 0.126 nan 8.230 nan 0.000 0.431 70 Y N 0.183 120.320 120.300 -0.272 0.000 2.070 70 Y HA -0.335 4.215 4.550 0.001 0.000 0.280 70 Y C 2.847 178.678 175.900 -0.114 0.000 1.148 70 Y CA 2.176 60.171 58.100 -0.176 0.000 1.125 70 Y CB -0.162 38.218 38.460 -0.133 0.000 0.975 70 Y HN 0.107 nan 8.280 nan 0.000 0.492 71 R N -0.749 119.815 120.500 0.108 0.000 2.096 71 R HA -0.198 4.143 4.340 0.001 0.000 0.240 71 R C 2.233 178.516 176.300 -0.028 0.000 1.139 71 R CA 2.014 58.190 56.100 0.127 0.000 0.952 71 R CB -0.829 29.578 30.300 0.179 0.000 0.854 71 R HN 0.268 nan 8.270 nan 0.000 0.436 72 V N 0.898 120.649 119.914 -0.271 0.000 2.295 72 V HA -0.237 3.884 4.120 0.001 0.000 0.246 72 V C 2.205 177.951 176.094 -0.581 0.000 1.049 72 V CA 1.775 63.653 62.300 -0.703 0.000 1.024 72 V CB -0.366 30.868 31.823 -0.981 0.000 0.648 72 V HN 0.292 nan 8.190 nan 0.000 0.447 73 L N -0.234 120.719 121.223 -0.450 0.000 2.093 73 L HA -0.178 4.163 4.340 0.001 0.000 0.208 73 L C 2.368 179.079 176.870 -0.265 0.000 1.085 73 L CA 1.702 56.332 54.840 -0.351 0.000 0.755 73 L CB -0.636 41.218 42.059 -0.341 0.000 0.904 73 L HN 0.366 nan 8.230 nan 0.000 0.435 74 D N -0.695 119.518 120.400 -0.312 0.000 2.104 74 D HA -0.274 4.366 4.640 0.001 0.000 0.194 74 D C 2.164 178.450 176.300 -0.023 0.000 0.994 74 D CA 1.270 55.148 54.000 -0.205 0.000 0.830 74 D CB -0.046 40.632 40.800 -0.203 0.000 0.959 74 D HN 0.312 nan 8.370 nan 0.000 0.452 75 H N 0.044 119.095 119.070 -0.031 0.000 2.353 75 H HA -0.028 4.529 4.556 0.001 0.000 0.300 75 H C 1.750 177.143 175.328 0.108 0.000 1.090 75 H CA 1.787 57.905 56.048 0.117 0.000 1.327 75 H CB -0.140 29.822 29.762 0.333 0.000 1.383 75 H HN 0.163 nan 8.280 nan 0.000 0.508 76 A N 1.642 124.546 122.820 0.141 0.000 1.933 76 A HA -0.156 4.164 4.320 0.001 0.000 0.218 76 A C 2.643 180.231 177.584 0.006 0.000 1.175 76 A CA 1.386 53.496 52.037 0.120 0.000 0.628 76 A CB -0.707 18.346 19.000 0.090 0.000 0.814 76 A HN 0.490 nan 8.150 nan 0.000 0.444 77 R N -0.564 119.917 120.500 -0.031 0.000 2.103 77 R HA -0.114 4.227 4.340 0.001 0.000 0.242 77 R C 1.741 178.026 176.300 -0.026 0.000 1.142 77 R CA 2.103 58.187 56.100 -0.027 0.000 0.960 77 R CB -0.294 29.985 30.300 -0.036 0.000 0.858 77 R HN 0.545 nan 8.270 nan 0.000 0.439 78 M N 0.425 119.991 119.600 -0.057 0.000 2.561 78 M HA 0.082 4.562 4.480 0.001 0.000 0.238 78 M C -0.054 176.187 176.300 -0.098 0.000 1.131 78 M CA 0.175 55.436 55.300 -0.065 0.000 1.046 78 M CB 0.740 33.305 32.600 -0.058 0.000 1.532 78 M HN -0.072 nan 8.290 nan 0.000 0.497 79 S N 2.221 117.851 115.700 -0.116 0.000 2.400 79 S HA 0.182 4.653 4.470 0.001 0.000 0.295 79 S C -1.748 172.838 174.600 -0.022 0.000 1.113 79 S CA -1.033 57.114 58.200 -0.088 0.000 1.064 79 S CB 0.513 63.672 63.200 -0.069 0.000 0.990 79 S HN 0.090 nan 8.310 nan 0.000 0.502 80 P HA -0.045 nan 4.420 nan 0.000 0.230 80 P C 0.536 177.841 177.300 0.009 0.000 1.158 80 P CA 0.695 63.793 63.100 -0.003 0.000 0.769 80 P CB 0.018 31.716 31.700 -0.004 0.000 0.807 81 D N -1.760 118.651 120.400 0.018 0.000 2.368 81 D HA 0.044 4.685 4.640 0.001 0.000 0.218 81 D C -0.057 176.269 176.300 0.042 0.000 1.112 81 D CA -0.204 53.812 54.000 0.028 0.000 0.834 81 D CB -0.284 40.535 40.800 0.031 0.000 0.953 81 D HN -0.038 nan 8.370 nan 0.000 0.505 82 V N 0.666 120.607 119.914 0.045 0.000 2.384 82 V HA 0.610 4.731 4.120 0.001 0.000 0.287 82 V C 1.198 177.319 176.094 0.045 0.000 1.020 82 V CA -0.377 61.962 62.300 0.064 0.000 0.850 82 V CB 1.649 33.530 31.823 0.096 0.000 0.987 82 V HN 0.246 nan 8.190 nan 0.000 0.436 83 G N 3.733 112.559 108.800 0.044 0.000 2.673 83 G HA2 0.276 4.237 3.960 0.001 0.000 0.208 83 G HA3 0.276 4.237 3.960 0.001 0.000 0.208 83 G C 0.169 175.088 174.900 0.032 0.000 1.128 83 G CA 0.276 45.393 45.100 0.027 0.000 0.805 83 G HN 0.498 nan 8.290 nan 0.000 0.526 84 V N 0.882 120.829 119.914 0.054 0.000 2.709 84 V HA 0.499 4.620 4.120 0.001 0.000 0.308 84 V C -0.802 175.343 176.094 0.085 0.000 1.062 84 V CA -0.788 61.549 62.300 0.062 0.000 0.901 84 V CB 2.298 34.163 31.823 0.069 0.000 1.003 84 V HN -0.064 nan 8.190 nan 0.000 0.425 85 V N 5.394 125.346 119.914 0.063 0.000 2.398 85 V HA 0.471 4.591 4.120 0.001 0.000 0.286 85 V C -0.595 175.531 176.094 0.052 0.000 1.026 85 V CA -0.619 61.717 62.300 0.061 0.000 0.868 85 V CB 1.603 33.434 31.823 0.013 0.000 0.982 85 V HN 0.540 nan 8.190 nan 0.000 0.443 86 L N 5.726 126.987 121.223 0.064 0.000 2.262 86 L HA 0.534 4.875 4.340 0.001 0.000 0.288 86 L C -0.489 176.380 176.870 -0.002 0.000 1.035 86 L CA -0.162 54.701 54.840 0.038 0.000 0.820 86 L CB 1.177 43.284 42.059 0.081 0.000 1.204 86 L HN 0.574 nan 8.230 nan 0.000 0.424 87 L N 4.039 125.262 121.223 -0.000 0.000 2.287 87 L HA 0.785 5.126 4.340 0.001 0.000 0.287 87 L C -0.034 176.911 176.870 0.125 0.000 1.022 87 L CA 0.633 55.499 54.840 0.044 0.000 0.814 87 L CB 1.593 43.691 42.059 0.066 0.000 1.217 87 L HN 0.672 nan 8.230 nan 0.000 0.420 88 T N 2.397 117.099 114.554 0.247 0.000 2.626 88 T HA 0.825 5.176 4.350 0.001 0.000 0.299 88 T C -0.985 174.035 174.700 0.533 0.000 1.181 88 T CA -0.181 62.143 62.100 0.373 0.000 1.053 88 T CB 1.320 70.256 68.868 0.113 0.000 1.566 88 T HN 0.801 nan 8.240 nan 0.000 0.486 89 G N 1.507 110.596 108.800 0.482 0.000 2.591 89 G HA2 0.573 4.533 3.960 0.001 0.000 0.306 89 G HA3 0.573 4.533 3.960 0.001 0.000 0.306 89 G C -1.105 173.945 174.900 0.249 0.000 1.334 89 G CA -0.588 44.729 45.100 0.361 0.000 0.981 89 G HN 0.629 nan 8.290 nan 0.000 0.491 90 N N -0.239 118.559 118.700 0.163 0.000 2.483 90 N HA 0.734 5.475 4.740 0.001 0.000 0.269 90 N C 0.507 176.138 175.510 0.200 0.000 1.209 90 N CA 0.455 53.580 53.050 0.125 0.000 0.969 90 N CB 1.919 40.395 38.487 -0.019 0.000 1.173 90 N HN 0.932 nan 8.380 nan 0.000 0.475 91 G N -0.223 108.727 108.800 0.250 0.000 2.427 91 G HA2 0.389 4.350 3.960 0.001 0.000 0.306 91 G HA3 0.389 4.350 3.960 0.001 0.000 0.306 91 G C -3.074 171.674 174.900 -0.253 0.000 1.280 91 G CA -0.502 44.591 45.100 -0.010 0.000 0.837 91 G HN 0.374 nan 8.290 nan 0.000 0.482 92 P HA 0.429 nan 4.420 nan 0.000 0.297 92 P C 0.025 177.028 177.300 -0.495 0.000 1.307 92 P CA -0.297 62.130 63.100 -1.121 0.000 0.773 92 P CB 1.084 31.869 31.700 -1.526 0.000 1.265 93 S N 0.691 116.149 115.700 -0.402 0.000 2.516 93 S HA 0.121 4.591 4.470 0.001 0.000 0.282 93 S C -1.321 173.153 174.600 -0.210 0.000 1.286 93 S CA -1.003 57.057 58.200 -0.233 0.000 1.066 93 S CB -0.433 62.657 63.200 -0.184 0.000 0.884 93 S HN 0.250 nan 8.310 nan 0.000 0.491 94 P HA 0.026 nan 4.420 nan 0.000 0.229 94 P C 0.954 178.191 177.300 -0.104 0.000 1.160 94 P CA 0.682 63.710 63.100 -0.120 0.000 0.777 94 P CB 0.218 31.866 31.700 -0.087 0.000 0.814 95 K N 0.274 120.612 120.400 -0.104 0.000 2.067 95 K HA -0.078 4.242 4.320 0.001 0.000 0.203 95 K C 1.090 177.634 176.600 -0.094 0.000 1.048 95 K CA 1.771 58.005 56.287 -0.088 0.000 0.954 95 K CB 0.088 32.538 32.500 -0.084 0.000 0.737 95 K HN 0.128 nan 8.250 nan 0.000 0.444 96 D N -2.612 117.719 120.400 -0.115 0.000 2.525 96 D HA 0.082 4.722 4.640 0.001 0.000 0.231 96 D C 0.819 177.034 176.300 -0.143 0.000 1.216 96 D CA 0.610 54.544 54.000 -0.109 0.000 0.813 96 D CB 0.588 41.334 40.800 -0.091 0.000 1.108 96 D HN 0.281 nan 8.370 nan 0.000 0.524 97 G N -0.048 108.628 108.800 -0.208 0.000 2.168 97 G HA2 -0.174 3.786 3.960 0.001 0.000 0.263 97 G HA3 -0.174 3.786 3.960 0.001 0.000 0.263 97 G C 0.709 175.365 174.900 -0.408 0.000 0.977 97 G CA 0.233 45.149 45.100 -0.306 0.000 0.659 97 G HN 0.817 nan 8.290 nan 0.000 0.533 98 G N -1.131 107.502 108.800 -0.279 0.000 2.503 98 G HA2 0.432 4.393 3.960 0.001 0.000 0.257 98 G HA3 0.432 4.393 3.960 0.001 0.000 0.257 98 G C -0.203 174.563 174.900 -0.224 0.000 1.214 98 G CA -0.555 44.441 45.100 -0.174 0.000 0.839 98 G HN 0.327 nan 8.290 nan 0.000 0.559 99 W N 0.263 121.567 121.300 0.006 0.000 2.469 99 W HA 0.594 5.255 4.660 0.001 0.000 0.320 99 W C 0.135 176.748 176.519 0.157 0.000 1.086 99 W CA -0.432 56.927 57.345 0.023 0.000 1.211 99 W CB 2.268 31.678 29.460 -0.083 0.000 1.298 99 W HN 0.725 nan 8.180 nan 0.000 0.525 100 A N 3.550 126.627 122.820 0.430 0.000 2.427 100 A HA 0.446 4.766 4.320 0.001 0.000 0.298 100 A C -0.596 177.167 177.584 0.297 0.000 1.036 100 A CA -0.622 51.604 52.037 0.316 0.000 0.701 100 A CB 0.711 19.808 19.000 0.160 0.000 1.250 100 A HN 0.713 nan 8.150 nan 0.000 0.412 101 F N 2.297 122.319 119.950 0.119 0.000 2.094 101 F HA 0.345 4.873 4.527 0.001 0.000 0.291 101 F C 0.671 176.494 175.800 0.039 0.000 1.109 101 F CA 0.627 58.684 58.000 0.096 0.000 1.221 101 F CB 0.051 39.066 39.000 0.025 0.000 1.014 101 F HN 0.897 nan 8.300 nan 0.000 0.473 102 C N 1.010 120.028 119.300 -0.470 0.000 3.178 102 C HA 0.418 4.879 4.460 0.001 0.000 0.428 102 C C 0.414 175.191 174.990 -0.355 0.000 0.967 102 C CA -0.207 58.343 59.018 -0.780 0.000 1.205 102 C CB 0.133 26.968 27.740 -1.509 0.000 1.584 102 C HN 0.591 nan 8.230 nan 0.000 0.591 103 S N 3.746 119.236 115.700 -0.351 0.000 2.582 103 S HA 0.599 5.070 4.470 0.001 0.000 0.234 103 S C 0.941 175.351 174.600 -0.317 0.000 0.961 103 S CA 0.988 59.047 58.200 -0.234 0.000 0.953 103 S CB -0.006 63.054 63.200 -0.233 0.000 0.800 103 S HN 2.725 nan 8.310 nan 0.000 0.471 104 G N 0.605 109.120 108.800 -0.474 0.000 2.545 104 G HA2 0.150 4.110 3.960 0.001 0.000 0.216 104 G HA3 0.150 4.110 3.960 0.001 0.000 0.216 104 G C 0.099 174.215 174.900 -1.307 0.000 1.314 104 G CA -0.584 44.113 45.100 -0.672 0.000 0.906 104 G HN 1.188 nan 8.290 nan 0.000 0.563 105 G N -0.169 107.996 108.800 -1.059 0.000 2.398 105 G HA2 0.440 4.401 3.960 0.001 0.000 0.246 105 G HA3 0.440 4.401 3.960 0.001 0.000 0.246 105 G C 0.061 174.678 174.900 -0.471 0.000 1.289 105 G CA 0.788 45.376 45.100 -0.854 0.000 0.869 105 G HN 0.740 nan 8.290 nan 0.000 0.543 106 D N 1.342 121.538 120.400 -0.340 0.000 2.412 106 D HA 0.076 4.716 4.640 0.001 0.000 0.257 106 D C 0.537 176.763 176.300 -0.123 0.000 1.217 106 D CA 0.645 54.532 54.000 -0.189 0.000 0.897 106 D CB 0.768 41.509 40.800 -0.099 0.000 1.132 106 D HN 0.383 nan 8.370 nan 0.000 0.493 135 H N 0.252 119.306 119.070 -0.027 0.000 2.421 135 H HA 0.002 4.559 4.556 0.001 0.000 0.298 135 H C 2.010 177.298 175.328 -0.068 0.000 1.087 135 H CA 2.086 58.096 56.048 -0.064 0.000 1.330 135 H CB 0.329 30.049 29.762 -0.070 0.000 1.388 135 H HN 0.291 nan 8.280 nan 0.000 0.526 136 I N 0.549 121.143 120.570 0.039 0.000 2.361 136 I HA -0.232 3.938 4.170 0.001 0.000 0.251 136 I C 2.286 178.404 176.117 0.001 0.000 1.133 136 I CA 0.818 62.065 61.300 -0.088 0.000 1.413 136 I CB -0.398 37.486 38.000 -0.194 0.000 1.073 136 I HN 0.201 nan 8.210 nan 0.000 0.424 137 L N -0.315 120.939 121.223 0.051 0.000 2.079 137 L HA -0.234 4.107 4.340 0.001 0.000 0.210 137 L C 2.324 179.222 176.870 0.047 0.000 1.081 137 L CA 1.540 56.417 54.840 0.061 0.000 0.752 137 L CB -0.865 41.239 42.059 0.074 0.000 0.896 137 L HN 0.316 nan 8.230 nan 0.000 0.433 138 E N -0.360 119.894 120.200 0.089 0.000 2.150 138 E HA -0.152 4.198 4.350 0.001 0.000 0.193 138 E C 2.288 179.005 176.600 0.195 0.000 0.985 138 E CA 0.925 57.413 56.400 0.148 0.000 0.814 138 E CB 0.030 29.823 29.700 0.154 0.000 0.752 138 E HN 0.266 nan 8.360 nan 0.000 0.466 139 V N 1.310 121.310 119.914 0.144 0.000 2.358 139 V HA -0.259 3.862 4.120 0.001 0.000 0.246 139 V C 2.240 178.274 176.094 -0.100 0.000 1.047 139 V CA 1.635 63.952 62.300 0.029 0.000 1.035 139 V CB -0.450 31.344 31.823 -0.048 0.000 0.658 139 V HN 0.245 nan 8.190 nan 0.000 0.452 140 Q N -0.356 119.382 119.800 -0.104 0.000 2.112 140 Q HA -0.235 4.105 4.340 0.001 0.000 0.206 140 Q C 2.526 178.290 176.000 -0.392 0.000 0.987 140 Q CA 1.781 57.462 55.803 -0.204 0.000 0.858 140 Q CB -0.198 28.463 28.738 -0.128 0.000 0.905 140 Q HN 0.568 nan 8.270 nan 0.000 0.420 141 R N 0.126 120.398 120.500 -0.380 0.000 2.090 141 R HA -0.024 4.317 4.340 0.001 0.000 0.228 141 R C 2.370 178.240 176.300 -0.717 0.000 1.110 141 R CA 0.533 56.174 56.100 -0.765 0.000 0.973 141 R CB -0.292 29.668 30.300 -0.566 0.000 0.869 141 R HN 0.291 nan 8.270 nan 0.000 0.440 142 L N 0.986 122.021 121.223 -0.313 0.000 2.013 142 L HA -0.234 4.107 4.340 0.001 0.000 0.212 142 L C 2.210 178.956 176.870 -0.206 0.000 1.073 142 L CA 1.607 56.314 54.840 -0.221 0.000 0.753 142 L CB -0.191 41.692 42.059 -0.293 0.000 0.890 142 L HN 0.199 nan 8.230 nan 0.000 0.432 143 I N -0.864 119.567 120.570 -0.232 0.000 2.252 143 I HA -0.296 3.875 4.170 0.001 0.000 0.245 143 I C 2.681 178.695 176.117 -0.171 0.000 1.102 143 I CA 0.882 62.076 61.300 -0.178 0.000 1.385 143 I CB -0.300 37.600 38.000 -0.167 0.000 1.064 143 I HN 0.229 nan 8.210 nan 0.000 0.414 144 R N 1.259 121.567 120.500 -0.321 0.000 2.075 144 R HA -0.102 4.239 4.340 0.001 0.000 0.232 144 R C 1.893 178.273 176.300 0.133 0.000 1.126 144 R CA 1.843 57.783 56.100 -0.267 0.000 0.963 144 R CB -0.643 29.277 30.300 -0.633 0.000 0.858 144 R HN 0.359 nan 8.270 nan 0.000 0.435 145 F N 0.287 120.274 119.950 0.061 0.000 2.698 145 F HA 0.165 4.693 4.527 0.001 0.000 0.295 145 F C 0.931 176.908 175.800 0.295 0.000 1.124 145 F CA -0.725 57.394 58.000 0.197 0.000 1.426 145 F CB -0.097 38.954 39.000 0.085 0.000 1.120 145 F HN 0.002 nan 8.300 nan 0.000 0.583 146 M N 2.583 122.347 119.600 0.273 0.000 2.228 146 M HA 0.225 4.706 4.480 0.001 0.000 0.351 146 M C -2.298 174.064 176.300 0.103 0.000 1.233 146 M CA -1.612 53.794 55.300 0.176 0.000 1.129 146 M CB 0.234 32.861 32.600 0.044 0.000 1.604 146 M HN -0.286 nan 8.290 nan 0.000 0.457 147 P HA 0.173 nan 4.420 nan 0.000 0.235 147 P C -1.367 175.855 177.300 -0.129 0.000 1.725 147 P CA 0.267 63.279 63.100 -0.145 0.000 0.894 147 P CB -0.417 31.297 31.700 0.023 0.000 1.704 148 K N -0.963 119.384 120.400 -0.088 0.000 2.512 148 K HA 0.462 4.782 4.320 0.001 0.000 0.263 148 K C -0.801 175.775 176.600 -0.041 0.000 0.966 148 K CA -1.211 55.044 56.287 -0.053 0.000 0.851 148 K CB 2.125 34.616 32.500 -0.015 0.000 1.395 148 K HN -0.317 nan 8.250 nan 0.000 0.440 149 V N 2.002 121.906 119.914 -0.016 0.000 2.470 149 V HA 0.120 4.241 4.120 0.001 0.000 0.276 149 V C -0.184 175.920 176.094 0.016 0.000 1.040 149 V CA -0.596 61.707 62.300 0.006 0.000 1.008 149 V CB 0.947 32.787 31.823 0.028 0.000 0.990 149 V HN 0.427 nan 8.190 nan 0.000 0.477 150 V N 6.978 126.897 119.914 0.008 0.000 2.347 150 V HA 0.436 4.557 4.120 0.001 0.000 0.280 150 V C 0.029 176.130 176.094 0.013 0.000 1.021 150 V CA -0.322 61.980 62.300 0.004 0.000 0.847 150 V CB 1.295 33.106 31.823 -0.020 0.000 0.990 150 V HN 0.656 nan 8.190 nan 0.000 0.444 151 I N 4.302 124.882 120.570 0.017 0.000 2.321 151 I HA 0.322 4.492 4.170 0.001 0.000 0.291 151 I C 0.211 176.302 176.117 -0.044 0.000 0.998 151 I CA -0.203 61.096 61.300 -0.002 0.000 1.227 151 I CB 1.355 39.363 38.000 0.014 0.000 1.368 151 I HN 0.577 nan 8.210 nan 0.000 0.466 152 C N 8.100 127.355 119.300 -0.075 0.000 2.415 152 C HA 0.434 4.895 4.460 0.001 0.000 0.369 152 C C 0.285 175.135 174.990 -0.234 0.000 1.279 152 C CA -0.503 58.413 59.018 -0.170 0.000 1.886 152 C CB -0.591 27.040 27.740 -0.182 0.000 2.468 152 C HN 0.657 nan 8.230 nan 0.000 0.553 153 L N 7.546 128.612 121.223 -0.262 0.000 2.272 153 L HA 0.336 4.676 4.340 0.001 0.000 0.284 153 L C -0.156 176.523 176.870 -0.320 0.000 1.045 153 L CA -0.420 54.275 54.840 -0.241 0.000 0.842 153 L CB 0.951 42.922 42.059 -0.147 0.000 1.224 153 L HN 0.427 nan 8.230 nan 0.000 0.430 154 V N 4.154 123.857 119.914 -0.351 0.000 2.370 154 V HA 0.019 4.140 4.120 0.001 0.000 0.257 154 V C 1.233 177.217 176.094 -0.184 0.000 1.064 154 V CA -0.297 61.779 62.300 -0.373 0.000 0.975 154 V CB 0.423 31.947 31.823 -0.499 0.000 1.067 154 V HN 0.830 nan 8.190 nan 0.000 0.485 155 N N 3.875 122.551 118.700 -0.041 0.000 2.280 155 N HA 0.206 4.947 4.740 0.001 0.000 0.192 155 N C 0.455 176.029 175.510 0.106 0.000 1.109 155 N CA 0.651 53.706 53.050 0.008 0.000 0.855 155 N CB 1.733 40.233 38.487 0.021 0.000 0.974 155 N HN 0.636 nan 8.380 nan 0.000 0.482 156 G N -0.207 108.646 108.800 0.089 0.000 2.450 156 G HA2 0.255 4.215 3.960 0.001 0.000 0.273 156 G HA3 0.255 4.215 3.960 0.001 0.000 0.273 156 G C -1.925 172.967 174.900 -0.012 0.000 1.221 156 G CA -1.077 44.109 45.100 0.143 0.000 0.900 156 G HN 0.135 nan 8.290 nan 0.000 0.483 157 W N 1.079 122.402 121.300 0.039 0.000 2.257 157 W HA 0.446 5.107 4.660 0.001 0.000 0.337 157 W C 0.575 177.078 176.519 -0.027 0.000 1.321 157 W CA 1.299 58.626 57.345 -0.029 0.000 1.267 157 W CB 0.671 30.119 29.460 -0.019 0.000 1.187 157 W HN 0.696 nan 8.180 nan 0.000 0.565 158 A N 3.191 126.088 122.820 0.128 0.000 2.466 158 A HA 0.837 5.157 4.320 0.001 0.000 0.291 158 A C -0.832 176.927 177.584 0.292 0.000 1.234 158 A CA -0.476 51.682 52.037 0.202 0.000 0.752 158 A CB 0.366 19.360 19.000 -0.010 0.000 1.153 158 A HN 0.735 nan 8.150 nan 0.000 0.458 159 A N 1.539 124.502 122.820 0.238 0.000 2.454 159 A HA 0.920 5.240 4.320 0.001 0.000 0.302 159 A C 0.949 178.596 177.584 0.106 0.000 1.079 159 A CA 0.204 52.346 52.037 0.175 0.000 0.731 159 A CB 0.728 19.801 19.000 0.121 0.000 1.299 159 A HN 2.645 nan 8.150 nan 0.000 0.413 160 G N 1.079 109.918 108.800 0.065 0.000 2.672 160 G HA2 -0.107 3.854 3.960 0.001 0.000 0.324 160 G HA3 -0.107 3.854 3.960 0.001 0.000 0.324 160 G C 1.438 176.438 174.900 0.167 0.000 1.286 160 G CA 1.312 46.449 45.100 0.062 0.000 1.004 160 G HN 2.165 nan 8.290 nan 0.000 0.548 161 G N 0.269 109.155 108.800 0.143 0.000 2.462 161 G HA2 0.172 4.133 3.960 0.001 0.000 0.220 161 G HA3 0.172 4.133 3.960 0.001 0.000 0.220 161 G C 1.832 176.936 174.900 0.339 0.000 1.121 161 G CA 1.886 47.161 45.100 0.292 0.000 0.758 161 G HN 1.697 nan 8.290 nan 0.000 0.559 162 G N -0.455 108.472 108.800 0.211 0.000 2.418 162 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 162 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 162 G C 1.585 176.750 174.900 0.442 0.000 1.158 162 G CA 1.157 46.374 45.100 0.195 0.000 0.771 162 G HN 0.524 nan 8.290 nan 0.000 0.545 163 H N 1.094 120.348 119.070 0.306 0.000 2.321 163 H HA -0.046 4.510 4.556 0.001 0.000 0.300 163 H C 2.639 178.206 175.328 0.399 0.000 1.087 163 H CA 1.674 57.963 56.048 0.402 0.000 1.319 163 H CB -0.133 29.801 29.762 0.287 0.000 1.379 163 H HN 0.307 nan 8.280 nan 0.000 0.501 164 S N 0.917 116.859 115.700 0.403 0.000 2.383 164 S HA -0.112 4.359 4.470 0.001 0.000 0.229 164 S C 2.516 177.250 174.600 0.223 0.000 1.030 164 S CA 0.926 59.313 58.200 0.312 0.000 1.002 164 S CB -0.271 63.139 63.200 0.349 0.000 0.829 164 S HN 0.339 nan 8.310 nan 0.000 0.467 165 L N 0.878 122.274 121.223 0.288 0.000 2.042 165 L HA -0.204 4.137 4.340 0.001 0.000 0.210 165 L C 2.605 179.617 176.870 0.238 0.000 1.076 165 L CA 1.942 56.950 54.840 0.279 0.000 0.749 165 L CB -0.703 41.619 42.059 0.439 0.000 0.893 165 L HN 0.504 nan 8.230 nan 0.000 0.432 166 H N -0.749 118.445 119.070 0.207 0.000 2.353 166 H HA -0.125 4.432 4.556 0.001 0.000 0.300 166 H C 2.000 177.342 175.328 0.024 0.000 1.090 166 H CA 1.838 57.908 56.048 0.037 0.000 1.327 166 H CB -0.529 29.226 29.762 -0.011 0.000 1.383 166 H HN 0.006 nan 8.280 nan 0.000 0.508 167 V N 0.221 119.772 119.914 -0.605 0.000 2.343 167 V HA -0.213 3.908 4.120 0.001 0.000 0.247 167 V C 2.618 178.705 176.094 -0.013 0.000 1.051 167 V CA 1.580 63.602 62.300 -0.463 0.000 1.036 167 V CB -0.614 31.116 31.823 -0.155 0.000 0.654 167 V HN 0.472 nan 8.190 nan 0.000 0.451 168 V N -0.855 119.081 119.914 0.037 0.000 2.871 168 V HA -0.086 4.035 4.120 0.001 0.000 0.256 168 V C 1.356 177.430 176.094 -0.034 0.000 1.082 168 V CA 0.445 62.741 62.300 -0.007 0.000 1.105 168 V CB -0.193 31.521 31.823 -0.182 0.000 0.713 168 V HN 0.634 nan 8.190 nan 0.000 0.473 169 C N 1.370 120.662 119.300 -0.012 0.000 2.700 169 C HA 0.062 4.522 4.460 0.001 0.000 0.397 169 C C 1.944 176.949 174.990 0.026 0.000 1.301 169 C CA -0.329 58.685 59.018 -0.007 0.000 2.219 169 C CB 0.175 27.918 27.740 0.004 0.000 2.699 169 C HN 0.590 nan 8.230 nan 0.000 0.669 170 D N 0.520 120.932 120.400 0.020 0.000 2.117 170 D HA -0.012 4.629 4.640 0.001 0.000 0.198 170 D C 0.279 176.594 176.300 0.026 0.000 0.982 170 D CA 1.421 55.439 54.000 0.030 0.000 0.828 170 D CB 0.131 40.942 40.800 0.018 0.000 0.967 170 D HN 0.449 nan 8.370 nan 0.000 0.464 171 L N -0.465 120.778 121.223 0.034 0.000 2.333 171 L HA 0.409 4.750 4.340 0.001 0.000 0.263 171 L C -0.451 176.419 176.870 0.000 0.000 1.014 171 L CA -0.518 54.347 54.840 0.043 0.000 0.820 171 L CB 2.650 44.783 42.059 0.124 0.000 1.352 171 L HN -0.325 nan 8.230 nan 0.000 0.421 172 T N 2.531 117.067 114.554 -0.029 0.000 2.879 172 T HA 0.644 4.995 4.350 0.001 0.000 0.290 172 T C -0.665 173.907 174.700 -0.214 0.000 0.993 172 T CA -0.435 61.631 62.100 -0.056 0.000 0.975 172 T CB 1.332 70.275 68.868 0.125 0.000 0.981 172 T HN 0.245 nan 8.240 nan 0.000 0.439 173 L N 2.302 123.346 121.223 -0.297 0.000 2.346 173 L HA 0.932 5.273 4.340 0.001 0.000 0.274 173 L C -0.056 176.664 176.870 -0.250 0.000 1.007 173 L CA -1.101 53.504 54.840 -0.391 0.000 0.818 173 L CB 1.722 43.435 42.059 -0.577 0.000 1.284 173 L HN 0.711 nan 8.230 nan 0.000 0.424 174 A N 1.164 123.862 122.820 -0.203 0.000 2.414 174 A HA 0.605 4.926 4.320 0.001 0.000 0.306 174 A C -0.397 177.110 177.584 -0.127 0.000 1.054 174 A CA -0.537 51.432 52.037 -0.112 0.000 0.724 174 A CB 1.864 20.907 19.000 0.071 0.000 1.267 174 A HN 0.610 nan 8.150 nan 0.000 0.418 175 S N 1.432 117.066 115.700 -0.110 0.000 2.498 175 S HA 0.073 4.544 4.470 0.001 0.000 0.281 175 S C 1.323 175.851 174.600 -0.119 0.000 1.265 175 S CA 0.068 58.218 58.200 -0.083 0.000 1.071 175 S CB 0.222 63.466 63.200 0.073 0.000 0.894 175 S HN 0.832 nan 8.310 nan 0.000 0.491 176 R N 3.351 123.761 120.500 -0.150 0.000 2.081 176 R HA -0.120 4.221 4.340 0.001 0.000 0.235 176 R C 1.194 177.333 176.300 -0.267 0.000 1.131 176 R CA 2.088 58.086 56.100 -0.171 0.000 0.960 176 R CB -0.262 29.948 30.300 -0.151 0.000 0.856 176 R HN 0.717 nan 8.270 nan 0.000 0.436 177 E N -0.819 119.102 120.200 -0.465 0.000 2.112 177 E HA -0.100 4.251 4.350 0.001 0.000 0.190 177 E C 1.032 177.100 176.600 -0.886 0.000 0.979 177 E CA 1.406 57.293 56.400 -0.856 0.000 0.814 177 E CB 0.023 28.819 29.700 -1.507 0.000 0.762 177 E HN 0.561 nan 8.360 nan 0.000 0.460 178 Y N -0.856 119.326 120.300 -0.196 0.000 2.426 178 Y HA 0.492 5.043 4.550 0.001 0.000 0.249 178 Y C 0.585 176.334 175.900 -0.252 0.000 1.103 178 Y CA -0.397 57.562 58.100 -0.235 0.000 1.256 178 Y CB 0.516 38.744 38.460 -0.388 0.000 1.208 178 Y HN -0.120 nan 8.280 nan 0.000 0.519 179 A N 2.056 124.794 122.820 -0.136 0.000 2.520 179 A HA 0.444 4.764 4.320 0.001 0.000 0.245 179 A C 0.047 177.425 177.584 -0.343 0.000 1.072 179 A CA -0.035 51.845 52.037 -0.262 0.000 0.761 179 A CB 0.125 19.021 19.000 -0.175 0.000 1.004 179 A HN 0.184 nan 8.150 nan 0.000 0.499 180 R N 1.697 121.846 120.500 -0.585 0.000 2.532 180 R HA 0.436 4.777 4.340 0.001 0.000 0.297 180 R C -1.920 174.117 176.300 -0.438 0.000 0.984 180 R CA -0.290 55.450 56.100 -0.600 0.000 0.884 180 R CB 1.232 30.671 30.300 -1.435 0.000 1.182 180 R HN 0.609 nan 8.270 nan 0.000 0.442 181 F N 1.771 121.697 119.950 -0.041 0.000 2.426 181 F HA 0.486 5.014 4.527 0.001 0.000 0.348 181 F C 0.572 176.475 175.800 0.171 0.000 1.124 181 F CA -0.542 57.554 58.000 0.160 0.000 1.008 181 F CB 1.767 40.887 39.000 0.199 0.000 1.139 181 F HN 0.109 nan 8.300 nan 0.000 0.452 182 K N 2.640 123.201 120.400 0.269 0.000 2.615 182 K HA 0.283 4.604 4.320 0.001 0.000 0.249 182 K C -1.338 175.218 176.600 -0.074 0.000 0.977 182 K CA -0.817 55.563 56.287 0.155 0.000 0.833 182 K CB 1.361 34.056 32.500 0.326 0.000 1.208 182 K HN 0.461 nan 8.250 nan 0.000 0.443 183 Q N 2.680 122.315 119.800 -0.276 0.000 2.503 183 Q HA 0.140 4.481 4.340 0.001 0.000 0.227 183 Q C 0.100 175.969 176.000 -0.220 0.000 1.109 183 Q CA 0.072 55.601 55.803 -0.456 0.000 0.922 183 Q CB 0.835 28.964 28.738 -1.014 0.000 1.249 183 Q HN 0.706 nan 8.270 nan 0.000 0.530 184 T N -0.492 114.002 114.554 -0.100 0.000 3.100 184 T HA 0.000 4.351 4.350 0.001 0.000 0.253 184 T C 0.858 175.565 174.700 0.012 0.000 1.118 184 T CA 0.290 62.373 62.100 -0.029 0.000 1.058 184 T CB 0.125 68.975 68.868 -0.029 0.000 0.953 184 T HN 0.376 nan 8.240 nan 0.000 0.515 185 D N 2.792 123.210 120.400 0.029 0.000 2.204 185 D HA -0.207 4.434 4.640 0.001 0.000 0.189 185 D C 2.322 178.719 176.300 0.162 0.000 1.006 185 D CA 2.074 56.150 54.000 0.126 0.000 0.855 185 D CB -0.697 40.256 40.800 0.255 0.000 0.946 185 D HN 0.566 nan 8.370 nan 0.000 0.448 186 A N 0.753 123.692 122.820 0.198 0.000 2.019 186 A HA -0.181 4.140 4.320 0.001 0.000 0.219 186 A C 1.801 179.465 177.584 0.133 0.000 1.164 186 A CA 1.607 53.768 52.037 0.206 0.000 0.644 186 A CB -0.313 18.833 19.000 0.244 0.000 0.805 186 A HN 0.140 nan 8.150 nan 0.000 0.449 187 D N -0.183 120.274 120.400 0.094 0.000 2.123 187 D HA -0.139 4.501 4.640 0.001 0.000 0.196 187 D C 1.829 178.159 176.300 0.050 0.000 0.992 187 D CA 2.124 56.158 54.000 0.058 0.000 0.833 187 D CB -0.159 40.659 40.800 0.031 0.000 0.954 187 D HN 0.524 nan 8.370 nan 0.000 0.455 188 V N -3.362 116.584 119.914 0.054 0.000 3.444 188 V HA 0.513 4.634 4.120 0.001 0.000 0.308 188 V C 1.213 177.348 176.094 0.068 0.000 1.371 188 V CA 0.548 62.873 62.300 0.042 0.000 1.141 188 V CB 0.156 31.987 31.823 0.014 0.000 1.037 188 V HN 0.216 nan 8.190 nan 0.000 0.433 189 G N 0.052 108.917 108.800 0.108 0.000 2.143 189 G HA2 -0.265 3.696 3.960 0.001 0.000 0.249 189 G HA3 -0.265 3.696 3.960 0.001 0.000 0.249 189 G C 0.226 175.248 174.900 0.204 0.000 0.981 189 G CA 0.542 45.728 45.100 0.143 0.000 0.665 189 G HN 1.026 nan 8.290 nan 0.000 0.528 190 S N -0.689 115.127 115.700 0.193 0.000 2.747 190 S HA 0.978 5.449 4.470 0.001 0.000 0.300 190 S C -0.512 174.308 174.600 0.367 0.000 1.121 190 S CA 0.050 58.345 58.200 0.159 0.000 0.995 190 S CB 0.954 64.181 63.200 0.045 0.000 1.113 190 S HN 1.517 nan 8.310 nan 0.000 0.547 191 F N -0.012 120.029 119.950 0.152 0.000 2.669 191 F HA 0.410 4.938 4.527 0.001 0.000 0.315 191 F C -1.251 174.667 175.800 0.196 0.000 1.109 191 F CA -1.061 57.062 58.000 0.205 0.000 1.028 191 F CB 0.751 39.847 39.000 0.161 0.000 1.287 191 F HN 0.393 nan 8.300 nan 0.000 0.452 192 D N 2.369 122.993 120.400 0.373 0.000 2.393 192 D HA 0.282 4.923 4.640 0.001 0.000 0.232 192 D C 0.749 177.210 176.300 0.268 0.000 1.192 192 D CA 0.174 54.342 54.000 0.281 0.000 0.882 192 D CB 1.743 42.753 40.800 0.349 0.000 1.038 192 D HN 0.957 nan 8.370 nan 0.000 0.499 193 G N 2.429 111.408 108.800 0.298 0.000 3.314 193 G HA2 0.262 4.222 3.960 0.001 0.000 0.238 193 G HA3 0.262 4.222 3.960 0.001 0.000 0.238 193 G C 0.714 175.664 174.900 0.084 0.000 1.184 193 G CA 0.176 45.410 45.100 0.223 0.000 0.806 193 G HN 0.517 nan 8.290 nan 0.000 0.536 194 G N -0.233 108.616 108.800 0.082 0.000 3.306 194 G HA2 0.280 4.241 3.960 0.001 0.000 0.202 194 G HA3 0.280 4.241 3.960 0.001 0.000 0.202 194 G C 0.706 175.610 174.900 0.007 0.000 1.673 194 G CA -0.250 44.855 45.100 0.008 0.000 0.776 194 G HN 0.108 nan 8.290 nan 0.000 0.740 195 Y N 1.407 121.769 120.300 0.102 0.000 2.373 195 Y HA 0.043 4.593 4.550 0.001 0.000 0.293 195 Y C 2.933 178.960 175.900 0.213 0.000 1.129 195 Y CA 1.075 59.260 58.100 0.142 0.000 1.226 195 Y CB -0.066 38.423 38.460 0.048 0.000 1.000 195 Y HN 0.369 nan 8.280 nan 0.000 0.549 196 G N -0.785 108.232 108.800 0.361 0.000 2.422 196 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 196 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 196 G C 1.688 176.845 174.900 0.428 0.000 1.146 196 G CA 1.431 46.791 45.100 0.433 0.000 0.769 196 G HN 0.484 nan 8.290 nan 0.000 0.547 197 S N 0.345 116.095 115.700 0.082 0.000 2.694 197 S HA 0.447 4.918 4.470 0.001 0.000 0.225 197 S C 2.569 177.103 174.600 -0.109 0.000 1.012 197 S CA 0.988 58.996 58.200 -0.319 0.000 0.896 197 S CB -0.451 62.221 63.200 -0.880 0.000 0.838 197 S HN 0.452 nan 8.310 nan 0.000 0.604 198 A N 0.572 123.352 122.820 -0.068 0.000 1.969 198 A HA 0.049 4.369 4.320 0.001 0.000 0.218 198 A C 2.024 179.642 177.584 0.058 0.000 1.169 198 A CA 1.372 53.389 52.037 -0.035 0.000 0.635 198 A CB -1.123 17.846 19.000 -0.051 0.000 0.810 198 A HN 0.660 nan 8.150 nan 0.000 0.445 199 Y N -0.511 119.789 120.300 0.000 0.000 2.286 199 Y HA -0.057 4.493 4.550 0.001 0.000 0.293 199 Y C 2.026 177.965 175.900 0.065 0.000 1.124 199 Y CA 1.192 59.335 58.100 0.071 0.000 1.178 199 Y CB -0.020 38.582 38.460 0.237 0.000 1.010 199 Y HN 0.289 nan 8.280 nan 0.000 0.536 200 L N 0.973 122.206 121.223 0.016 0.000 2.042 200 L HA -0.160 4.180 4.340 0.001 0.000 0.210 200 L C 2.351 179.173 176.870 -0.079 0.000 1.076 200 L CA 2.170 56.985 54.840 -0.042 0.000 0.749 200 L CB -1.070 41.086 42.059 0.162 0.000 0.893 200 L HN 0.207 nan 8.230 nan 0.000 0.432 201 A N -0.361 122.431 122.820 -0.046 0.000 2.076 201 A HA -0.164 4.156 4.320 0.001 0.000 0.220 201 A C 2.130 179.669 177.584 -0.074 0.000 1.160 201 A CA 1.424 53.434 52.037 -0.045 0.000 0.653 201 A CB -0.580 18.394 19.000 -0.044 0.000 0.801 201 A HN 0.572 nan 8.150 nan 0.000 0.455 202 R N -0.635 119.782 120.500 -0.138 0.000 2.310 202 R HA 0.061 4.401 4.340 0.001 0.000 0.202 202 R C 1.162 177.336 176.300 -0.209 0.000 0.933 202 R CA 0.710 56.721 56.100 -0.148 0.000 1.054 202 R CB -0.057 30.178 30.300 -0.108 0.000 0.985 202 R HN 0.727 nan 8.270 nan 0.000 0.489 203 Q N -0.070 119.592 119.800 -0.229 0.000 2.548 203 Q HA 0.028 4.368 4.340 0.001 0.000 0.230 203 Q C 1.811 177.757 176.000 -0.091 0.000 0.899 203 Q CA 0.620 56.311 55.803 -0.187 0.000 0.936 203 Q CB 0.596 29.189 28.738 -0.242 0.000 1.114 203 Q HN 0.211 nan 8.270 nan 0.000 0.606 204 V N -2.908 116.976 119.914 -0.050 0.000 3.578 204 V HA 0.527 4.648 4.120 0.001 0.000 0.290 204 V C 0.650 176.813 176.094 0.115 0.000 1.376 204 V CA 0.290 62.618 62.300 0.045 0.000 1.083 204 V CB -0.239 31.616 31.823 0.054 0.000 0.911 204 V HN 0.330 nan 8.190 nan 0.000 0.433 205 G N 0.449 109.264 108.800 0.024 0.000 2.730 205 G HA2 -0.173 3.787 3.960 0.001 0.000 0.686 205 G HA3 -0.173 3.787 3.960 0.001 0.000 0.686 205 G C 0.010 174.898 174.900 -0.020 0.000 1.343 205 G CA 0.193 45.288 45.100 -0.008 0.000 0.826 205 G HN 0.205 nan 8.290 nan 0.000 0.582 206 Q N -0.140 119.631 119.800 -0.048 0.000 2.167 206 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 206 Q C 2.679 178.643 176.000 -0.059 0.000 0.970 206 Q CA 1.632 57.406 55.803 -0.048 0.000 0.855 206 Q CB -0.129 28.584 28.738 -0.042 0.000 0.911 206 Q HN 0.667 nan 8.270 nan 0.000 0.438 207 K N -0.082 120.244 120.400 -0.123 0.000 2.001 207 K HA -0.054 4.266 4.320 0.001 0.000 0.208 207 K C 2.138 178.690 176.600 -0.080 0.000 1.048 207 K CA 0.892 57.087 56.287 -0.154 0.000 0.932 207 K CB -0.410 31.908 32.500 -0.304 0.000 0.715 207 K HN 0.227 nan 8.250 nan 0.000 0.437 208 F N 1.344 121.278 119.950 -0.025 0.000 2.134 208 F HA -0.197 4.331 4.527 0.001 0.000 0.299 208 F C 2.618 178.388 175.800 -0.049 0.000 1.097 208 F CA 0.602 58.575 58.000 -0.046 0.000 1.264 208 F CB -0.248 38.701 39.000 -0.084 0.000 1.001 208 F HN 0.062 nan 8.300 nan 0.000 0.479 209 A N 0.539 123.445 122.820 0.143 0.000 1.902 209 A HA -0.191 4.130 4.320 0.001 0.000 0.217 209 A C 2.175 179.780 177.584 0.035 0.000 1.181 209 A CA 1.458 53.555 52.037 0.099 0.000 0.623 209 A CB -0.649 18.378 19.000 0.045 0.000 0.818 209 A HN 0.287 nan 8.150 nan 0.000 0.443 210 R N -0.596 119.850 120.500 -0.091 0.000 2.081 210 R HA -0.162 4.179 4.340 0.001 0.000 0.235 210 R C 2.349 178.526 176.300 -0.205 0.000 1.131 210 R CA 1.489 57.368 56.100 -0.367 0.000 0.960 210 R CB -0.386 29.805 30.300 -0.181 0.000 0.856 210 R HN 0.824 nan 8.270 nan 0.000 0.436 211 E N 1.272 121.519 120.200 0.079 0.000 2.058 211 E HA -0.221 4.130 4.350 0.001 0.000 0.194 211 E C 1.990 178.710 176.600 0.199 0.000 0.997 211 E CA 1.297 57.820 56.400 0.206 0.000 0.801 211 E CB -0.111 29.751 29.700 0.271 0.000 0.746 211 E HN 0.257 nan 8.360 nan 0.000 0.450 212 I N 0.091 120.746 120.570 0.143 0.000 2.151 212 I HA -0.296 3.875 4.170 0.001 0.000 0.243 212 I C 2.117 178.259 176.117 0.042 0.000 1.080 212 I CA 1.416 62.770 61.300 0.090 0.000 1.339 212 I CB -0.235 37.754 38.000 -0.018 0.000 1.039 212 I HN 0.156 nan 8.210 nan 0.000 0.409 213 F N -0.568 119.344 119.950 -0.064 0.000 2.149 213 F HA -0.054 4.473 4.527 0.001 0.000 0.294 213 F C 2.162 178.003 175.800 0.069 0.000 1.095 213 F CA 1.377 59.341 58.000 -0.060 0.000 1.276 213 F CB -0.589 38.303 39.000 -0.179 0.000 1.023 213 F HN -0.090 nan 8.300 nan 0.000 0.480 214 F N -0.409 119.702 119.950 0.268 0.000 2.146 214 F HA -0.197 4.331 4.527 0.001 0.000 0.298 214 F C 1.999 177.876 175.800 0.127 0.000 1.096 214 F CA 0.538 58.640 58.000 0.170 0.000 1.275 214 F CB -0.234 38.843 39.000 0.130 0.000 1.008 214 F HN -0.108 nan 8.300 nan 0.000 0.480 215 L N -0.896 120.515 121.223 0.312 0.000 2.354 215 L HA 0.244 4.585 4.340 0.001 0.000 0.212 215 L C 1.714 178.668 176.870 0.140 0.000 1.091 215 L CA 0.896 55.857 54.840 0.201 0.000 0.828 215 L CB -1.232 40.936 42.059 0.182 0.000 0.973 215 L HN 0.348 nan 8.230 nan 0.000 0.461 216 G N 1.798 110.676 108.800 0.130 0.000 2.249 216 G HA2 -0.309 3.651 3.960 0.001 0.000 0.273 216 G HA3 -0.309 3.651 3.960 0.001 0.000 0.273 216 G C 0.378 175.315 174.900 0.062 0.000 1.036 216 G CA 0.234 45.374 45.100 0.067 0.000 0.824 216 G HN 0.347 nan 8.290 nan 0.000 0.504 217 R N -0.480 120.059 120.500 0.063 0.000 2.707 217 R HA 0.459 4.800 4.340 0.001 0.000 0.270 217 R C 0.367 176.582 176.300 -0.141 0.000 1.083 217 R CA 0.220 56.258 56.100 -0.103 0.000 1.182 217 R CB 0.388 30.497 30.300 -0.318 0.000 1.084 217 R HN 0.163 nan 8.270 nan 0.000 0.528 218 T N 2.084 116.510 114.554 -0.213 0.000 2.771 218 T HA 0.334 4.684 4.350 0.001 0.000 0.291 218 T C -1.001 173.495 174.700 -0.341 0.000 0.954 218 T CA -0.138 61.900 62.100 -0.102 0.000 1.045 218 T CB 0.242 69.106 68.868 -0.006 0.000 0.917 218 T HN 0.246 nan 8.240 nan 0.000 0.484 219 Y N 1.055 121.380 120.300 0.041 0.000 2.485 219 Y HA 0.489 5.039 4.550 0.001 0.000 0.345 219 Y C 1.184 177.121 175.900 0.062 0.000 0.998 219 Y CA -1.206 56.909 58.100 0.025 0.000 1.059 219 Y CB 1.291 39.747 38.460 -0.006 0.000 1.234 219 Y HN 0.666 nan 8.280 nan 0.000 0.461 220 T N -1.781 112.865 114.554 0.153 0.000 2.788 220 T HA 0.471 4.822 4.350 0.001 0.000 0.280 220 T C 1.333 176.114 174.700 0.134 0.000 0.984 220 T CA -0.133 62.024 62.100 0.095 0.000 0.972 220 T CB 1.191 70.061 68.868 0.004 0.000 1.039 220 T HN 0.796 nan 8.240 nan 0.000 0.530 221 A N 0.317 123.207 122.820 0.117 0.000 1.883 221 A HA -0.099 4.221 4.320 0.001 0.000 0.217 221 A C 2.284 179.858 177.584 -0.017 0.000 1.186 221 A CA 2.075 54.164 52.037 0.086 0.000 0.624 221 A CB -1.253 17.763 19.000 0.026 0.000 0.822 221 A HN 0.930 nan 8.150 nan 0.000 0.444 222 E N -0.037 120.158 120.200 -0.009 0.000 2.106 222 E HA -0.156 4.195 4.350 0.001 0.000 0.192 222 E C 2.152 178.749 176.600 -0.006 0.000 0.984 222 E CA 1.606 58.014 56.400 0.013 0.000 0.806 222 E CB -0.358 29.341 29.700 -0.001 0.000 0.750 222 E HN 0.729 nan 8.360 nan 0.000 0.458 223 Q N -0.981 118.801 119.800 -0.029 0.000 2.079 223 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 223 Q C 1.970 177.848 176.000 -0.203 0.000 0.974 223 Q CA 1.526 57.289 55.803 -0.068 0.000 0.840 223 Q CB -0.152 28.623 28.738 0.062 0.000 0.898 223 Q HN 0.242 nan 8.270 nan 0.000 0.430 224 M N -0.388 119.058 119.600 -0.257 0.000 2.229 224 M HA -0.132 4.349 4.480 0.001 0.000 0.264 224 M C 1.811 177.938 176.300 -0.289 0.000 1.063 224 M CA 1.578 56.620 55.300 -0.431 0.000 1.114 224 M CB -0.531 31.568 32.600 -0.835 0.000 1.387 224 M HN 0.233 nan 8.290 nan 0.000 0.420 225 H N -0.301 118.611 119.070 -0.263 0.000 2.353 225 H HA -0.074 4.483 4.556 0.001 0.000 0.300 225 H C 1.812 177.049 175.328 -0.153 0.000 1.090 225 H CA 1.881 57.821 56.048 -0.179 0.000 1.327 225 H CB 0.107 29.792 29.762 -0.127 0.000 1.383 225 H HN 0.316 nan 8.280 nan 0.000 0.508 226 Q N -0.235 119.387 119.800 -0.296 0.000 2.167 226 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 226 Q C 2.413 178.227 176.000 -0.310 0.000 0.970 226 Q CA 1.322 56.935 55.803 -0.317 0.000 0.855 226 Q CB -0.109 28.507 28.738 -0.204 0.000 0.911 226 Q HN 0.595 nan 8.270 nan 0.000 0.438 227 M N -1.539 117.833 119.600 -0.380 0.000 2.288 227 M HA -0.010 4.471 4.480 0.001 0.000 0.266 227 M C 1.005 177.182 176.300 -0.204 0.000 1.072 227 M CA 1.340 56.379 55.300 -0.434 0.000 1.132 227 M CB 0.302 32.476 32.600 -0.711 0.000 1.386 227 M HN 0.415 nan 8.290 nan 0.000 0.432 228 G N -1.005 107.671 108.800 -0.207 0.000 2.183 228 G HA2 -0.103 3.858 3.960 0.001 0.000 0.168 228 G HA3 -0.103 3.858 3.960 0.001 0.000 0.168 228 G C 0.627 175.456 174.900 -0.118 0.000 1.008 228 G CA 0.092 45.111 45.100 -0.136 0.000 0.677 228 G HN 0.486 nan 8.290 nan 0.000 0.498 229 A N -0.584 122.147 122.820 -0.149 0.000 2.220 229 A HA 0.716 5.036 4.320 0.001 0.000 0.211 229 A C 0.797 178.356 177.584 -0.042 0.000 1.176 229 A CA 1.115 53.087 52.037 -0.109 0.000 0.834 229 A CB 0.565 19.495 19.000 -0.117 0.000 0.868 229 A HN 0.957 nan 8.150 nan 0.000 0.488 230 V N 1.076 120.937 119.914 -0.088 0.000 2.448 230 V HA 0.156 4.276 4.120 0.001 0.000 0.295 230 V C 0.377 176.509 176.094 0.064 0.000 1.025 230 V CA -0.563 61.703 62.300 -0.057 0.000 0.859 230 V CB 1.318 33.042 31.823 -0.164 0.000 0.988 230 V HN 0.487 nan 8.190 nan 0.000 0.431 231 N N 2.750 121.456 118.700 0.011 0.000 2.106 231 N HA 0.166 4.906 4.740 0.001 0.000 0.188 231 N C 0.399 175.924 175.510 0.024 0.000 1.029 231 N CA 1.402 54.505 53.050 0.089 0.000 0.848 231 N CB 0.073 38.618 38.487 0.097 0.000 1.007 231 N HN 0.835 nan 8.380 nan 0.000 0.423 232 A N -0.856 121.807 122.820 -0.262 0.000 2.610 232 A HA 0.634 4.954 4.320 0.001 0.000 0.291 232 A C -1.527 175.819 177.584 -0.397 0.000 1.086 232 A CA -0.582 51.214 52.037 -0.402 0.000 0.677 232 A CB 1.158 20.033 19.000 -0.209 0.000 1.278 232 A HN -0.124 nan 8.150 nan 0.000 0.414 233 V N 0.556 120.241 119.914 -0.382 0.000 2.513 233 V HA 0.792 4.913 4.120 0.001 0.000 0.299 233 V C 0.335 176.305 176.094 -0.207 0.000 1.035 233 V CA 0.271 62.413 62.300 -0.262 0.000 0.889 233 V CB 1.400 33.080 31.823 -0.239 0.000 0.988 233 V HN 1.624 nan 8.190 nan 0.000 0.440 234 A N 3.213 125.924 122.820 -0.182 0.000 2.475 234 A HA 0.673 4.994 4.320 0.001 0.000 0.301 234 A C -0.408 177.101 177.584 -0.125 0.000 1.059 234 A CA -0.674 51.274 52.037 -0.149 0.000 0.710 234 A CB 1.251 20.148 19.000 -0.171 0.000 1.288 234 A HN 0.820 nan 8.150 nan 0.000 0.408 235 E N 0.984 121.126 120.200 -0.095 0.000 2.529 235 E HA -0.092 4.259 4.350 0.001 0.000 0.259 235 E C 0.792 177.350 176.600 -0.070 0.000 0.966 235 E CA 0.080 56.437 56.400 -0.073 0.000 0.937 235 E CB 0.187 29.858 29.700 -0.047 0.000 0.923 235 E HN 0.824 nan 8.360 nan 0.000 0.468 236 H N 4.003 122.985 119.070 -0.146 0.000 2.292 236 H HA -0.261 4.295 4.556 0.001 0.000 0.292 236 H C 1.456 176.711 175.328 -0.122 0.000 1.100 236 H CA 2.224 58.183 56.048 -0.149 0.000 1.238 236 H CB 0.131 29.849 29.762 -0.073 0.000 1.355 236 H HN 0.630 nan 8.280 nan 0.000 0.484 237 A N 0.597 123.362 122.820 -0.091 0.000 2.119 237 A HA -0.071 4.249 4.320 0.001 0.000 0.217 237 A C 1.955 179.475 177.584 -0.107 0.000 1.153 237 A CA 1.047 53.023 52.037 -0.102 0.000 0.692 237 A CB -0.015 19.003 19.000 0.030 0.000 0.799 237 A HN 0.474 nan 8.150 nan 0.000 0.458 238 E N -0.781 119.357 120.200 -0.103 0.000 2.474 238 E HA 0.054 4.405 4.350 0.001 0.000 0.195 238 E C 1.411 177.948 176.600 -0.104 0.000 1.039 238 E CA -0.166 56.187 56.400 -0.078 0.000 0.881 238 E CB 0.155 29.824 29.700 -0.052 0.000 0.970 238 E HN 0.514 nan 8.360 nan 0.000 0.486 239 L N 1.690 122.810 121.223 -0.172 0.000 2.012 239 L HA -0.193 4.147 4.340 0.001 0.000 0.210 239 L C 1.826 178.622 176.870 -0.123 0.000 1.073 239 L CA 1.989 56.716 54.840 -0.189 0.000 0.748 239 L CB -0.099 41.794 42.059 -0.276 0.000 0.891 239 L HN 0.011 nan 8.230 nan 0.000 0.431 240 E N -1.700 118.461 120.200 -0.064 0.000 2.158 240 E HA -0.123 4.227 4.350 0.001 0.000 0.191 240 E C 1.917 178.561 176.600 0.074 0.000 0.982 240 E CA 1.232 57.661 56.400 0.048 0.000 0.823 240 E CB -0.080 29.710 29.700 0.150 0.000 0.766 240 E HN 0.510 nan 8.360 nan 0.000 0.468 241 T N 0.847 115.417 114.554 0.028 0.000 2.746 241 T HA -0.116 4.235 4.350 0.001 0.000 0.267 241 T C 2.086 176.800 174.700 0.024 0.000 1.039 241 T CA 0.924 63.038 62.100 0.022 0.000 1.142 241 T CB -0.086 68.782 68.868 0.000 0.000 0.866 241 T HN -0.019 nan 8.240 nan 0.000 0.444 242 V N 1.364 121.275 119.914 -0.005 0.000 2.358 242 V HA -0.060 4.060 4.120 0.001 0.000 0.246 242 V C 2.894 178.997 176.094 0.016 0.000 1.047 242 V CA 1.852 64.158 62.300 0.009 0.000 1.035 242 V CB -1.413 30.359 31.823 -0.086 0.000 0.658 242 V HN 0.573 nan 8.190 nan 0.000 0.452 243 G N -0.001 108.764 108.800 -0.058 0.000 2.505 243 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 243 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 243 G C 1.611 176.577 174.900 0.109 0.000 1.145 243 G CA 1.240 46.333 45.100 -0.011 0.000 0.761 243 G HN 0.461 nan 8.290 nan 0.000 0.571 244 L N -0.273 121.004 121.223 0.091 0.000 2.056 244 L HA -0.104 4.236 4.340 0.001 0.000 0.207 244 L C 2.966 179.855 176.870 0.032 0.000 1.078 244 L CA 1.504 56.361 54.840 0.028 0.000 0.749 244 L CB -0.364 41.663 42.059 -0.052 0.000 0.901 244 L HN 0.281 nan 8.230 nan 0.000 0.433 245 Q N -0.358 119.495 119.800 0.088 0.000 2.084 245 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 245 Q C 1.916 178.002 176.000 0.144 0.000 0.978 245 Q CA 1.952 57.813 55.803 0.097 0.000 0.844 245 Q CB -0.400 28.412 28.738 0.124 0.000 0.898 245 Q HN 0.351 nan 8.270 nan 0.000 0.426 246 W N 0.406 121.683 121.300 -0.038 0.000 2.333 246 W HA -0.096 4.564 4.660 0.000 0.000 0.316 246 W C 2.518 179.019 176.519 -0.030 0.000 1.215 246 W CA 1.862 59.188 57.345 -0.031 0.000 1.278 246 W CB -1.218 28.225 29.460 -0.027 0.000 1.154 246 W HN 0.308 nan 8.180 nan 0.000 0.486 247 A N 0.188 123.123 122.820 0.192 0.000 1.917 247 A HA -0.129 4.192 4.320 0.001 0.000 0.219 247 A C 2.125 179.722 177.584 0.022 0.000 1.182 247 A CA 2.950 55.042 52.037 0.091 0.000 0.633 247 A CB -1.365 17.678 19.000 0.071 0.000 0.819 247 A HN 0.219 nan 8.150 nan 0.000 0.448 248 A N -0.316 122.499 122.820 -0.007 0.000 1.902 248 A HA -0.180 4.141 4.320 0.001 0.000 0.217 248 A C 1.916 179.475 177.584 -0.041 0.000 1.181 248 A CA 1.683 53.695 52.037 -0.041 0.000 0.623 248 A CB -0.544 18.421 19.000 -0.057 0.000 0.818 248 A HN 0.656 nan 8.150 nan 0.000 0.443 249 E N -0.358 119.809 120.200 -0.055 0.000 2.106 249 E HA -0.128 4.223 4.350 0.001 0.000 0.192 249 E C 1.855 178.415 176.600 -0.067 0.000 0.984 249 E CA 1.113 57.461 56.400 -0.087 0.000 0.806 249 E CB -0.279 29.322 29.700 -0.165 0.000 0.750 249 E HN 0.707 nan 8.360 nan 0.000 0.458 250 I N 1.661 122.206 120.570 -0.043 0.000 2.179 250 I HA -0.252 3.919 4.170 0.001 0.000 0.242 250 I C 1.884 177.992 176.117 -0.016 0.000 1.088 250 I CA 0.813 62.101 61.300 -0.021 0.000 1.357 250 I CB -0.247 37.761 38.000 0.014 0.000 1.051 250 I HN 0.077 nan 8.210 nan 0.000 0.409 251 N N 1.015 119.707 118.700 -0.013 0.000 2.520 251 N HA -0.048 4.692 4.740 0.001 0.000 0.185 251 N C 1.512 177.011 175.510 -0.019 0.000 1.068 251 N CA 1.073 54.116 53.050 -0.012 0.000 0.911 251 N CB -0.009 38.471 38.487 -0.012 0.000 0.961 251 N HN 0.331 nan 8.380 nan 0.000 0.446 252 A N 0.266 123.070 122.820 -0.027 0.000 2.251 252 A HA 0.073 4.394 4.320 0.001 0.000 0.209 252 A C 0.907 178.476 177.584 -0.026 0.000 1.187 252 A CA 0.348 52.368 52.037 -0.028 0.000 0.823 252 A CB 0.188 19.166 19.000 -0.036 0.000 0.846 252 A HN 0.088 nan 8.150 nan 0.000 0.486 253 K N -0.232 120.154 120.400 -0.023 0.000 2.168 253 K HA 0.404 4.725 4.320 0.001 0.000 0.239 253 K C 0.161 176.751 176.600 -0.015 0.000 0.999 253 K CA -0.443 55.831 56.287 -0.020 0.000 0.900 253 K CB 1.198 33.686 32.500 -0.020 0.000 1.111 253 K HN 0.099 nan 8.250 nan 0.000 0.452 254 S N 1.701 117.392 115.700 -0.014 0.000 2.555 254 S HA 0.050 4.520 4.470 0.001 0.000 0.293 254 S C -1.831 172.761 174.600 -0.013 0.000 1.248 254 S CA -1.129 57.063 58.200 -0.013 0.000 1.096 254 S CB 0.216 63.408 63.200 -0.013 0.000 0.881 254 S HN 0.277 nan 8.310 nan 0.000 0.498 255 P HA -0.173 nan 4.420 nan 0.000 0.216 255 P C 1.508 178.795 177.300 -0.022 0.000 1.153 255 P CA 1.098 64.188 63.100 -0.016 0.000 0.858 255 P CB 0.073 31.765 31.700 -0.013 0.000 0.789 256 Q N -0.472 119.316 119.800 -0.020 0.000 2.084 256 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 256 Q C 2.038 178.024 176.000 -0.023 0.000 0.978 256 Q CA 1.866 57.655 55.803 -0.023 0.000 0.844 256 Q CB -0.667 28.058 28.738 -0.022 0.000 0.898 256 Q HN 0.101 nan 8.270 nan 0.000 0.426 257 A N 0.591 123.402 122.820 -0.016 0.000 1.902 257 A HA -0.219 4.101 4.320 0.001 0.000 0.217 257 A C 2.046 179.630 177.584 -0.000 0.000 1.181 257 A CA 1.472 53.505 52.037 -0.006 0.000 0.623 257 A CB -0.508 18.489 19.000 -0.004 0.000 0.818 257 A HN 0.451 nan 8.150 nan 0.000 0.443 258 Q N -0.525 119.270 119.800 -0.009 0.000 2.050 258 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 258 Q C 2.265 178.234 176.000 -0.051 0.000 0.980 258 Q CA 1.408 57.206 55.803 -0.009 0.000 0.840 258 Q CB -0.436 28.294 28.738 -0.013 0.000 0.898 258 Q HN 0.688 nan 8.270 nan 0.000 0.424 259 R N -0.068 120.377 120.500 -0.090 0.000 2.097 259 R HA -0.143 4.198 4.340 0.001 0.000 0.236 259 R C 2.317 178.517 176.300 -0.167 0.000 1.135 259 R CA 1.694 57.678 56.100 -0.193 0.000 0.934 259 R CB -0.107 30.131 30.300 -0.102 0.000 0.846 259 R HN 0.215 nan 8.270 nan 0.000 0.431 260 M N 0.327 119.919 119.600 -0.014 0.000 2.108 260 M HA -0.180 4.301 4.480 0.001 0.000 0.261 260 M C 2.351 178.787 176.300 0.226 0.000 1.066 260 M CA 1.529 56.901 55.300 0.120 0.000 1.107 260 M CB -0.931 31.710 32.600 0.069 0.000 1.356 260 M HN 0.215 nan 8.290 nan 0.000 0.406 261 L N -0.296 120.979 121.223 0.087 0.000 2.056 261 L HA -0.230 4.110 4.340 0.001 0.000 0.207 261 L C 2.598 179.547 176.870 0.131 0.000 1.078 261 L CA 1.326 56.190 54.840 0.040 0.000 0.749 261 L CB -0.601 41.502 42.059 0.072 0.000 0.901 261 L HN 0.284 nan 8.230 nan 0.000 0.433 262 K N 0.419 120.886 120.400 0.113 0.000 2.009 262 K HA -0.207 4.114 4.320 0.001 0.000 0.210 262 K C 2.025 178.753 176.600 0.212 0.000 1.049 262 K CA 1.844 58.205 56.287 0.124 0.000 0.929 262 K CB -0.353 32.038 32.500 -0.181 0.000 0.714 262 K HN 0.145 nan 8.250 nan 0.000 0.440 263 F N 0.406 120.500 119.950 0.240 0.000 2.234 263 F HA -0.089 4.438 4.527 0.001 0.000 0.299 263 F C 2.424 178.331 175.800 0.178 0.000 1.087 263 F CA 0.154 58.312 58.000 0.263 0.000 1.340 263 F CB -0.135 39.061 39.000 0.327 0.000 1.031 263 F HN 0.210 nan 8.300 nan 0.000 0.500 264 A N 0.315 123.269 122.820 0.223 0.000 1.898 264 A HA -0.164 4.157 4.320 0.001 0.000 0.216 264 A C 1.932 179.424 177.584 -0.154 0.000 1.181 264 A CA 1.239 53.136 52.037 -0.233 0.000 0.620 264 A CB -1.242 17.552 19.000 -0.343 0.000 0.819 264 A HN 0.365 nan 8.150 nan 0.000 0.442 265 F N 0.492 120.485 119.950 0.071 0.000 2.134 265 F HA -0.187 4.340 4.527 0.001 0.000 0.299 265 F C 2.236 178.110 175.800 0.122 0.000 1.097 265 F CA 1.291 59.343 58.000 0.086 0.000 1.264 265 F CB -0.177 38.884 39.000 0.101 0.000 1.001 265 F HN 0.215 nan 8.300 nan 0.000 0.479 266 N N 0.366 119.274 118.700 0.346 0.000 2.331 266 N HA -0.093 4.648 4.740 0.001 0.000 0.180 266 N C 1.903 177.527 175.510 0.191 0.000 1.019 266 N CA 0.413 53.634 53.050 0.286 0.000 0.881 266 N CB -0.538 38.154 38.487 0.342 0.000 0.972 266 N HN 0.277 nan 8.380 nan 0.000 0.435 267 L N 0.707 121.998 121.223 0.115 0.000 1.941 267 L HA -0.237 4.104 4.340 0.001 0.000 0.224 267 L C 1.878 178.762 176.870 0.023 0.000 1.081 267 L CA 1.555 56.408 54.840 0.022 0.000 0.784 267 L CB -0.394 41.581 42.059 -0.139 0.000 0.894 267 L HN 0.115 nan 8.230 nan 0.000 0.436 268 L N -0.637 120.592 121.223 0.010 0.000 2.093 268 L HA -0.236 4.105 4.340 0.001 0.000 0.208 268 L C 2.227 179.125 176.870 0.048 0.000 1.085 268 L CA 1.125 55.974 54.840 0.015 0.000 0.755 268 L CB -0.726 41.336 42.059 0.004 0.000 0.904 268 L HN 0.349 nan 8.230 nan 0.000 0.435 269 D N 0.015 120.468 120.400 0.089 0.000 2.182 269 D HA -0.172 4.468 4.640 0.001 0.000 0.201 269 D C 1.290 177.643 176.300 0.087 0.000 0.986 269 D CA 1.202 55.266 54.000 0.108 0.000 0.847 269 D CB -0.134 40.779 40.800 0.188 0.000 0.942 269 D HN 0.286 nan 8.370 nan 0.000 0.467 270 D N -0.651 119.811 120.400 0.103 0.000 2.340 270 D HA 0.228 4.869 4.640 0.001 0.000 0.217 270 D C 1.423 177.754 176.300 0.051 0.000 1.081 270 D CA 0.511 54.577 54.000 0.109 0.000 0.842 270 D CB 0.431 41.334 40.800 0.172 0.000 0.934 270 D HN 0.168 nan 8.370 nan 0.000 0.511 271 G N 1.254 110.071 108.800 0.030 0.000 2.596 271 G HA2 -0.378 3.583 3.960 0.001 0.000 0.295 271 G HA3 -0.378 3.583 3.960 0.001 0.000 0.295 271 G C 1.115 176.010 174.900 -0.008 0.000 1.240 271 G CA 0.242 45.347 45.100 0.009 0.000 0.985 271 G HN 0.331 nan 8.290 nan 0.000 0.555 272 L N 0.454 121.668 121.223 -0.015 0.000 2.131 272 L HA -0.104 4.236 4.340 0.001 0.000 0.210 272 L C 3.137 179.967 176.870 -0.066 0.000 1.092 272 L CA 1.524 56.344 54.840 -0.033 0.000 0.759 272 L CB -0.635 41.408 42.059 -0.027 0.000 0.903 272 L HN 0.426 nan 8.230 nan 0.000 0.435 273 V N -0.326 119.543 119.914 -0.075 0.000 2.379 273 V HA -0.140 3.980 4.120 0.001 0.000 0.245 273 V C 2.625 178.593 176.094 -0.209 0.000 1.044 273 V CA 1.793 63.987 62.300 -0.176 0.000 1.036 273 V CB -1.274 30.436 31.823 -0.189 0.000 0.664 273 V HN 0.535 nan 8.190 nan 0.000 0.453 274 G N -0.937 107.810 108.800 -0.090 0.000 2.418 274 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 274 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 274 G C 1.554 176.425 174.900 -0.047 0.000 1.158 274 G CA 1.050 46.123 45.100 -0.045 0.000 0.771 274 G HN 0.524 nan 8.290 nan 0.000 0.545 275 Q N -0.452 119.325 119.800 -0.038 0.000 2.084 275 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 275 Q C 2.562 178.544 176.000 -0.030 0.000 0.978 275 Q CA 1.530 57.331 55.803 -0.004 0.000 0.844 275 Q CB -0.249 28.483 28.738 -0.009 0.000 0.898 275 Q HN 0.634 nan 8.270 nan 0.000 0.426 276 Q N 0.103 119.840 119.800 -0.104 0.000 2.045 276 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 276 Q C 2.111 177.982 176.000 -0.216 0.000 0.991 276 Q CA 1.728 57.441 55.803 -0.149 0.000 0.851 276 Q CB -0.139 28.487 28.738 -0.186 0.000 0.911 276 Q HN 0.479 nan 8.270 nan 0.000 0.418 277 L N -0.631 120.384 121.223 -0.347 0.000 2.072 277 L HA -0.135 4.206 4.340 0.001 0.000 0.205 277 L C 2.355 178.934 176.870 -0.486 0.000 1.079 277 L CA 0.852 55.307 54.840 -0.641 0.000 0.752 277 L CB -0.373 41.007 42.059 -1.132 0.000 0.906 277 L HN 0.244 nan 8.230 nan 0.000 0.436 278 F N 0.553 120.312 119.950 -0.318 0.000 2.128 278 F HA -0.135 4.392 4.527 0.001 0.000 0.295 278 F C 2.444 178.211 175.800 -0.055 0.000 1.100 278 F CA 1.156 59.116 58.000 -0.067 0.000 1.260 278 F CB -0.211 38.795 39.000 0.011 0.000 1.009 278 F HN -0.019 nan 8.300 nan 0.000 0.476 279 A N 0.309 123.167 122.820 0.063 0.000 1.940 279 A HA -0.083 4.238 4.320 0.001 0.000 0.219 279 A C 2.462 179.975 177.584 -0.119 0.000 1.176 279 A CA 1.656 53.676 52.037 -0.028 0.000 0.631 279 A CB -1.834 17.175 19.000 0.016 0.000 0.814 279 A HN 0.513 nan 8.150 nan 0.000 0.446 280 G N -0.452 108.265 108.800 -0.140 0.000 2.440 280 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 280 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 280 G C 1.373 176.196 174.900 -0.128 0.000 1.154 280 G CA 1.007 46.027 45.100 -0.133 0.000 0.767 280 G HN 0.499 nan 8.290 nan 0.000 0.552 281 E N 0.831 120.932 120.200 -0.164 0.000 2.152 281 E HA 0.003 4.354 4.350 0.001 0.000 0.192 281 E C 2.874 179.350 176.600 -0.207 0.000 0.983 281 E CA 0.886 57.196 56.400 -0.150 0.000 0.818 281 E CB -0.446 29.182 29.700 -0.119 0.000 0.758 281 E HN 0.383 nan 8.360 nan 0.000 0.467 282 A N 0.930 123.575 122.820 -0.292 0.000 1.898 282 A HA -0.145 4.176 4.320 0.001 0.000 0.216 282 A C 2.449 179.967 177.584 -0.110 0.000 1.181 282 A CA 1.943 53.848 52.037 -0.220 0.000 0.620 282 A CB -0.913 17.960 19.000 -0.211 0.000 0.819 282 A HN 0.218 nan 8.150 nan 0.000 0.442 283 T N -0.572 113.930 114.554 -0.085 0.000 2.635 283 T HA -0.212 4.139 4.350 0.001 0.000 0.267 283 T C 2.090 176.796 174.700 0.010 0.000 1.040 283 T CA 1.632 63.714 62.100 -0.031 0.000 1.156 283 T CB -0.288 68.562 68.868 -0.030 0.000 0.863 283 T HN 0.507 nan 8.240 nan 0.000 0.430 284 R N 0.437 120.924 120.500 -0.021 0.000 2.083 284 R HA -0.053 4.288 4.340 0.001 0.000 0.237 284 R C 2.493 178.808 176.300 0.025 0.000 1.137 284 R CA 1.259 57.356 56.100 -0.006 0.000 0.951 284 R CB -0.524 29.750 30.300 -0.044 0.000 0.851 284 R HN 0.395 nan 8.270 nan 0.000 0.434 285 L N 0.020 121.231 121.223 -0.019 0.000 2.012 285 L HA -0.191 4.149 4.340 0.001 0.000 0.210 285 L C 2.716 179.587 176.870 0.002 0.000 1.073 285 L CA 1.451 56.279 54.840 -0.020 0.000 0.748 285 L CB -0.614 41.407 42.059 -0.062 0.000 0.891 285 L HN 0.318 nan 8.230 nan 0.000 0.431 286 A N -0.852 121.964 122.820 -0.007 0.000 1.908 286 A HA -0.307 4.013 4.320 0.001 0.000 0.218 286 A C 2.155 179.740 177.584 0.001 0.000 1.181 286 A CA 1.593 53.617 52.037 -0.022 0.000 0.627 286 A CB -1.032 17.944 19.000 -0.041 0.000 0.818 286 A HN 0.468 nan 8.150 nan 0.000 0.445 287 Y N -0.084 120.184 120.300 -0.053 0.000 2.241 287 Y HA -0.232 4.318 4.550 0.001 0.000 0.286 287 Y C 2.321 178.205 175.900 -0.027 0.000 1.166 287 Y CA 2.152 60.229 58.100 -0.037 0.000 1.203 287 Y CB -0.204 38.236 38.460 -0.034 0.000 0.977 287 Y HN 0.300 nan 8.280 nan 0.000 0.529 288 M N -0.213 119.483 119.600 0.159 0.000 2.562 288 M HA -0.024 4.457 4.480 0.001 0.000 0.257 288 M C 0.813 177.134 176.300 0.034 0.000 1.099 288 M CA 0.702 56.066 55.300 0.107 0.000 1.099 288 M CB -0.362 32.284 32.600 0.077 0.000 1.427 288 M HN 0.159 nan 8.290 nan 0.000 0.489 289 T N -2.266 112.280 114.554 -0.012 0.000 2.868 289 T HA 0.074 4.424 4.350 0.001 0.000 0.292 289 T C 0.653 175.322 174.700 -0.052 0.000 1.028 289 T CA -0.706 61.374 62.100 -0.034 0.000 1.059 289 T CB 1.100 69.922 68.868 -0.077 0.000 0.991 289 T HN 0.037 nan 8.240 nan 0.000 0.531 290 D N 0.278 120.674 120.400 -0.007 0.000 2.104 290 D HA -0.115 4.526 4.640 0.001 0.000 0.194 290 D C 1.872 178.079 176.300 -0.154 0.000 0.994 290 D CA 1.449 55.482 54.000 0.055 0.000 0.830 290 D CB -0.290 40.694 40.800 0.306 0.000 0.959 290 D HN 0.880 nan 8.370 nan 0.000 0.452 291 E N 0.288 120.099 120.200 -0.648 0.000 2.070 291 E HA -0.225 4.126 4.350 0.001 0.000 0.197 291 E C 1.930 178.382 176.600 -0.246 0.000 1.004 291 E CA 1.320 57.124 56.400 -0.993 0.000 0.805 291 E CB -0.033 29.080 29.700 -0.979 0.000 0.744 291 E HN 0.205 nan 8.360 nan 0.000 0.451 292 A N 0.127 122.820 122.820 -0.212 0.000 2.015 292 A HA -0.094 4.227 4.320 0.001 0.000 0.219 292 A C 2.306 179.789 177.584 -0.168 0.000 1.163 292 A CA 1.122 53.052 52.037 -0.178 0.000 0.646 292 A CB -0.279 18.561 19.000 -0.268 0.000 0.806 292 A HN 0.210 nan 8.150 nan 0.000 0.448 293 V N -0.137 119.705 119.914 -0.120 0.000 2.307 293 V HA -0.194 3.927 4.120 0.001 0.000 0.245 293 V C 2.556 178.646 176.094 -0.007 0.000 1.045 293 V CA 1.929 64.190 62.300 -0.065 0.000 1.024 293 V CB -0.703 31.115 31.823 -0.008 0.000 0.651 293 V HN 0.501 nan 8.190 nan 0.000 0.449 294 E N 0.807 121.029 120.200 0.037 0.000 2.070 294 E HA -0.236 4.115 4.350 0.001 0.000 0.197 294 E C 2.334 178.919 176.600 -0.025 0.000 1.004 294 E CA 1.848 58.267 56.400 0.031 0.000 0.805 294 E CB -0.727 29.041 29.700 0.114 0.000 0.744 294 E HN 0.600 nan 8.360 nan 0.000 0.451 295 G N 0.548 109.405 108.800 0.096 0.000 2.422 295 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 295 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 295 G C 1.791 176.751 174.900 0.102 0.000 1.146 295 G CA 0.854 46.068 45.100 0.189 0.000 0.769 295 G HN 0.205 nan 8.290 nan 0.000 0.547 296 R N -0.036 120.485 120.500 0.036 0.000 2.073 296 R HA -0.032 4.309 4.340 0.001 0.000 0.229 296 R C 2.137 178.505 176.300 0.113 0.000 1.120 296 R CA 1.432 57.560 56.100 0.045 0.000 0.967 296 R CB -0.135 30.134 30.300 -0.053 0.000 0.862 296 R HN 0.207 nan 8.270 nan 0.000 0.436 297 D N 0.241 120.675 120.400 0.058 0.000 2.078 297 D HA -0.134 4.507 4.640 0.001 0.000 0.193 297 D C 1.713 178.036 176.300 0.039 0.000 0.990 297 D CA 1.723 55.749 54.000 0.045 0.000 0.827 297 D CB -0.375 40.435 40.800 0.015 0.000 0.975 297 D HN 0.314 nan 8.370 nan 0.000 0.451 298 A N 0.047 122.876 122.820 0.015 0.000 1.986 298 A HA -0.190 4.131 4.320 0.001 0.000 0.220 298 A C 2.092 179.704 177.584 0.045 0.000 1.171 298 A CA 1.262 53.293 52.037 -0.009 0.000 0.640 298 A CB -0.975 17.979 19.000 -0.076 0.000 0.811 298 A HN 0.335 nan 8.150 nan 0.000 0.451 299 F N 0.120 120.060 119.950 -0.017 0.000 2.128 299 F HA -0.052 4.476 4.527 0.001 0.000 0.295 299 F C 1.850 177.649 175.800 -0.000 0.000 1.100 299 F CA 1.617 59.617 58.000 0.000 0.000 1.260 299 F CB -0.296 38.713 39.000 0.015 0.000 1.009 299 F HN 0.125 nan 8.300 nan 0.000 0.476 300 L N 0.051 121.222 121.223 -0.087 0.000 2.056 300 L HA -0.197 4.144 4.340 0.001 0.000 0.207 300 L C 2.202 178.959 176.870 -0.189 0.000 1.078 300 L CA 1.413 56.137 54.840 -0.194 0.000 0.749 300 L CB -0.606 41.475 42.059 0.038 0.000 0.901 300 L HN 0.242 nan 8.230 nan 0.000 0.433 301 Q N -0.338 119.397 119.800 -0.108 0.000 2.444 301 Q HA -0.101 4.240 4.340 0.001 0.000 0.206 301 Q C 0.373 176.307 176.000 -0.110 0.000 0.948 301 Q CA 0.011 55.760 55.803 -0.090 0.000 0.946 301 Q CB 0.275 28.981 28.738 -0.053 0.000 1.027 301 Q HN 0.167 nan 8.270 nan 0.000 0.513 302 K N 0.236 120.538 120.400 -0.163 0.000 3.104 302 K HA -0.253 4.067 4.320 0.001 0.000 0.285 302 K C -0.393 176.157 176.600 -0.083 0.000 1.136 302 K CA 1.086 57.286 56.287 -0.145 0.000 0.842 302 K CB -0.898 31.517 32.500 -0.143 0.000 1.217 302 K HN 0.392 nan 8.250 nan 0.000 0.467 303 R N -0.023 120.434 120.500 -0.070 0.000 2.553 303 R HA 0.518 4.858 4.340 0.001 0.000 0.263 303 R C -2.397 173.870 176.300 -0.056 0.000 1.066 303 R CA -1.799 54.266 56.100 -0.059 0.000 1.135 303 R CB 0.112 30.374 30.300 -0.063 0.000 1.148 303 R HN -0.163 nan 8.270 nan 0.000 0.558 304 P HA 0.180 nan 4.420 nan 0.000 0.275 304 P C -2.435 174.767 177.300 -0.164 0.000 1.227 304 P CA -1.366 61.687 63.100 -0.078 0.000 0.781 304 P CB 0.460 32.123 31.700 -0.061 0.000 0.906 305 P HA 0.222 nan 4.420 nan 0.000 0.278 305 P C -0.896 175.982 177.300 -0.703 0.000 1.238 305 P CA 0.048 62.807 63.100 -0.567 0.000 0.794 305 P CB 0.588 31.759 31.700 -0.883 0.000 0.955 306 D N 1.371 121.401 120.400 -0.617 0.000 2.381 306 D HA 0.256 4.896 4.640 0.001 0.000 0.235 306 D C -0.323 175.800 176.300 -0.295 0.000 1.068 306 D CA -0.466 53.289 54.000 -0.408 0.000 0.832 306 D CB 0.380 41.062 40.800 -0.196 0.000 1.101 306 D HN 0.317 nan 8.370 nan 0.000 0.515 307 W N 2.362 123.744 121.300 0.137 0.000 3.220 307 W HA 0.100 4.760 4.660 0.001 0.000 0.328 307 W C 2.027 178.614 176.519 0.112 0.000 1.205 307 W CA -0.303 57.190 57.345 0.247 0.000 1.773 307 W CB 0.288 29.858 29.460 0.183 0.000 1.086 307 W HN 0.391 nan 8.180 nan 0.000 0.622 308 S N 0.615 116.389 115.700 0.123 0.000 2.382 308 S HA -0.133 4.337 4.470 0.001 0.000 0.228 308 S C -0.457 174.063 174.600 -0.134 0.000 1.027 308 S CA 0.900 59.105 58.200 0.008 0.000 0.991 308 S CB -1.884 61.301 63.200 -0.024 0.000 0.823 308 S HN 0.115 nan 8.310 nan 0.000 0.469 309 P HA 0.048 nan 4.420 nan 0.000 0.218 309 P C -0.184 176.802 177.300 -0.523 0.000 1.148 309 P CA 0.703 63.453 63.100 -0.583 0.000 0.822 309 P CB -0.210 30.896 31.700 -0.990 0.000 0.784 310 F N 0.775 120.773 119.950 0.080 0.000 2.404 310 F HA 0.411 4.938 4.527 0.001 0.000 0.354 310 F C -1.891 173.884 175.800 -0.041 0.000 1.122 310 F CA -2.957 55.074 58.000 0.051 0.000 1.080 310 F CB 0.117 39.193 39.000 0.127 0.000 1.131 310 F HN -0.173 nan 8.300 nan 0.000 0.471 311 P HA 0.344 nan 4.420 nan 0.000 0.278 311 P C -0.819 176.318 177.300 -0.271 0.000 1.258 311 P CA -0.916 62.048 63.100 -0.228 0.000 0.811 311 P CB 0.855 32.303 31.700 -0.419 0.000 1.063 312 R N 0.953 121.370 120.500 -0.139 0.000 2.870 312 R HA 0.250 4.591 4.340 0.001 0.000 0.254 312 R C -0.243 176.099 176.300 0.070 0.000 1.392 312 R CA -0.287 55.799 56.100 -0.023 0.000 1.322 312 R CB -0.853 29.461 30.300 0.023 0.000 1.205 312 R HN 0.475 nan 8.270 nan 0.000 0.597 313 Y N 2.436 122.818 120.300 0.137 0.000 2.683 313 Y HA -0.051 4.499 4.550 0.001 0.000 0.340 313 Y C 0.675 176.683 175.900 0.179 0.000 1.245 313 Y CA 0.282 58.442 58.100 0.101 0.000 1.485 313 Y CB 0.274 38.736 38.460 0.003 0.000 1.328 313 Y HN 0.362 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.058 119.950 0.179 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.057 58.000 0.094 0.000 1.383 314 F CB 0.000 39.034 39.000 0.057 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574