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 2vrk_1_B DATA FIRST_RESID 4 DATA SEQUENCE ASRVVVNADR VKGTINRNIY GHFSEHLGRC IYEGLWVGED SPIPNTNGIR DATA SEQUENCE NDVLEALKQX KIPVLRWPGG cFADEYHWKD GVGPREKRKR XVNTHWGGVI DATA SEQUENCE ENNHFGTHEF XXLCELLGCE PYISGNVGSG TVQEXSEWVE YITFDGESPX DATA SEQUENCE ANWRRENGRE KPWRIKYWGV GNENWGcGGN XRAEYYADLY RQFQTYLRNY DATA SEQUENCE GDNKLHKIAC GANTADYHWT EVLXKQAAPF XHGLSLHYYT VPGPWEKKGP DATA SEQUENCE ATGFTTDEWW VTLKKALFXD RLVTKHSAIX DVYDPDKRID LIVDEWGTWY DATA SEQUENCE DVEPGTNPGF LYQQNSIRDA LVAGATLHIF HRHCDRVRXA NIAQLVNVLQ DATA SEQUENCE SVILTEGERX LLTPTYHVFN XFKVHQDAEL LDTWESVERT GPEGELPKVS DATA SEQUENCE VSASRAADGK IHISLCNLDF ETGASVDIEL RGLNGGVSAT GTTLTSGRID DATA SEQUENCE GHNTFDEPER VKPAPFRDFK LEGGHLNASL PPXSVTVLEL TAG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.617 177.584 0.055 0.000 1.274 4 A CA 0.000 52.068 52.037 0.052 0.000 0.836 4 A CB 0.000 19.034 19.000 0.056 0.000 0.831 5 S N 0.626 116.363 115.700 0.061 0.000 2.576 5 S HA 0.515 4.985 4.470 0.000 0.000 0.276 5 S C 0.353 174.994 174.600 0.068 0.000 1.339 5 S CA -0.150 58.087 58.200 0.062 0.000 1.039 5 S CB 0.664 63.903 63.200 0.065 0.000 0.902 5 S HN 0.662 nan 8.310 nan 0.000 0.516 6 R N 1.806 122.347 120.500 0.070 0.000 2.437 6 R HA 0.610 4.950 4.340 0.000 0.000 0.310 6 R C -1.875 174.474 176.300 0.082 0.000 0.955 6 R CA -0.407 55.742 56.100 0.081 0.000 0.851 6 R CB 0.869 31.221 30.300 0.087 0.000 1.161 6 R HN 0.467 nan 8.270 nan 0.000 0.446 7 V N 4.875 124.832 119.914 0.072 0.000 2.588 7 V HA 0.396 4.516 4.120 0.000 0.000 0.304 7 V C -0.596 175.509 176.094 0.019 0.000 1.042 7 V CA -0.869 61.459 62.300 0.047 0.000 0.877 7 V CB 2.023 33.854 31.823 0.013 0.000 0.996 7 V HN 0.489 nan 8.190 nan 0.000 0.425 8 V N 5.218 125.133 119.914 0.002 0.000 2.370 8 V HA 0.451 4.571 4.120 0.000 0.000 0.283 8 V C -0.183 175.735 176.094 -0.293 0.000 1.023 8 V CA -0.566 61.663 62.300 -0.119 0.000 0.857 8 V CB 1.848 33.638 31.823 -0.055 0.000 0.985 8 V HN 0.621 nan 8.190 nan 0.000 0.443 9 V N 5.222 124.971 119.914 -0.276 0.000 2.347 9 V HA 0.378 4.498 4.120 0.000 0.000 0.280 9 V C 0.117 176.007 176.094 -0.340 0.000 1.021 9 V CA -0.731 61.394 62.300 -0.292 0.000 0.847 9 V CB 1.409 33.118 31.823 -0.190 0.000 0.990 9 V HN 0.825 nan 8.190 nan 0.000 0.444 10 N N 4.231 122.675 118.700 -0.426 0.000 2.645 10 N HA 0.257 4.997 4.740 0.000 0.000 0.233 10 N C 1.049 176.425 175.510 -0.224 0.000 1.058 10 N CA 0.005 52.837 53.050 -0.363 0.000 0.942 10 N CB 1.882 40.082 38.487 -0.478 0.000 1.210 10 N HN 0.790 nan 8.380 nan 0.000 0.512 11 A N 1.372 124.088 122.820 -0.172 0.000 2.121 11 A HA -0.151 4.169 4.320 0.000 0.000 0.218 11 A C 1.321 178.847 177.584 -0.097 0.000 1.154 11 A CA 1.002 52.964 52.037 -0.124 0.000 0.679 11 A CB -0.026 18.909 19.000 -0.109 0.000 0.795 11 A HN 0.573 nan 8.150 nan 0.000 0.458 12 D N -1.535 118.808 120.400 -0.095 0.000 2.342 12 D HA 0.123 4.763 4.640 0.000 0.000 0.221 12 D C 0.429 176.695 176.300 -0.057 0.000 1.101 12 D CA -0.123 53.837 54.000 -0.065 0.000 0.837 12 D CB -0.046 40.722 40.800 -0.054 0.000 0.938 12 D HN 0.210 nan 8.370 nan 0.000 0.508 13 R N 0.703 121.159 120.500 -0.073 0.000 2.521 13 R HA 0.370 4.710 4.340 0.000 0.000 0.295 13 R C -1.885 174.380 176.300 -0.058 0.000 1.183 13 R CA -0.596 55.470 56.100 -0.056 0.000 0.957 13 R CB 0.999 31.264 30.300 -0.058 0.000 1.171 13 R HN -0.176 nan 8.270 nan 0.000 0.494 14 V N 5.947 125.837 119.914 -0.039 0.000 2.432 14 V HA 0.282 4.402 4.120 0.000 0.000 0.275 14 V C 0.565 176.643 176.094 -0.027 0.000 1.043 14 V CA -0.461 61.817 62.300 -0.037 0.000 0.925 14 V CB 1.721 33.527 31.823 -0.028 0.000 0.985 14 V HN 0.669 nan 8.190 nan 0.000 0.466 15 K N 3.049 123.430 120.400 -0.032 0.000 2.367 15 K HA 0.409 4.730 4.320 0.000 0.000 0.194 15 K C 0.668 177.257 176.600 -0.019 0.000 1.027 15 K CA 0.657 56.930 56.287 -0.023 0.000 1.075 15 K CB 0.776 33.258 32.500 -0.029 0.000 0.845 15 K HN 0.957 nan 8.250 nan 0.000 0.529 16 G N -0.207 108.580 108.800 -0.021 0.000 2.357 16 G HA2 -0.060 3.901 3.960 0.000 0.000 0.289 16 G HA3 -0.060 3.901 3.960 0.000 0.000 0.289 16 G C -1.398 173.492 174.900 -0.017 0.000 1.302 16 G CA -0.959 44.134 45.100 -0.012 0.000 0.936 16 G HN -0.109 nan 8.290 nan 0.000 0.513 17 T N 0.834 115.385 114.554 -0.006 0.000 2.794 17 T HA 0.571 4.921 4.350 0.000 0.000 0.280 17 T C 0.505 175.203 174.700 -0.003 0.000 0.987 17 T CA -0.216 61.880 62.100 -0.007 0.000 0.993 17 T CB 1.205 70.075 68.868 0.004 0.000 0.939 17 T HN 0.515 nan 8.240 nan 0.000 0.449 18 I N 4.054 124.614 120.570 -0.018 0.000 2.311 18 I HA 0.095 4.265 4.170 0.000 0.000 0.297 18 I C 1.047 177.200 176.117 0.060 0.000 1.131 18 I CA -0.502 60.801 61.300 0.004 0.000 1.289 18 I CB -0.032 37.913 38.000 -0.091 0.000 1.446 18 I HN 0.539 nan 8.210 nan 0.000 0.524 19 N N 6.262 125.000 118.700 0.063 0.000 2.357 19 N HA -0.085 4.655 4.740 0.000 0.000 0.257 19 N C 1.476 177.059 175.510 0.122 0.000 1.250 19 N CA 0.231 53.318 53.050 0.061 0.000 0.862 19 N CB 0.814 39.314 38.487 0.022 0.000 1.066 19 N HN 0.591 nan 8.380 nan 0.000 0.468 20 R N 3.126 123.693 120.500 0.112 0.000 2.159 20 R HA -0.095 4.246 4.340 0.000 0.000 0.237 20 R C 0.556 176.989 176.300 0.221 0.000 1.131 20 R CA 1.161 57.362 56.100 0.168 0.000 0.982 20 R CB -0.231 30.129 30.300 0.101 0.000 0.868 20 R HN 0.449 nan 8.270 nan 0.000 0.453 21 N N 1.120 119.884 118.700 0.108 0.000 2.573 21 N HA -0.013 4.727 4.740 0.000 0.000 0.187 21 N C 1.532 177.071 175.510 0.048 0.000 1.107 21 N CA 0.694 53.770 53.050 0.043 0.000 0.918 21 N CB -0.079 38.331 38.487 -0.128 0.000 0.966 21 N HN 0.360 nan 8.380 nan 0.000 0.448 22 I N -0.332 120.293 120.570 0.093 0.000 2.567 22 I HA -0.243 3.927 4.170 0.000 0.000 0.257 22 I C 0.452 176.561 176.117 -0.014 0.000 1.184 22 I CA 1.048 62.339 61.300 -0.014 0.000 1.451 22 I CB -0.123 37.899 38.000 0.037 0.000 1.089 22 I HN 0.088 nan 8.210 nan 0.000 0.441 23 Y N 0.764 121.194 120.300 0.216 0.000 2.718 23 Y HA 0.300 4.851 4.550 0.001 0.000 0.322 23 Y C 1.345 177.413 175.900 0.281 0.000 1.122 23 Y CA -0.622 57.696 58.100 0.362 0.000 1.348 23 Y CB -0.228 38.447 38.460 0.359 0.000 1.174 23 Y HN -0.031 nan 8.280 nan 0.000 0.523 24 G N -0.654 108.268 108.800 0.203 0.000 2.580 24 G HA2 0.314 4.274 3.960 0.000 0.000 0.278 24 G HA3 0.314 4.274 3.960 0.000 0.000 0.278 24 G C -0.539 174.238 174.900 -0.206 0.000 1.212 24 G CA -0.200 44.961 45.100 0.102 0.000 0.939 24 G HN 0.307 nan 8.290 nan 0.000 0.513 25 H N -1.546 117.596 119.070 0.120 0.000 2.908 25 H HA 0.563 5.119 4.556 0.000 0.000 0.350 25 H C -1.720 173.704 175.328 0.162 0.000 1.217 25 H CA -0.382 55.696 56.048 0.050 0.000 1.168 25 H CB 2.478 32.210 29.762 -0.051 0.000 1.891 25 H HN 0.390 nan 8.280 nan 0.000 0.566 26 F N 1.613 121.586 119.950 0.038 0.000 2.605 26 F HA 0.357 4.885 4.527 0.000 0.000 0.320 26 F C -1.469 174.295 175.800 -0.059 0.000 1.159 26 F CA -0.948 57.029 58.000 -0.038 0.000 0.999 26 F CB 1.516 40.446 39.000 -0.117 0.000 1.258 26 F HN 0.413 nan 8.300 nan 0.000 0.464 27 S N 4.387 119.999 115.700 -0.147 0.000 2.672 27 S HA 0.578 5.048 4.470 0.000 0.000 0.291 27 S C -1.156 173.274 174.600 -0.283 0.000 1.145 27 S CA -0.745 57.235 58.200 -0.367 0.000 1.013 27 S CB 1.925 65.032 63.200 -0.156 0.000 1.017 27 S HN 0.848 nan 8.310 nan 0.000 0.487 28 E N 1.594 121.488 120.200 -0.510 0.000 2.222 28 E HA 0.233 4.583 4.350 0.000 0.000 0.272 28 E C -0.578 175.806 176.600 -0.359 0.000 0.982 28 E CA -0.834 55.371 56.400 -0.325 0.000 0.842 28 E CB 0.825 30.323 29.700 -0.338 0.000 1.144 28 E HN 0.796 nan 8.360 nan 0.000 0.397 29 H N 3.781 122.449 119.070 -0.671 0.000 3.513 29 H HA 0.148 4.705 4.556 0.000 0.000 0.253 29 H C -0.497 174.454 175.328 -0.628 0.000 1.514 29 H CA 0.204 55.775 56.048 -0.794 0.000 1.565 29 H CB -0.283 28.620 29.762 -1.433 0.000 1.776 29 H HN 0.240 nan 8.280 nan 0.000 0.562 30 L N 1.449 122.431 121.223 -0.403 0.000 2.482 30 L HA 0.428 4.768 4.340 0.000 0.000 0.263 30 L C 0.686 177.278 176.870 -0.465 0.000 0.957 30 L CA -0.098 54.530 54.840 -0.354 0.000 0.836 30 L CB 1.595 43.481 42.059 -0.287 0.000 1.324 30 L HN 0.698 nan 8.230 nan 0.000 0.406 31 G N 3.712 112.086 108.800 -0.709 0.000 2.672 31 G HA2 -0.363 3.597 3.960 0.000 0.000 0.324 31 G HA3 -0.363 3.597 3.960 0.000 0.000 0.324 31 G C 0.389 174.818 174.900 -0.786 0.000 1.286 31 G CA 0.770 45.146 45.100 -1.207 0.000 1.004 31 G HN 0.750 nan 8.290 nan 0.000 0.548 32 R N -0.530 119.689 120.500 -0.468 0.000 2.633 32 R HA 0.369 4.709 4.340 0.000 0.000 0.348 32 R C 1.897 178.045 176.300 -0.254 0.000 1.100 32 R CA 0.314 56.246 56.100 -0.280 0.000 1.068 32 R CB -0.306 29.893 30.300 -0.169 0.000 1.351 32 R HN 0.513 nan 8.270 nan 0.000 0.575 33 C N 0.296 119.400 119.300 -0.326 0.000 2.453 33 C HA -0.017 4.443 4.460 0.000 0.000 0.277 33 C C 2.189 176.926 174.990 -0.422 0.000 1.262 33 C CA 0.597 59.409 59.018 -0.343 0.000 1.718 33 C CB -0.250 27.256 27.740 -0.390 0.000 2.031 33 C HN 0.436 nan 8.230 nan 0.000 0.480 34 I N -0.715 119.510 120.570 -0.576 0.000 2.364 34 I HA 0.097 4.267 4.170 0.000 0.000 0.241 34 I C 0.483 176.151 176.117 -0.748 0.000 1.082 34 I CA 0.814 61.583 61.300 -0.885 0.000 1.401 34 I CB -1.657 35.503 38.000 -1.399 0.000 1.126 34 I HN 0.228 nan 8.210 nan 0.000 0.429 35 Y N 1.866 121.989 120.300 -0.296 0.000 2.436 35 Y HA 0.196 4.746 4.550 0.001 0.000 0.336 35 Y C 1.423 177.245 175.900 -0.130 0.000 1.049 35 Y CA 0.326 58.353 58.100 -0.122 0.000 1.294 35 Y CB 0.443 38.846 38.460 -0.096 0.000 1.179 35 Y HN 0.235 nan 8.280 nan 0.000 0.520 36 E N 1.317 121.540 120.200 0.038 0.000 4.512 36 E HA -0.281 4.069 4.350 0.000 0.000 0.162 36 E C 1.823 178.370 176.600 -0.087 0.000 1.118 36 E CA 1.018 57.395 56.400 -0.038 0.000 2.523 36 E CB -1.474 28.198 29.700 -0.047 0.000 1.694 36 E HN 0.934 nan 8.360 nan 0.000 0.524 37 G N 0.332 109.056 108.800 -0.127 0.000 2.442 37 G HA2 -0.017 3.944 3.960 0.000 0.000 0.219 37 G HA3 -0.017 3.944 3.960 0.000 0.000 0.219 37 G C 1.454 176.265 174.900 -0.149 0.000 1.141 37 G CA 1.417 46.433 45.100 -0.140 0.000 0.763 37 G HN 0.290 nan 8.290 nan 0.000 0.554 38 L N -3.161 117.955 121.223 -0.179 0.000 2.598 38 L HA 0.355 4.695 4.340 0.000 0.000 0.205 38 L C 0.523 177.357 176.870 -0.060 0.000 1.054 38 L CA -0.543 54.208 54.840 -0.149 0.000 0.934 38 L CB 0.432 42.340 42.059 -0.251 0.000 1.704 38 L HN 0.217 nan 8.230 nan 0.000 0.491 39 W N 2.414 123.545 121.300 -0.283 0.000 2.358 39 W HA 0.380 5.041 4.660 0.000 0.000 0.307 39 W C 0.347 176.854 176.519 -0.020 0.000 1.203 39 W CA -0.213 57.060 57.345 -0.119 0.000 1.279 39 W CB 1.505 30.868 29.460 -0.162 0.000 1.264 39 W HN -0.036 nan 8.180 nan 0.000 0.474 40 V N 3.725 123.297 119.914 -0.570 0.000 3.635 40 V HA 0.500 4.620 4.120 0.000 0.000 0.266 40 V C 0.708 176.483 176.094 -0.531 0.000 1.316 40 V CA 0.634 62.696 62.300 -0.396 0.000 1.060 40 V CB -0.333 31.338 31.823 -0.253 0.000 0.820 40 V HN 0.904 nan 8.190 nan 0.000 0.447 41 G N 0.831 108.951 108.800 -1.132 0.000 2.675 41 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 41 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 41 G C -0.127 174.507 174.900 -0.444 0.000 1.215 41 G CA 0.047 44.731 45.100 -0.694 0.000 0.777 41 G HN 0.320 nan 8.290 nan 0.000 0.638 42 E N -0.104 119.956 120.200 -0.232 0.000 2.274 42 E HA -0.058 4.292 4.350 0.000 0.000 0.194 42 E C 0.930 177.483 176.600 -0.078 0.000 0.996 42 E CA 1.051 57.374 56.400 -0.129 0.000 0.840 42 E CB 0.152 29.841 29.700 -0.017 0.000 0.772 42 E HN 0.520 nan 8.360 nan 0.000 0.491 43 D N 0.694 121.063 120.400 -0.051 0.000 2.325 43 D HA 0.017 4.657 4.640 0.000 0.000 0.225 43 D C 0.226 176.499 176.300 -0.045 0.000 1.096 43 D CA 0.179 54.162 54.000 -0.029 0.000 0.844 43 D CB 0.337 41.140 40.800 0.005 0.000 0.925 43 D HN -0.099 nan 8.370 nan 0.000 0.513 44 S N 1.891 117.540 115.700 -0.086 0.000 2.564 44 S HA 0.125 4.596 4.470 0.000 0.000 0.278 44 S C -1.113 173.445 174.600 -0.069 0.000 1.333 44 S CA -1.153 56.995 58.200 -0.086 0.000 1.048 44 S CB 1.305 64.425 63.200 -0.134 0.000 0.900 44 S HN -0.039 nan 8.310 nan 0.000 0.505 45 P HA 0.034 nan 4.420 nan 0.000 0.223 45 P C 0.140 177.407 177.300 -0.053 0.000 1.151 45 P CA 0.604 63.677 63.100 -0.046 0.000 0.787 45 P CB -0.110 31.567 31.700 -0.039 0.000 0.788 46 I N 2.550 123.080 120.570 -0.068 0.000 2.517 46 I HA 0.081 4.251 4.170 0.000 0.000 0.285 46 I C -1.999 174.073 176.117 -0.075 0.000 1.106 46 I CA -2.150 59.107 61.300 -0.072 0.000 1.402 46 I CB -0.056 37.893 38.000 -0.086 0.000 1.399 46 I HN -0.200 nan 8.210 nan 0.000 0.535 47 P HA -0.004 nan 4.420 nan 0.000 0.261 47 P C -1.246 176.015 177.300 -0.065 0.000 1.183 47 P CA 0.183 63.251 63.100 -0.053 0.000 0.761 47 P CB 0.170 31.846 31.700 -0.039 0.000 0.785 48 N N -0.133 118.525 118.700 -0.070 0.000 2.591 48 N HA 0.469 5.210 4.740 0.000 0.000 0.263 48 N C -1.570 173.904 175.510 -0.061 0.000 1.308 48 N CA -0.796 52.203 53.050 -0.085 0.000 0.837 48 N CB 1.054 39.452 38.487 -0.147 0.000 1.548 48 N HN -0.042 nan 8.380 nan 0.000 0.493 49 T N 1.676 116.204 114.554 -0.044 0.000 2.770 49 T HA 0.373 4.723 4.350 0.000 0.000 0.297 49 T C -0.279 174.423 174.700 0.004 0.000 0.997 49 T CA -0.505 61.587 62.100 -0.012 0.000 0.949 49 T CB -0.108 68.764 68.868 0.006 0.000 0.941 49 T HN 0.670 nan 8.240 nan 0.000 0.457 50 N N 2.459 121.165 118.700 0.009 0.000 2.708 50 N HA -0.243 4.497 4.740 0.000 0.000 0.249 50 N C 1.131 176.656 175.510 0.025 0.000 1.097 50 N CA 1.541 54.625 53.050 0.056 0.000 0.710 50 N CB -1.299 37.262 38.487 0.122 0.000 1.032 50 N HN 1.241 nan 8.380 nan 0.000 0.551 51 G N -1.458 107.218 108.800 -0.207 0.000 2.195 51 G HA2 -0.277 3.684 3.960 0.000 0.000 0.224 51 G HA3 -0.277 3.684 3.960 0.000 0.000 0.224 51 G C -0.005 174.491 174.900 -0.673 0.000 0.990 51 G CA 0.180 44.835 45.100 -0.743 0.000 0.639 51 G HN 0.426 nan 8.290 nan 0.000 0.514 52 I N 2.408 122.870 120.570 -0.180 0.000 2.354 52 I HA 0.405 4.576 4.170 0.000 0.000 0.292 52 I C 1.056 177.124 176.117 -0.082 0.000 0.989 52 I CA -1.179 60.096 61.300 -0.043 0.000 1.188 52 I CB 1.330 39.396 38.000 0.110 0.000 1.342 52 I HN 0.271 nan 8.210 nan 0.000 0.457 53 R N 4.421 124.865 120.500 -0.095 0.000 2.537 53 R HA 0.175 4.516 4.340 0.000 0.000 0.280 53 R C -0.025 176.241 176.300 -0.057 0.000 1.058 53 R CA -0.454 55.593 56.100 -0.087 0.000 1.057 53 R CB 0.346 30.592 30.300 -0.090 0.000 0.973 53 R HN 0.515 nan 8.270 nan 0.000 0.438 54 N N 2.111 120.781 118.700 -0.050 0.000 2.244 54 N HA -0.167 4.573 4.740 0.000 0.000 0.183 54 N C 0.882 176.373 175.510 -0.032 0.000 1.016 54 N CA 1.698 54.727 53.050 -0.034 0.000 0.866 54 N CB -0.265 38.204 38.487 -0.029 0.000 0.980 54 N HN 0.745 nan 8.380 nan 0.000 0.430 55 D N 0.691 121.068 120.400 -0.039 0.000 2.097 55 D HA -0.090 4.550 4.640 0.000 0.000 0.195 55 D C 1.910 178.180 176.300 -0.051 0.000 0.989 55 D CA 0.756 54.731 54.000 -0.041 0.000 0.827 55 D CB -0.788 39.989 40.800 -0.040 0.000 0.966 55 D HN 0.036 nan 8.370 nan 0.000 0.456 56 V N 0.870 120.750 119.914 -0.056 0.000 2.295 56 V HA -0.203 3.917 4.120 0.000 0.000 0.246 56 V C 2.865 178.932 176.094 -0.046 0.000 1.049 56 V CA 1.208 63.469 62.300 -0.065 0.000 1.024 56 V CB -0.684 31.094 31.823 -0.075 0.000 0.648 56 V HN 0.190 nan 8.190 nan 0.000 0.447 57 L N -0.318 120.884 121.223 -0.035 0.000 1.990 57 L HA -0.213 4.127 4.340 0.000 0.000 0.213 57 L C 2.832 179.699 176.870 -0.006 0.000 1.072 57 L CA 1.662 56.491 54.840 -0.019 0.000 0.755 57 L CB -0.611 41.441 42.059 -0.012 0.000 0.889 57 L HN 0.340 nan 8.230 nan 0.000 0.432 58 E N -0.183 120.014 120.200 -0.006 0.000 2.072 58 E HA -0.170 4.180 4.350 0.000 0.000 0.191 58 E C 2.251 178.869 176.600 0.030 0.000 0.985 58 E CA 1.317 57.723 56.400 0.010 0.000 0.801 58 E CB -0.246 29.457 29.700 0.004 0.000 0.750 58 E HN 0.482 nan 8.360 nan 0.000 0.452 59 A N 1.166 123.992 122.820 0.010 0.000 1.902 59 A HA -0.121 4.199 4.320 0.000 0.000 0.217 59 A C 2.375 180.068 177.584 0.182 0.000 1.181 59 A CA 1.023 53.088 52.037 0.046 0.000 0.623 59 A CB -0.641 18.276 19.000 -0.138 0.000 0.818 59 A HN 0.174 nan 8.150 nan 0.000 0.443 60 L N -1.033 120.241 121.223 0.085 0.000 2.093 60 L HA -0.160 4.181 4.340 0.000 0.000 0.208 60 L C 2.534 179.431 176.870 0.044 0.000 1.085 60 L CA 1.537 56.408 54.840 0.052 0.000 0.755 60 L CB -0.419 41.619 42.059 -0.036 0.000 0.904 60 L HN 0.343 nan 8.230 nan 0.000 0.435 61 K N -0.392 120.033 120.400 0.041 0.000 2.097 61 K HA -0.156 4.165 4.320 0.000 0.000 0.205 61 K C 1.231 177.863 176.600 0.054 0.000 1.050 61 K CA 0.573 56.883 56.287 0.039 0.000 0.938 61 K CB -0.066 32.451 32.500 0.029 0.000 0.718 61 K HN 0.078 nan 8.250 nan 0.000 0.442 65 I N 3.298 123.923 120.570 0.093 0.000 2.919 65 I HA -0.059 4.112 4.170 0.000 0.000 0.299 65 I C -1.495 174.713 176.117 0.151 0.000 1.221 65 I CA -0.816 60.573 61.300 0.148 0.000 1.424 65 I CB 0.945 38.971 38.000 0.042 0.000 1.358 65 I HN 0.171 nan 8.210 nan 0.000 0.551 66 P HA 0.109 nan 4.420 nan 0.000 0.232 66 P C -0.084 177.306 177.300 0.150 0.000 1.170 66 P CA 0.395 63.590 63.100 0.158 0.000 0.824 66 P CB 0.609 32.414 31.700 0.176 0.000 0.896 67 V N -0.137 119.885 119.914 0.180 0.000 3.077 67 V HA 0.609 4.729 4.120 0.000 0.000 0.299 67 V C -2.266 173.972 176.094 0.240 0.000 1.276 67 V CA -1.039 61.371 62.300 0.183 0.000 0.993 67 V CB 2.452 34.335 31.823 0.101 0.000 1.076 67 V HN -0.146 nan 8.190 nan 0.000 0.434 68 L N 5.432 126.827 121.223 0.287 0.000 2.439 68 L HA 0.694 5.034 4.340 0.000 0.000 0.270 68 L C -0.532 176.608 176.870 0.450 0.000 0.972 68 L CA -0.241 54.804 54.840 0.341 0.000 0.836 68 L CB 1.719 43.953 42.059 0.291 0.000 1.255 68 L HN 0.842 nan 8.230 nan 0.000 0.404 69 R N 3.753 124.448 120.500 0.325 0.000 2.368 69 R HA 0.592 4.933 4.340 0.000 0.000 0.302 69 R C -1.903 174.517 176.300 0.200 0.000 1.002 69 R CA -0.397 55.748 56.100 0.075 0.000 0.929 69 R CB 1.006 31.141 30.300 -0.276 0.000 1.073 69 R HN 0.775 nan 8.270 nan 0.000 0.464 70 W N 6.639 127.753 121.300 -0.310 0.000 3.275 70 W HA 0.314 4.975 4.660 0.000 0.000 0.306 70 W C -2.510 173.747 176.519 -0.438 0.000 1.259 70 W CA -1.580 55.529 57.345 -0.392 0.000 1.194 70 W CB 1.750 30.681 29.460 -0.882 0.000 1.375 70 W HN 0.420 nan 8.180 nan 0.000 0.564 71 P HA 0.327 nan 4.420 nan 0.000 0.262 71 P C 0.340 177.387 177.300 -0.423 0.000 1.304 71 P CA 1.216 63.397 63.100 -1.532 0.000 0.859 71 P CB 1.055 31.713 31.700 -1.737 0.000 1.310 72 G N -1.199 107.521 108.800 -0.134 0.000 2.320 72 G HA2 0.244 4.205 3.960 0.000 0.000 0.274 72 G HA3 0.244 4.205 3.960 0.000 0.000 0.274 72 G C 0.026 174.998 174.900 0.119 0.000 1.324 72 G CA -0.342 44.910 45.100 0.254 0.000 0.957 72 G HN 0.184 nan 8.290 nan 0.000 0.481 73 G N -1.076 107.867 108.800 0.239 0.000 2.964 73 G HA2 0.310 4.270 3.960 0.000 0.000 0.191 73 G HA3 0.310 4.270 3.960 0.000 0.000 0.191 73 G C 1.784 176.705 174.900 0.035 0.000 1.978 73 G CA 1.487 46.620 45.100 0.056 0.000 0.861 73 G HN 1.288 nan 8.290 nan 0.000 0.584 74 c N -0.112 118.530 118.600 0.071 0.000 2.391 74 c HA -0.129 4.441 4.570 0.000 0.000 0.276 74 c C 2.512 176.625 174.090 0.038 0.000 1.217 74 c CA 1.083 57.432 56.329 0.033 0.000 1.766 74 c CB -1.367 41.186 42.510 0.071 0.000 2.046 74 c HN 0.451 nan 8.230 nan 0.000 0.475 75 F N 2.178 122.081 119.950 -0.078 0.000 2.161 75 F HA -0.131 4.397 4.527 0.000 0.000 0.300 75 F C 2.294 177.993 175.800 -0.169 0.000 1.089 75 F CA 1.385 59.310 58.000 -0.125 0.000 1.282 75 F CB -0.410 38.489 39.000 -0.168 0.000 1.010 75 F HN 0.174 nan 8.300 nan 0.000 0.485 76 A N -0.352 122.406 122.820 -0.103 0.000 1.933 76 A HA -0.223 4.097 4.320 0.000 0.000 0.218 76 A C 1.556 179.023 177.584 -0.196 0.000 1.175 76 A CA 2.069 53.991 52.037 -0.192 0.000 0.628 76 A CB -0.930 17.970 19.000 -0.167 0.000 0.814 76 A HN 0.460 nan 8.150 nan 0.000 0.444 77 D N -1.036 119.253 120.400 -0.185 0.000 2.325 77 D HA 0.166 4.807 4.640 0.000 0.000 0.225 77 D C 1.205 177.376 176.300 -0.216 0.000 1.096 77 D CA 0.318 54.214 54.000 -0.173 0.000 0.844 77 D CB 0.281 40.996 40.800 -0.141 0.000 0.925 77 D HN 0.641 nan 8.370 nan 0.000 0.513 78 E N -0.844 119.166 120.200 -0.317 0.000 2.465 78 E HA 0.022 4.372 4.350 0.000 0.000 0.209 78 E C -0.132 176.106 176.600 -0.604 0.000 0.951 78 E CA -0.299 55.880 56.400 -0.368 0.000 0.997 78 E CB 0.503 30.028 29.700 -0.293 0.000 1.025 78 E HN 0.214 nan 8.360 nan 0.000 0.500 79 Y N 2.280 122.055 120.300 -0.874 0.000 2.425 79 Y HA 0.037 4.588 4.550 0.000 0.000 0.331 79 Y C -0.298 175.100 175.900 -0.837 0.000 1.157 79 Y CA -0.378 57.170 58.100 -0.920 0.000 1.372 79 Y CB 0.359 38.302 38.460 -0.862 0.000 1.253 79 Y HN 0.007 nan 8.280 nan 0.000 0.536 80 H N 8.033 126.645 119.070 -0.763 0.000 2.718 80 H HA 0.000 4.557 4.556 0.000 0.000 0.295 80 H C 0.692 175.292 175.328 -1.212 0.000 1.051 80 H CA -0.519 55.071 56.048 -0.763 0.000 1.260 80 H CB 0.192 29.673 29.762 -0.469 0.000 1.403 80 H HN 1.005 nan 8.280 nan 0.000 0.488 81 W N 4.083 124.573 121.300 -1.351 0.000 2.364 81 W HA -0.112 4.549 4.660 0.001 0.000 0.281 81 W C 0.413 176.435 176.519 -0.828 0.000 1.219 81 W CA 0.297 56.725 57.345 -1.528 0.000 1.220 81 W CB -0.362 27.712 29.460 -2.311 0.000 1.127 81 W HN 0.323 nan 8.180 nan 0.000 0.556 82 K N 0.674 120.183 120.400 -1.485 0.000 2.209 82 K HA -0.143 4.178 4.320 0.000 0.000 0.204 82 K C 1.347 177.652 176.600 -0.491 0.000 1.048 82 K CA 1.687 57.290 56.287 -1.141 0.000 0.940 82 K CB -0.267 31.665 32.500 -0.947 0.000 0.729 82 K HN -0.038 nan 8.250 nan 0.000 0.451 83 D N 0.027 120.179 120.400 -0.414 0.000 2.309 83 D HA -0.087 4.553 4.640 0.000 0.000 0.212 83 D C 1.467 177.740 176.300 -0.046 0.000 0.968 83 D CA 0.934 54.830 54.000 -0.173 0.000 0.882 83 D CB -0.047 40.676 40.800 -0.128 0.000 0.918 83 D HN 0.350 nan 8.370 nan 0.000 0.503 84 G N 0.163 108.932 108.800 -0.053 0.000 3.502 84 G HA2 0.328 4.288 3.960 0.000 0.000 0.267 84 G HA3 0.328 4.288 3.960 0.000 0.000 0.267 84 G C 0.406 175.353 174.900 0.078 0.000 1.090 84 G CA -0.002 45.181 45.100 0.138 0.000 0.795 84 G HN 0.207 nan 8.290 nan 0.000 0.535 85 V N -3.470 116.404 119.914 -0.066 0.000 3.113 85 V HA 1.017 5.138 4.120 0.000 0.000 0.316 85 V C 0.427 176.453 176.094 -0.114 0.000 1.125 85 V CA -0.317 61.909 62.300 -0.123 0.000 1.026 85 V CB 1.233 32.861 31.823 -0.324 0.000 1.080 85 V HN 1.384 nan 8.190 nan 0.000 0.444 86 G N 1.621 110.348 108.800 -0.122 0.000 2.655 86 G HA2 0.001 3.961 3.960 0.000 0.000 0.680 86 G HA3 0.001 3.961 3.960 0.000 0.000 0.680 86 G C -3.097 171.807 174.900 0.006 0.000 1.302 86 G CA -0.465 44.648 45.100 0.023 0.000 0.872 86 G HN 0.968 nan 8.290 nan 0.000 0.540 87 P HA 0.097 nan 4.420 nan 0.000 0.255 87 P C 1.122 178.426 177.300 0.005 0.000 1.161 87 P CA 0.316 63.432 63.100 0.026 0.000 0.768 87 P CB 0.484 32.214 31.700 0.050 0.000 0.746 88 R N 4.877 125.355 120.500 -0.037 0.000 2.083 88 R HA -0.200 4.140 4.340 0.000 0.000 0.237 88 R C 1.775 177.996 176.300 -0.130 0.000 1.137 88 R CA 1.710 57.742 56.100 -0.113 0.000 0.951 88 R CB -0.136 30.054 30.300 -0.183 0.000 0.851 88 R HN 0.488 nan 8.270 nan 0.000 0.434 89 E N 0.614 120.769 120.200 -0.075 0.000 2.418 89 E HA -0.155 4.195 4.350 0.000 0.000 0.197 89 E C 0.493 177.153 176.600 0.100 0.000 1.026 89 E CA 1.065 57.486 56.400 0.035 0.000 0.862 89 E CB 0.058 29.790 29.700 0.053 0.000 0.799 89 E HN 0.355 nan 8.360 nan 0.000 0.518 90 K N 0.883 121.326 120.400 0.071 0.000 2.498 90 K HA 0.228 4.548 4.320 0.000 0.000 0.207 90 K C 0.260 176.910 176.600 0.084 0.000 1.033 90 K CA -0.295 56.038 56.287 0.077 0.000 1.138 90 K CB 0.666 33.203 32.500 0.061 0.000 0.860 90 K HN -0.045 nan 8.250 nan 0.000 0.490 91 R N 1.356 121.921 120.500 0.109 0.000 2.615 91 R HA 0.170 4.511 4.340 0.000 0.000 0.270 91 R C 0.045 176.410 176.300 0.108 0.000 1.081 91 R CA -0.277 55.891 56.100 0.112 0.000 1.154 91 R CB 0.619 31.008 30.300 0.147 0.000 1.063 91 R HN -0.031 nan 8.270 nan 0.000 0.519 92 K N 1.861 122.310 120.400 0.081 0.000 2.485 92 K HA -0.013 4.308 4.320 0.000 0.000 0.277 92 K C 0.339 176.991 176.600 0.086 0.000 0.990 92 K CA 0.622 56.948 56.287 0.065 0.000 0.994 92 K CB 0.626 33.147 32.500 0.035 0.000 0.906 92 K HN 0.429 nan 8.250 nan 0.000 0.488 96 N N 2.507 121.253 118.700 0.077 0.000 2.448 96 N HA 0.051 4.791 4.740 0.000 0.000 0.250 96 N C 1.414 177.006 175.510 0.138 0.000 1.136 96 N CA 0.946 54.059 53.050 0.105 0.000 0.953 96 N CB 1.756 40.303 38.487 0.099 0.000 1.251 96 N HN 0.860 nan 8.380 nan 0.000 0.502 97 T N 2.728 117.374 114.554 0.152 0.000 2.778 97 T HA -0.151 4.199 4.350 0.000 0.000 0.269 97 T C 1.042 175.837 174.700 0.159 0.000 1.050 97 T CA 1.347 63.528 62.100 0.135 0.000 1.137 97 T CB -0.172 68.763 68.868 0.111 0.000 0.860 97 T HN 0.558 nan 8.240 nan 0.000 0.468 98 H N -1.462 117.662 119.070 0.090 0.000 1.744 98 H HA -0.018 4.538 4.556 0.000 0.000 0.315 98 H C 1.093 176.548 175.328 0.212 0.000 2.019 98 H CA 0.429 56.554 56.048 0.128 0.000 1.332 98 H CB -0.222 29.612 29.762 0.120 0.000 1.669 98 H HN 0.459 nan 8.280 nan 0.000 0.477 99 W N 1.132 122.513 121.300 0.135 0.000 3.345 99 W HA 0.049 4.709 4.660 0.001 0.000 0.282 99 W C 1.153 177.670 176.519 -0.005 0.000 1.302 99 W CA 0.351 57.705 57.345 0.015 0.000 1.724 99 W CB 0.050 29.511 29.460 0.002 0.000 1.104 99 W HN 0.587 nan 8.180 nan 0.000 0.694 100 G N 0.375 109.230 108.800 0.092 0.000 2.494 100 G HA2 -0.021 3.940 3.960 0.000 0.000 0.216 100 G HA3 -0.021 3.940 3.960 0.000 0.000 0.216 100 G C 1.376 176.286 174.900 0.018 0.000 1.140 100 G CA 0.462 45.558 45.100 -0.007 0.000 0.801 100 G HN 0.367 nan 8.290 nan 0.000 0.536 101 G N -0.130 108.706 108.800 0.059 0.000 2.380 101 G HA2 -0.255 3.705 3.960 0.000 0.000 0.298 101 G HA3 -0.255 3.705 3.960 0.000 0.000 0.298 101 G C 0.424 175.427 174.900 0.171 0.000 0.989 101 G CA 0.475 45.642 45.100 0.112 0.000 0.836 101 G HN 0.794 nan 8.290 nan 0.000 0.511 102 V N 1.415 121.406 119.914 0.128 0.000 2.054 102 V HA 0.142 4.262 4.120 0.000 0.000 0.243 102 V C 1.421 177.544 176.094 0.048 0.000 1.480 102 V CA 0.148 62.504 62.300 0.093 0.000 1.440 102 V CB -0.168 31.714 31.823 0.098 0.000 1.489 102 V HN 0.445 nan 8.190 nan 0.000 0.502 103 I N 1.850 122.425 120.570 0.008 0.000 2.528 103 I HA 0.130 4.300 4.170 0.000 0.000 0.276 103 I C 0.895 176.929 176.117 -0.138 0.000 1.056 103 I CA -0.051 61.217 61.300 -0.053 0.000 1.858 103 I CB -0.299 37.655 38.000 -0.078 0.000 1.448 103 I HN 0.415 nan 8.210 nan 0.000 0.776 104 E N 3.371 123.537 120.200 -0.056 0.000 2.159 104 E HA -0.035 4.315 4.350 0.000 0.000 0.272 104 E C 0.903 177.479 176.600 -0.040 0.000 1.138 104 E CA -0.031 56.349 56.400 -0.034 0.000 0.915 104 E CB 0.312 30.100 29.700 0.147 0.000 1.028 104 E HN 0.453 nan 8.360 nan 0.000 0.423 105 N N 3.900 122.490 118.700 -0.182 0.000 2.280 105 N HA -0.025 4.715 4.740 0.000 0.000 0.192 105 N C -0.374 175.215 175.510 0.132 0.000 1.109 105 N CA -0.081 52.901 53.050 -0.114 0.000 0.855 105 N CB -0.042 38.190 38.487 -0.425 0.000 0.974 105 N HN 0.410 nan 8.380 nan 0.000 0.482 106 N N 0.305 119.167 118.700 0.269 0.000 2.714 106 N HA -0.226 4.514 4.740 0.000 0.000 0.250 106 N C 0.036 175.803 175.510 0.429 0.000 1.117 106 N CA 0.873 54.170 53.050 0.411 0.000 0.719 106 N CB -1.740 36.931 38.487 0.307 0.000 1.081 106 N HN 0.664 nan 8.380 nan 0.000 0.557 107 H N -1.561 117.665 119.070 0.259 0.000 2.457 107 H HA -0.023 4.533 4.556 0.000 0.000 0.294 107 H C 0.415 175.627 175.328 -0.193 0.000 1.064 107 H CA 0.459 56.579 56.048 0.121 0.000 1.330 107 H CB 0.154 30.084 29.762 0.279 0.000 1.395 107 H HN 0.171 nan 8.280 nan 0.000 0.541 108 F N 1.723 121.613 119.950 -0.101 0.000 2.313 108 F HA 0.386 4.913 4.527 0.000 0.000 0.369 108 F C 0.490 176.374 175.800 0.141 0.000 1.109 108 F CA -0.404 57.371 58.000 -0.375 0.000 1.132 108 F CB 0.443 39.080 39.000 -0.605 0.000 1.291 108 F HN -0.059 nan 8.300 nan 0.000 0.496 109 G N 2.570 111.253 108.800 -0.195 0.000 3.247 109 G HA2 0.187 4.147 3.960 0.000 0.000 0.226 109 G HA3 0.187 4.147 3.960 0.000 0.000 0.226 109 G C 0.503 175.377 174.900 -0.043 0.000 1.220 109 G CA -0.039 45.171 45.100 0.183 0.000 0.875 109 G HN 0.337 nan 8.290 nan 0.000 0.606 110 T N 0.152 114.889 114.554 0.305 0.000 2.684 110 T HA -0.128 4.223 4.350 0.000 0.000 0.267 110 T C 1.945 176.571 174.700 -0.122 0.000 1.036 110 T CA 1.814 64.052 62.100 0.230 0.000 1.148 110 T CB -0.475 68.695 68.868 0.503 0.000 0.863 110 T HN 0.449 nan 8.240 nan 0.000 0.436 111 H N 0.786 119.826 119.070 -0.050 0.000 2.353 111 H HA -0.054 4.502 4.556 0.000 0.000 0.300 111 H C 2.464 177.671 175.328 -0.201 0.000 1.090 111 H CA 1.521 57.568 56.048 -0.001 0.000 1.327 111 H CB 0.037 29.912 29.762 0.188 0.000 1.383 111 H HN 0.406 nan 8.280 nan 0.000 0.508 112 E N 0.574 120.598 120.200 -0.293 0.000 2.110 112 E HA -0.078 4.272 4.350 0.000 0.000 0.193 112 E C 0.792 176.956 176.600 -0.726 0.000 0.988 112 E CA 0.256 56.324 56.400 -0.553 0.000 0.804 112 E CB -0.253 28.828 29.700 -1.033 0.000 0.745 112 E HN 0.192 nan 8.360 nan 0.000 0.458 117 C N 0.962 120.038 119.300 -0.373 0.000 2.440 117 C HA -0.023 4.437 4.460 0.000 0.000 0.278 117 C C 2.354 177.256 174.990 -0.147 0.000 1.295 117 C CA 1.357 60.189 59.018 -0.310 0.000 1.738 117 C CB -0.685 26.767 27.740 -0.480 0.000 1.987 117 C HN 0.588 nan 8.230 nan 0.000 0.492 118 E N 0.899 121.029 120.200 -0.118 0.000 2.051 118 E HA -0.188 4.162 4.350 0.000 0.000 0.192 118 E C 2.034 178.627 176.600 -0.013 0.000 0.991 118 E CA 1.139 57.523 56.400 -0.028 0.000 0.799 118 E CB -0.249 29.466 29.700 0.025 0.000 0.748 118 E HN 0.625 nan 8.360 nan 0.000 0.449 119 L N 0.594 121.808 121.223 -0.016 0.000 2.083 119 L HA -0.180 4.160 4.340 0.000 0.000 0.209 119 L C 2.415 179.281 176.870 -0.006 0.000 1.083 119 L CA 0.831 55.670 54.840 -0.000 0.000 0.752 119 L CB -0.297 41.767 42.059 0.009 0.000 0.899 119 L HN 0.159 nan 8.230 nan 0.000 0.433 120 L N -0.536 120.673 121.223 -0.023 0.000 2.240 120 L HA 0.051 4.392 4.340 0.000 0.000 0.211 120 L C 1.504 178.373 176.870 -0.001 0.000 1.106 120 L CA 0.706 55.537 54.840 -0.015 0.000 0.793 120 L CB -0.525 41.516 42.059 -0.030 0.000 0.927 120 L HN 0.510 nan 8.230 nan 0.000 0.446 121 G N 0.189 108.986 108.800 -0.004 0.000 2.160 121 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 121 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 121 G C 0.206 175.119 174.900 0.022 0.000 1.022 121 G CA 0.146 45.253 45.100 0.011 0.000 0.741 121 G HN 0.473 nan 8.290 nan 0.000 0.508 122 C N -1.219 118.088 119.300 0.011 0.000 2.505 122 C HA 0.907 5.367 4.460 0.000 0.000 0.358 122 C C 0.439 175.455 174.990 0.044 0.000 1.226 122 C CA -1.568 57.475 59.018 0.043 0.000 1.900 122 C CB 1.937 29.709 27.740 0.055 0.000 2.306 122 C HN 0.413 nan 8.230 nan 0.000 0.512 123 E N 2.649 122.914 120.200 0.108 0.000 2.338 123 E HA 0.352 4.702 4.350 0.000 0.000 0.272 123 E C -2.304 174.405 176.600 0.180 0.000 1.029 123 E CA -1.245 55.250 56.400 0.158 0.000 0.872 123 E CB 0.888 30.765 29.700 0.295 0.000 1.015 123 E HN 0.575 nan 8.360 nan 0.000 0.417 124 P HA 0.079 nan 4.420 nan 0.000 0.279 124 P C -0.867 176.719 177.300 0.476 0.000 1.239 124 P CA -0.253 63.002 63.100 0.258 0.000 0.789 124 P CB 0.470 32.238 31.700 0.114 0.000 0.933 125 Y N 3.820 124.350 120.300 0.383 0.000 2.402 125 Y HA 0.457 5.007 4.550 0.001 0.000 0.325 125 Y C -1.144 174.783 175.900 0.044 0.000 1.009 125 Y CA -1.958 56.282 58.100 0.233 0.000 1.278 125 Y CB 0.382 38.951 38.460 0.182 0.000 1.105 125 Y HN 0.236 nan 8.280 nan 0.000 0.476 126 I N 4.494 125.078 120.570 0.023 0.000 2.353 126 I HA 0.303 4.473 4.170 0.000 0.000 0.293 126 I C 0.068 175.697 176.117 -0.812 0.000 0.992 126 I CA -0.484 60.470 61.300 -0.577 0.000 1.268 126 I CB 1.481 38.809 38.000 -1.121 0.000 1.387 126 I HN 0.473 nan 8.210 nan 0.000 0.478 127 S N 4.200 119.490 115.700 -0.683 0.000 2.422 127 S HA 0.493 4.964 4.470 0.000 0.000 0.308 127 S C 0.271 174.669 174.600 -0.337 0.000 1.097 127 S CA -0.639 57.266 58.200 -0.492 0.000 1.099 127 S CB 1.354 64.319 63.200 -0.391 0.000 0.976 127 S HN 0.794 nan 8.310 nan 0.000 0.471 128 G N 2.016 110.693 108.800 -0.204 0.000 2.477 128 G HA2 0.317 4.277 3.960 0.000 0.000 0.304 128 G HA3 0.317 4.277 3.960 0.000 0.000 0.304 128 G C -0.304 174.692 174.900 0.160 0.000 1.175 128 G CA -0.606 44.619 45.100 0.209 0.000 0.907 128 G HN 0.560 nan 8.290 nan 0.000 0.509 129 N N 0.927 119.757 118.700 0.217 0.000 2.437 129 N HA 0.183 4.923 4.740 0.000 0.000 0.243 129 N C 0.913 176.402 175.510 -0.034 0.000 1.041 129 N CA -0.460 52.614 53.050 0.041 0.000 0.940 129 N CB 1.575 40.048 38.487 -0.024 0.000 1.133 129 N HN 0.042 nan 8.380 nan 0.000 0.506 130 V N 3.193 122.986 119.914 -0.201 0.000 2.492 130 V HA 0.098 4.218 4.120 0.000 0.000 0.241 130 V C 2.249 178.259 176.094 -0.141 0.000 1.041 130 V CA 1.590 63.609 62.300 -0.469 0.000 1.057 130 V CB -0.822 30.713 31.823 -0.481 0.000 0.711 130 V HN 0.724 nan 8.190 nan 0.000 0.468 131 G N 0.658 109.413 108.800 -0.075 0.000 2.476 131 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 131 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 131 G C 1.489 176.417 174.900 0.045 0.000 1.164 131 G CA 1.688 46.783 45.100 -0.007 0.000 0.768 131 G HN 0.694 nan 8.290 nan 0.000 0.560 132 S N -0.995 114.725 115.700 0.035 0.000 2.780 132 S HA 0.536 5.006 4.470 0.000 0.000 0.248 132 S C 0.836 175.554 174.600 0.197 0.000 1.036 132 S CA 0.260 58.519 58.200 0.097 0.000 1.061 132 S CB 0.807 64.046 63.200 0.066 0.000 1.037 132 S HN 0.565 nan 8.310 nan 0.000 0.584 133 G N 1.384 110.299 108.800 0.192 0.000 2.552 133 G HA2 0.634 4.594 3.960 0.000 0.000 0.318 133 G HA3 0.634 4.594 3.960 0.000 0.000 0.318 133 G C -0.379 174.746 174.900 0.374 0.000 1.240 133 G CA -0.241 45.035 45.100 0.293 0.000 1.002 133 G HN 0.468 nan 8.290 nan 0.000 0.493 134 T N -3.302 111.458 114.554 0.344 0.000 2.940 134 T HA 0.434 4.785 4.350 0.000 0.000 0.288 134 T C 1.172 175.942 174.700 0.116 0.000 1.045 134 T CA -0.427 61.797 62.100 0.207 0.000 1.018 134 T CB 1.510 70.416 68.868 0.065 0.000 1.151 134 T HN 0.190 nan 8.240 nan 0.000 0.529 135 V N 1.107 120.799 119.914 -0.370 0.000 2.295 135 V HA -0.171 3.949 4.120 0.000 0.000 0.246 135 V C 3.017 179.016 176.094 -0.159 0.000 1.049 135 V CA 2.256 64.213 62.300 -0.571 0.000 1.024 135 V CB -0.987 30.388 31.823 -0.746 0.000 0.648 135 V HN 1.028 nan 8.190 nan 0.000 0.447 136 Q N 0.461 120.182 119.800 -0.132 0.000 2.061 136 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 136 Q C 1.525 177.613 176.000 0.146 0.000 0.984 136 Q CA 1.619 57.406 55.803 -0.027 0.000 0.846 136 Q CB -0.063 28.649 28.738 -0.045 0.000 0.902 136 Q HN 0.796 nan 8.270 nan 0.000 0.421 140 E N 0.257 120.637 120.200 0.299 0.000 2.204 140 E HA -0.085 4.265 4.350 0.000 0.000 0.194 140 E C 1.357 178.161 176.600 0.339 0.000 0.989 140 E CA 1.104 57.737 56.400 0.389 0.000 0.824 140 E CB -0.093 29.928 29.700 0.535 0.000 0.756 140 E HN 0.631 nan 8.360 nan 0.000 0.477 141 W N 1.144 122.360 121.300 -0.140 0.000 2.355 141 W HA -0.165 4.495 4.660 0.001 0.000 0.309 141 W C 1.967 178.336 176.519 -0.251 0.000 1.206 141 W CA 0.882 57.739 57.345 -0.813 0.000 1.284 141 W CB -0.682 28.315 29.460 -0.771 0.000 1.145 141 W HN -0.156 nan 8.180 nan 0.000 0.502 142 V N 0.507 120.392 119.914 -0.048 0.000 2.343 142 V HA -0.305 3.815 4.120 0.000 0.000 0.247 142 V C 2.287 178.454 176.094 0.122 0.000 1.051 142 V CA 2.390 64.575 62.300 -0.192 0.000 1.036 142 V CB -0.926 30.636 31.823 -0.435 0.000 0.654 142 V HN 0.193 nan 8.190 nan 0.000 0.451 143 E N -0.617 119.692 120.200 0.181 0.000 2.031 143 E HA -0.281 4.069 4.350 0.000 0.000 0.193 143 E C 2.221 178.909 176.600 0.148 0.000 0.994 143 E CA 1.690 58.118 56.400 0.047 0.000 0.800 143 E CB -0.314 29.385 29.700 -0.001 0.000 0.752 143 E HN 0.670 nan 8.360 nan 0.000 0.447 144 Y N 1.117 121.508 120.300 0.151 0.000 2.102 144 Y HA -0.275 4.276 4.550 0.001 0.000 0.280 144 Y C 2.009 178.058 175.900 0.248 0.000 1.178 144 Y CA 2.219 60.459 58.100 0.233 0.000 1.146 144 Y CB -0.114 38.465 38.460 0.198 0.000 0.968 144 Y HN 0.082 nan 8.280 nan 0.000 0.504 145 I N -1.038 119.796 120.570 0.440 0.000 2.333 145 I HA -0.202 3.968 4.170 0.000 0.000 0.246 145 I C 2.104 178.435 176.117 0.357 0.000 1.106 145 I CA 1.818 63.421 61.300 0.506 0.000 1.411 145 I CB -0.353 37.892 38.000 0.408 0.000 1.082 145 I HN 0.381 nan 8.210 nan 0.000 0.420 146 T N -2.955 111.746 114.554 0.244 0.000 2.975 146 T HA 0.136 4.486 4.350 0.000 0.000 0.257 146 T C 0.314 175.121 174.700 0.178 0.000 1.003 146 T CA -0.281 61.953 62.100 0.222 0.000 0.932 146 T CB -0.182 68.849 68.868 0.271 0.000 1.087 146 T HN -0.028 nan 8.240 nan 0.000 0.512 147 F N 4.741 124.606 119.950 -0.142 0.000 2.427 147 F HA 0.396 4.923 4.527 0.001 0.000 0.352 147 F C 0.677 176.385 175.800 -0.152 0.000 1.100 147 F CA -1.930 55.898 58.000 -0.287 0.000 1.191 147 F CB 1.187 39.823 39.000 -0.607 0.000 1.128 147 F HN 0.131 nan 8.300 nan 0.000 0.533 148 D N 2.114 122.102 120.400 -0.687 0.000 2.349 148 D HA 0.170 4.810 4.640 0.000 0.000 0.214 148 D C 0.987 176.802 176.300 -0.808 0.000 1.063 148 D CA 0.220 53.870 54.000 -0.584 0.000 0.847 148 D CB -0.328 40.295 40.800 -0.296 0.000 0.933 148 D HN 0.545 nan 8.370 nan 0.000 0.513 149 G N -0.197 107.582 108.800 -1.701 0.000 2.695 149 G HA2 0.414 4.374 3.960 0.000 0.000 0.213 149 G HA3 0.414 4.374 3.960 0.000 0.000 0.213 149 G C -0.657 173.978 174.900 -0.443 0.000 1.406 149 G CA -0.760 43.752 45.100 -0.980 0.000 1.049 149 G HN 0.088 nan 8.290 nan 0.000 0.573 150 E N -0.157 120.027 120.200 -0.027 0.000 2.151 150 E HA 0.507 4.857 4.350 0.000 0.000 0.275 150 E C -0.650 176.115 176.600 0.275 0.000 0.936 150 E CA -0.374 56.085 56.400 0.097 0.000 0.777 150 E CB 1.649 31.384 29.700 0.058 0.000 1.108 150 E HN 0.549 nan 8.360 nan 0.000 0.401 151 S N 1.932 117.779 115.700 0.245 0.000 2.587 151 S HA 0.486 4.956 4.470 0.000 0.000 0.269 151 S C -2.962 171.741 174.600 0.172 0.000 1.154 151 S CA -1.568 56.754 58.200 0.204 0.000 0.824 151 S CB 1.322 64.643 63.200 0.201 0.000 1.118 151 S HN 0.087 nan 8.310 nan 0.000 0.462 155 N N -0.236 118.544 118.700 0.134 0.000 2.149 155 N HA -0.181 4.560 4.740 0.000 0.000 0.188 155 N C 1.285 176.932 175.510 0.228 0.000 1.019 155 N CA 1.746 54.874 53.050 0.130 0.000 0.857 155 N CB -0.443 38.118 38.487 0.123 0.000 0.997 155 N HN 0.727 nan 8.380 nan 0.000 0.426 156 W N 2.802 124.159 121.300 0.095 0.000 2.355 156 W HA 0.008 4.669 4.660 0.000 0.000 0.309 156 W C 2.397 179.013 176.519 0.162 0.000 1.206 156 W CA 0.926 58.384 57.345 0.188 0.000 1.284 156 W CB -0.655 29.024 29.460 0.365 0.000 1.145 156 W HN 0.024 nan 8.180 nan 0.000 0.502 157 R N 0.388 120.865 120.500 -0.039 0.000 2.091 157 R HA -0.197 4.143 4.340 0.000 0.000 0.238 157 R C 2.387 178.673 176.300 -0.025 0.000 1.136 157 R CA 1.979 57.891 56.100 -0.313 0.000 0.959 157 R CB -0.415 29.432 30.300 -0.755 0.000 0.856 157 R HN 0.157 nan 8.270 nan 0.000 0.437 158 R N 0.154 120.637 120.500 -0.028 0.000 2.066 158 R HA -0.148 4.192 4.340 0.000 0.000 0.232 158 R C 2.344 178.674 176.300 0.050 0.000 1.131 158 R CA 1.627 57.718 56.100 -0.015 0.000 0.955 158 R CB -0.401 29.883 30.300 -0.026 0.000 0.851 158 R HN 0.422 nan 8.270 nan 0.000 0.432 159 E N 0.861 121.131 120.200 0.116 0.000 2.147 159 E HA -0.211 4.139 4.350 0.000 0.000 0.199 159 E C 0.949 177.623 176.600 0.123 0.000 1.005 159 E CA 1.303 57.795 56.400 0.152 0.000 0.810 159 E CB 0.053 29.920 29.700 0.279 0.000 0.736 159 E HN 0.248 nan 8.360 nan 0.000 0.460 160 N N -0.943 117.821 118.700 0.107 0.000 2.383 160 N HA 0.045 4.785 4.740 0.000 0.000 0.192 160 N C 0.604 176.092 175.510 -0.037 0.000 1.141 160 N CA 0.940 53.977 53.050 -0.021 0.000 0.851 160 N CB 1.159 39.543 38.487 -0.172 0.000 0.976 160 N HN 0.356 nan 8.380 nan 0.000 0.465 161 G N 0.807 109.638 108.800 0.052 0.000 2.163 161 G HA2 -0.245 3.715 3.960 0.000 0.000 0.213 161 G HA3 -0.245 3.715 3.960 0.000 0.000 0.213 161 G C 0.128 175.069 174.900 0.069 0.000 0.991 161 G CA -0.299 44.836 45.100 0.058 0.000 0.653 161 G HN 0.373 nan 8.290 nan 0.000 0.518 162 R N 0.668 121.198 120.500 0.049 0.000 2.310 162 R HA 0.668 5.008 4.340 0.000 0.000 0.316 162 R C 0.863 176.996 176.300 -0.278 0.000 1.004 162 R CA -0.143 55.839 56.100 -0.196 0.000 0.900 162 R CB 1.068 31.037 30.300 -0.551 0.000 1.152 162 R HN 0.157 nan 8.270 nan 0.000 0.513 163 E N 3.289 123.356 120.200 -0.221 0.000 2.016 163 E HA 0.013 4.363 4.350 0.000 0.000 0.190 163 E C -0.388 176.068 176.600 -0.239 0.000 0.985 163 E CA 1.487 57.778 56.400 -0.181 0.000 0.802 163 E CB 0.212 29.838 29.700 -0.123 0.000 0.762 163 E HN 0.527 nan 8.360 nan 0.000 0.448 164 K N 1.593 121.834 120.400 -0.265 0.000 2.168 164 K HA 0.197 4.517 4.320 0.000 0.000 0.258 164 K C -2.246 174.121 176.600 -0.388 0.000 1.010 164 K CA -1.750 54.377 56.287 -0.267 0.000 0.929 164 K CB 0.501 32.878 32.500 -0.205 0.000 0.998 164 K HN 0.195 nan 8.250 nan 0.000 0.479 165 P HA 0.010 nan 4.420 nan 0.000 0.272 165 P C -0.643 176.533 177.300 -0.207 0.000 1.240 165 P CA -0.140 62.816 63.100 -0.239 0.000 0.791 165 P CB 0.553 32.201 31.700 -0.086 0.000 0.978 166 W N 0.540 121.829 121.300 -0.019 0.000 2.415 166 W HA 0.310 4.970 4.660 0.000 0.000 0.355 166 W C 0.860 177.392 176.519 0.022 0.000 1.161 166 W CA -0.273 57.069 57.345 -0.004 0.000 1.315 166 W CB 0.724 30.183 29.460 -0.002 0.000 1.261 166 W HN 0.167 nan 8.180 nan 0.000 0.636 167 R N 1.637 122.302 120.500 0.276 0.000 2.457 167 R HA 0.637 4.978 4.340 0.000 0.000 0.284 167 R C -0.702 175.694 176.300 0.159 0.000 1.024 167 R CA -0.966 55.237 56.100 0.171 0.000 1.025 167 R CB 1.678 32.041 30.300 0.105 0.000 1.063 167 R HN 0.600 nan 8.270 nan 0.000 0.493 168 I N 0.857 121.504 120.570 0.129 0.000 2.722 168 I HA 0.200 4.370 4.170 0.000 0.000 0.292 168 I C 0.038 176.186 176.117 0.052 0.000 1.267 168 I CA -0.360 61.009 61.300 0.115 0.000 1.036 168 I CB 2.033 40.157 38.000 0.206 0.000 1.281 168 I HN 0.494 nan 8.210 nan 0.000 0.423 169 K N 4.544 124.892 120.400 -0.087 0.000 2.214 169 K HA 0.176 4.496 4.320 0.000 0.000 0.210 169 K C -0.610 175.888 176.600 -0.170 0.000 1.036 169 K CA 0.507 56.621 56.287 -0.288 0.000 0.958 169 K CB 0.005 32.020 32.500 -0.808 0.000 0.973 169 K HN 0.389 nan 8.250 nan 0.000 0.466 170 Y N 0.697 121.070 120.300 0.121 0.000 2.480 170 Y HA 0.040 4.591 4.550 0.000 0.000 0.341 170 Y C -0.136 175.910 175.900 0.243 0.000 1.031 170 Y CA -0.409 57.712 58.100 0.035 0.000 1.295 170 Y CB 0.249 38.507 38.460 -0.337 0.000 1.162 170 Y HN 0.201 nan 8.280 nan 0.000 0.523 171 W N 4.193 125.632 121.300 0.232 0.000 2.647 171 W HA 0.537 5.197 4.660 0.000 0.000 0.328 171 W C -0.607 176.099 176.519 0.313 0.000 1.018 171 W CA -1.332 56.157 57.345 0.241 0.000 1.245 171 W CB 2.053 31.585 29.460 0.120 0.000 1.356 171 W HN 0.674 nan 8.180 nan 0.000 0.443 172 G N 3.113 112.051 108.800 0.230 0.000 2.339 172 G HA2 0.418 4.378 3.960 0.000 0.000 0.287 172 G HA3 0.418 4.378 3.960 0.000 0.000 0.287 172 G C -0.962 174.092 174.900 0.256 0.000 1.163 172 G CA -0.431 44.848 45.100 0.299 0.000 0.872 172 G HN 0.246 nan 8.290 nan 0.000 0.464 173 V N 2.932 123.091 119.914 0.407 0.000 2.174 173 V HA 0.614 4.734 4.120 0.000 0.000 0.259 173 V C 0.993 177.263 176.094 0.294 0.000 1.261 173 V CA 0.486 63.029 62.300 0.406 0.000 1.137 173 V CB -0.721 31.419 31.823 0.528 0.000 1.290 173 V HN 1.490 nan 8.190 nan 0.000 0.486 174 G N 3.485 112.353 108.800 0.113 0.000 2.721 174 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 174 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 174 G C -0.833 174.013 174.900 -0.090 0.000 1.236 174 G CA -0.206 44.898 45.100 0.006 0.000 0.786 174 G HN 0.967 nan 8.290 nan 0.000 0.616 175 N N 0.141 118.721 118.700 -0.200 0.000 2.258 175 N HA 0.540 5.280 4.740 0.000 0.000 0.299 175 N C 0.437 175.657 175.510 -0.483 0.000 1.047 175 N CA -0.054 52.830 53.050 -0.276 0.000 0.814 175 N CB 1.149 39.519 38.487 -0.195 0.000 1.413 175 N HN 0.883 nan 8.380 nan 0.000 0.478 176 E N 0.808 120.543 120.200 -0.775 0.000 2.238 176 E HA -0.307 4.044 4.350 0.000 0.000 0.219 176 E C -0.273 175.503 176.600 -1.373 0.000 1.275 176 E CA 0.422 55.909 56.400 -1.521 0.000 0.714 176 E CB -1.411 27.688 29.700 -1.002 0.000 1.154 176 E HN 0.673 nan 8.360 nan 0.000 0.363 177 N N -0.037 117.978 118.700 -1.141 0.000 2.453 177 N HA -0.126 4.614 4.740 0.000 0.000 0.183 177 N C 1.346 176.634 175.510 -0.370 0.000 1.041 177 N CA 1.305 53.998 53.050 -0.594 0.000 0.900 177 N CB -0.073 38.141 38.487 -0.454 0.000 0.961 177 N HN 0.529 nan 8.380 nan 0.000 0.443 178 W N -0.075 121.018 121.300 -0.345 0.000 2.699 178 W HA 0.284 4.944 4.660 0.000 0.000 0.249 178 W C 0.830 177.281 176.519 -0.114 0.000 1.280 178 W CA 0.332 57.540 57.345 -0.230 0.000 1.345 178 W CB -0.594 28.502 29.460 -0.606 0.000 1.128 178 W HN -0.028 nan 8.180 nan 0.000 0.642 179 G N 0.904 109.650 108.800 -0.091 0.000 3.088 179 G HA2 -0.015 3.945 3.960 0.000 0.000 0.197 179 G HA3 -0.015 3.945 3.960 0.000 0.000 0.197 179 G C 0.914 175.763 174.900 -0.084 0.000 1.611 179 G CA 0.559 45.677 45.100 0.030 0.000 0.771 179 G HN 0.185 nan 8.290 nan 0.000 0.789 180 c N 1.080 119.607 118.600 -0.122 0.000 2.430 180 c HA 0.319 4.889 4.570 0.000 0.000 0.288 180 c C 2.370 176.392 174.090 -0.113 0.000 1.448 180 c CA 0.769 57.050 56.329 -0.080 0.000 1.784 180 c CB -1.241 41.244 42.510 -0.043 0.000 1.776 180 c HN 0.577 nan 8.230 nan 0.000 0.547 181 G N -0.568 108.108 108.800 -0.205 0.000 3.383 181 G HA2 0.448 4.408 3.960 0.000 0.000 0.251 181 G HA3 0.448 4.408 3.960 0.000 0.000 0.251 181 G C 1.080 175.929 174.900 -0.086 0.000 1.203 181 G CA 0.567 45.559 45.100 -0.181 0.000 0.852 181 G HN 1.476 nan 8.290 nan 0.000 0.531 182 G N -0.512 108.272 108.800 -0.026 0.000 2.273 182 G HA2 -0.180 3.780 3.960 0.000 0.000 0.162 182 G HA3 -0.180 3.780 3.960 0.000 0.000 0.162 182 G C 0.216 175.183 174.900 0.112 0.000 1.006 182 G CA -0.133 45.005 45.100 0.064 0.000 0.704 182 G HN 0.694 nan 8.290 nan 0.000 0.487 186 A N 1.404 124.209 122.820 -0.025 0.000 1.940 186 A HA -0.210 4.111 4.320 0.000 0.000 0.219 186 A C 1.437 178.808 177.584 -0.355 0.000 1.176 186 A CA 1.967 53.535 52.037 -0.783 0.000 0.631 186 A CB -0.292 18.210 19.000 -0.830 0.000 0.814 186 A HN 0.760 nan 8.150 nan 0.000 0.446 187 E N -1.622 118.518 120.200 -0.100 0.000 2.110 187 E HA -0.159 4.191 4.350 0.000 0.000 0.193 187 E C 1.782 178.418 176.600 0.059 0.000 0.988 187 E CA 1.397 57.779 56.400 -0.030 0.000 0.804 187 E CB -0.403 29.322 29.700 0.041 0.000 0.745 187 E HN 0.780 nan 8.360 nan 0.000 0.458 188 Y N -0.322 119.980 120.300 0.002 0.000 2.184 188 Y HA -0.216 4.334 4.550 0.001 0.000 0.290 188 Y C 2.129 178.068 175.900 0.065 0.000 1.129 188 Y CA 1.239 59.367 58.100 0.047 0.000 1.144 188 Y CB -0.699 37.817 38.460 0.093 0.000 0.995 188 Y HN 0.143 nan 8.280 nan 0.000 0.513 189 Y N 0.706 120.931 120.300 -0.126 0.000 2.207 189 Y HA -0.228 4.323 4.550 0.000 0.000 0.287 189 Y C 2.406 178.234 175.900 -0.120 0.000 1.156 189 Y CA 1.825 59.828 58.100 -0.162 0.000 1.182 189 Y CB -0.890 37.578 38.460 0.013 0.000 0.979 189 Y HN 0.152 nan 8.280 nan 0.000 0.521 190 A N 0.117 122.762 122.820 -0.292 0.000 1.940 190 A HA -0.203 4.117 4.320 0.000 0.000 0.219 190 A C 1.982 179.439 177.584 -0.213 0.000 1.176 190 A CA 1.995 53.863 52.037 -0.281 0.000 0.631 190 A CB -0.824 18.065 19.000 -0.186 0.000 0.814 190 A HN 0.550 nan 8.150 nan 0.000 0.446 191 D N 0.105 120.399 120.400 -0.176 0.000 2.097 191 D HA -0.112 4.528 4.640 0.000 0.000 0.195 191 D C 1.998 178.197 176.300 -0.169 0.000 0.989 191 D CA 1.106 55.025 54.000 -0.135 0.000 0.827 191 D CB -0.338 40.433 40.800 -0.048 0.000 0.966 191 D HN 0.456 nan 8.370 nan 0.000 0.456 192 L N -0.214 120.860 121.223 -0.249 0.000 2.056 192 L HA -0.191 4.149 4.340 0.000 0.000 0.207 192 L C 2.500 179.325 176.870 -0.075 0.000 1.078 192 L CA 0.918 55.688 54.840 -0.116 0.000 0.749 192 L CB -0.559 41.389 42.059 -0.186 0.000 0.901 192 L HN 0.070 nan 8.230 nan 0.000 0.433 193 Y N 1.409 121.428 120.300 -0.469 0.000 2.097 193 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 193 Y C 2.795 178.597 175.900 -0.164 0.000 1.152 193 Y CA 1.668 59.530 58.100 -0.396 0.000 1.136 193 Y CB -0.253 37.817 38.460 -0.651 0.000 0.975 193 Y HN -0.028 nan 8.280 nan 0.000 0.498 194 R N -0.065 120.258 120.500 -0.294 0.000 2.105 194 R HA -0.237 4.103 4.340 0.000 0.000 0.239 194 R C 2.462 178.517 176.300 -0.409 0.000 1.135 194 R CA 1.885 57.720 56.100 -0.441 0.000 0.967 194 R CB -0.472 29.556 30.300 -0.453 0.000 0.861 194 R HN 0.545 nan 8.270 nan 0.000 0.442 195 Q N 0.169 119.831 119.800 -0.231 0.000 1.990 195 Q HA -0.151 4.190 4.340 0.000 0.000 0.200 195 Q C 1.810 177.776 176.000 -0.056 0.000 0.980 195 Q CA 1.496 57.222 55.803 -0.128 0.000 0.832 195 Q CB -0.105 28.588 28.738 -0.075 0.000 0.897 195 Q HN 0.237 nan 8.270 nan 0.000 0.427 196 F N 1.428 121.293 119.950 -0.141 0.000 2.069 196 F HA -0.295 4.232 4.527 0.000 0.000 0.298 196 F C 2.670 178.396 175.800 -0.124 0.000 1.113 196 F CA 1.846 59.809 58.000 -0.062 0.000 1.214 196 F CB -0.392 38.580 39.000 -0.048 0.000 0.978 196 F HN 0.347 nan 8.300 nan 0.000 0.474 197 Q N -0.189 119.512 119.800 -0.166 0.000 2.234 197 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 197 Q C 1.581 177.449 176.000 -0.220 0.000 0.980 197 Q CA 2.218 57.866 55.803 -0.259 0.000 0.869 197 Q CB -1.662 26.731 28.738 -0.575 0.000 0.912 197 Q HN 0.254 nan 8.270 nan 0.000 0.436 198 T N -0.008 114.374 114.554 -0.287 0.000 2.699 198 T HA -0.172 4.178 4.350 0.000 0.000 0.268 198 T C 0.469 174.851 174.700 -0.531 0.000 1.036 198 T CA 1.737 63.567 62.100 -0.450 0.000 1.147 198 T CB -0.353 68.118 68.868 -0.661 0.000 0.862 198 T HN 0.492 nan 8.240 nan 0.000 0.446 199 Y N 0.566 120.780 120.300 -0.144 0.000 2.493 199 Y HA 0.395 4.945 4.550 0.000 0.000 0.275 199 Y C 0.404 176.225 175.900 -0.132 0.000 1.183 199 Y CA -0.361 57.663 58.100 -0.126 0.000 1.258 199 Y CB -0.299 38.092 38.460 -0.115 0.000 1.108 199 Y HN 0.110 nan 8.280 nan 0.000 0.521 200 L N 2.567 123.734 121.223 -0.093 0.000 2.282 200 L HA 0.348 4.689 4.340 0.000 0.000 0.287 200 L C -0.068 176.660 176.870 -0.236 0.000 1.075 200 L CA -0.506 54.217 54.840 -0.194 0.000 0.839 200 L CB 0.206 42.095 42.059 -0.284 0.000 1.219 200 L HN 0.000 nan 8.230 nan 0.000 0.434 201 R N 1.818 122.145 120.500 -0.289 0.000 2.500 201 R HA 0.304 4.644 4.340 0.000 0.000 0.277 201 R C -0.381 175.651 176.300 -0.447 0.000 1.026 201 R CA -0.881 54.942 56.100 -0.460 0.000 1.058 201 R CB 0.603 30.385 30.300 -0.864 0.000 1.078 201 R HN 0.366 nan 8.270 nan 0.000 0.509 202 N N 2.054 120.537 118.700 -0.362 0.000 2.415 202 N HA 0.126 4.866 4.740 0.000 0.000 0.246 202 N C -0.966 174.403 175.510 -0.234 0.000 1.078 202 N CA 0.058 52.981 53.050 -0.211 0.000 0.942 202 N CB 0.175 38.596 38.487 -0.110 0.000 1.140 202 N HN 0.299 nan 8.380 nan 0.000 0.501 203 Y N 0.817 121.149 120.300 0.053 0.000 2.323 203 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 203 Y C 1.638 177.605 175.900 0.112 0.000 1.092 203 Y CA 0.182 58.361 58.100 0.130 0.000 1.150 203 Y CB 1.037 39.644 38.460 0.245 0.000 1.200 203 Y HN 0.721 nan 8.280 nan 0.000 0.472 204 G N 2.649 111.615 108.800 0.276 0.000 2.622 204 G HA2 -0.362 3.598 3.960 0.000 0.000 0.307 204 G HA3 -0.362 3.598 3.960 0.000 0.000 0.307 204 G C 0.634 175.590 174.900 0.094 0.000 1.226 204 G CA 0.697 45.888 45.100 0.151 0.000 0.997 204 G HN 0.630 nan 8.290 nan 0.000 0.551 205 D N 1.540 121.983 120.400 0.072 0.000 2.340 205 D HA 0.078 4.718 4.640 0.000 0.000 0.220 205 D C 1.059 177.390 176.300 0.052 0.000 1.039 205 D CA 0.156 54.187 54.000 0.050 0.000 0.866 205 D CB -0.165 40.657 40.800 0.036 0.000 0.913 205 D HN 0.283 nan 8.370 nan 0.000 0.523 206 N N 1.600 120.345 118.700 0.075 0.000 2.518 206 N HA -0.007 4.733 4.740 0.000 0.000 0.266 206 N C -0.590 174.942 175.510 0.038 0.000 1.196 206 N CA 0.317 53.408 53.050 0.069 0.000 0.947 206 N CB 0.476 39.030 38.487 0.111 0.000 1.098 206 N HN -0.270 nan 8.380 nan 0.000 0.450 207 K N 3.753 124.168 120.400 0.024 0.000 2.535 207 K HA 0.281 4.601 4.320 0.000 0.000 0.253 207 K C -0.703 175.908 176.600 0.019 0.000 0.953 207 K CA -0.505 55.792 56.287 0.016 0.000 0.863 207 K CB 1.308 33.822 32.500 0.024 0.000 1.111 207 K HN 0.500 nan 8.250 nan 0.000 0.431 208 L N 2.027 123.262 121.223 0.020 0.000 2.439 208 L HA 0.139 4.480 4.340 0.000 0.000 0.269 208 L C 0.288 177.230 176.870 0.120 0.000 1.179 208 L CA -0.239 54.634 54.840 0.055 0.000 0.828 208 L CB 0.099 42.163 42.059 0.009 0.000 1.106 208 L HN 0.571 nan 8.230 nan 0.000 0.467 209 H N 2.757 121.844 119.070 0.030 0.000 2.725 209 H HA 0.284 4.841 4.556 0.000 0.000 0.283 209 H C -0.818 174.630 175.328 0.199 0.000 1.110 209 H CA -0.611 55.485 56.048 0.079 0.000 1.289 209 H CB 0.469 30.178 29.762 -0.089 0.000 1.400 209 H HN 0.380 nan 8.280 nan 0.000 0.493 210 K N 4.918 125.403 120.400 0.142 0.000 2.276 210 K HA 0.323 4.643 4.320 0.000 0.000 0.283 210 K C -0.526 176.228 176.600 0.258 0.000 1.044 210 K CA -0.144 56.305 56.287 0.269 0.000 0.944 210 K CB 1.213 33.877 32.500 0.274 0.000 1.012 210 K HN 0.512 nan 8.250 nan 0.000 0.472 211 I N 2.530 123.301 120.570 0.336 0.000 2.418 211 I HA 0.286 4.456 4.170 0.000 0.000 0.287 211 I C -0.303 175.964 176.117 0.250 0.000 1.008 211 I CA -0.748 60.697 61.300 0.242 0.000 1.104 211 I CB 1.921 40.055 38.000 0.223 0.000 1.264 211 I HN 0.634 nan 8.210 nan 0.000 0.438 212 A N 4.871 127.714 122.820 0.038 0.000 2.304 212 A HA 0.339 4.660 4.320 0.000 0.000 0.301 212 A C -0.101 177.548 177.584 0.108 0.000 1.132 212 A CA -0.405 51.580 52.037 -0.086 0.000 0.819 212 A CB 0.933 19.548 19.000 -0.642 0.000 1.094 212 A HN 0.891 nan 8.150 nan 0.000 0.492 213 C N 3.180 122.595 119.300 0.191 0.000 2.648 213 C HA 0.507 4.967 4.460 0.000 0.000 0.406 213 C C 1.187 176.272 174.990 0.159 0.000 1.406 213 C CA 0.340 59.336 59.018 -0.036 0.000 1.610 213 C CB -1.706 25.767 27.740 -0.445 0.000 2.451 213 C HN 0.973 nan 8.230 nan 0.000 0.608 214 G N 4.280 113.104 108.800 0.039 0.000 2.606 214 G HA2 0.660 4.620 3.960 0.000 0.000 0.262 214 G HA3 0.660 4.620 3.960 0.000 0.000 0.262 214 G C -0.170 174.573 174.900 -0.262 0.000 1.394 214 G CA 0.044 45.204 45.100 0.100 0.000 1.044 214 G HN 1.294 nan 8.290 nan 0.000 0.553 215 A N -0.428 122.197 122.820 -0.325 0.000 2.386 215 A HA 0.451 4.771 4.320 0.000 0.000 0.248 215 A C 0.338 177.525 177.584 -0.662 0.000 1.082 215 A CA -0.313 51.357 52.037 -0.611 0.000 0.789 215 A CB 0.239 19.049 19.000 -0.316 0.000 1.025 215 A HN 0.579 nan 8.150 nan 0.000 0.490 216 N N 1.159 119.168 118.700 -1.153 0.000 2.422 216 N HA 0.361 5.101 4.740 0.000 0.000 0.264 216 N C 0.809 176.039 175.510 -0.468 0.000 1.063 216 N CA 1.112 53.587 53.050 -0.958 0.000 0.959 216 N CB -0.281 37.111 38.487 -1.825 0.000 1.087 216 N HN 0.789 nan 8.380 nan 0.000 0.483 217 T N 2.662 117.126 114.554 -0.149 0.000 13.879 217 T HA -0.315 4.035 4.350 0.000 0.000 0.418 217 T C 0.744 175.387 174.700 -0.096 0.000 1.442 217 T CA 2.077 64.171 62.100 -0.010 0.000 2.336 217 T CB -1.414 67.510 68.868 0.093 0.000 2.768 217 T HN 0.746 nan 8.240 nan 0.000 0.395 218 A N 1.478 124.168 122.820 -0.218 0.000 2.532 218 A HA 0.401 4.721 4.320 0.000 0.000 0.273 218 A C 0.489 177.584 177.584 -0.815 0.000 1.342 218 A CA 0.279 51.936 52.037 -0.633 0.000 0.929 218 A CB -0.183 18.615 19.000 -0.336 0.000 1.051 218 A HN 0.593 nan 8.150 nan 0.000 0.521 219 D N -0.083 120.061 120.400 -0.427 0.000 2.545 219 D HA 0.129 4.769 4.640 0.000 0.000 0.227 219 D C 0.394 176.677 176.300 -0.028 0.000 1.150 219 D CA -0.194 53.672 54.000 -0.223 0.000 1.046 219 D CB -0.264 40.403 40.800 -0.222 0.000 1.098 219 D HN 0.437 nan 8.370 nan 0.000 0.502 220 Y N 0.491 120.863 120.300 0.120 0.000 2.352 220 Y HA -0.127 4.424 4.550 0.000 0.000 0.292 220 Y C 2.186 178.196 175.900 0.183 0.000 1.136 220 Y CA 0.979 59.127 58.100 0.080 0.000 1.227 220 Y CB -0.768 37.658 38.460 -0.055 0.000 0.991 220 Y HN 0.540 nan 8.280 nan 0.000 0.545 221 H N -0.858 118.348 119.070 0.227 0.000 2.387 221 H HA -0.234 4.322 4.556 0.001 0.000 0.299 221 H C 2.197 177.643 175.328 0.197 0.000 1.090 221 H CA 2.058 58.214 56.048 0.180 0.000 1.332 221 H CB -0.531 29.313 29.762 0.136 0.000 1.386 221 H HN 0.443 nan 8.280 nan 0.000 0.516 222 W N 1.159 122.465 121.300 0.009 0.000 2.335 222 W HA -0.209 4.451 4.660 0.000 0.000 0.311 222 W C 1.680 178.179 176.519 -0.034 0.000 1.213 222 W CA 2.248 59.571 57.345 -0.035 0.000 1.274 222 W CB -0.685 28.773 29.460 -0.004 0.000 1.148 222 W HN 0.240 nan 8.180 nan 0.000 0.498 223 T N 0.475 115.230 114.554 0.335 0.000 2.720 223 T HA -0.290 4.060 4.350 0.000 0.000 0.268 223 T C 1.625 176.358 174.700 0.054 0.000 1.037 223 T CA 1.993 64.243 62.100 0.250 0.000 1.144 223 T CB -0.488 68.636 68.868 0.427 0.000 0.864 223 T HN 0.332 nan 8.240 nan 0.000 0.444 224 E N 0.433 120.653 120.200 0.034 0.000 2.051 224 E HA -0.137 4.213 4.350 0.000 0.000 0.192 224 E C 2.227 178.655 176.600 -0.287 0.000 0.991 224 E CA 1.146 57.504 56.400 -0.071 0.000 0.799 224 E CB -0.087 29.631 29.700 0.029 0.000 0.748 224 E HN 0.274 nan 8.360 nan 0.000 0.449 225 V N 1.667 121.371 119.914 -0.351 0.000 2.307 225 V HA -0.183 3.937 4.120 0.000 0.000 0.245 225 V C 1.835 177.723 176.094 -0.342 0.000 1.045 225 V CA 0.818 62.888 62.300 -0.382 0.000 1.024 225 V CB -0.374 31.156 31.823 -0.488 0.000 0.651 225 V HN 0.267 nan 8.190 nan 0.000 0.449 229 Q N -0.337 119.359 119.800 -0.173 0.000 2.297 229 Q HA 0.271 4.612 4.340 0.000 0.000 0.203 229 Q C 1.191 177.225 176.000 0.056 0.000 0.931 229 Q CA 1.379 57.149 55.803 -0.054 0.000 0.885 229 Q CB 1.284 29.976 28.738 -0.077 0.000 0.991 229 Q HN 0.350 nan 8.270 nan 0.000 0.498 230 A N -0.464 122.379 122.820 0.038 0.000 2.551 230 A HA 0.533 4.853 4.320 0.000 0.000 0.252 230 A C 1.812 179.490 177.584 0.157 0.000 1.199 230 A CA 0.650 52.820 52.037 0.223 0.000 0.972 230 A CB 0.117 19.215 19.000 0.164 0.000 1.153 230 A HN 0.164 nan 8.150 nan 0.000 0.559 231 A N 1.684 124.500 122.820 -0.007 0.000 1.917 231 A HA -0.079 4.241 4.320 0.000 0.000 0.219 231 A C 0.032 177.539 177.584 -0.128 0.000 1.182 231 A CA 2.228 54.234 52.037 -0.053 0.000 0.633 231 A CB -1.555 17.415 19.000 -0.050 0.000 0.819 231 A HN 0.420 nan 8.150 nan 0.000 0.448 232 P HA 0.046 nan 4.420 nan 0.000 0.226 232 P C -0.085 176.848 177.300 -0.612 0.000 1.153 232 P CA 0.667 63.427 63.100 -0.566 0.000 0.777 232 P CB -0.002 31.155 31.700 -0.904 0.000 0.794 236 G N 0.795 109.633 108.800 0.064 0.000 2.704 236 G HA2 0.514 4.474 3.960 0.000 0.000 0.293 236 G HA3 0.514 4.474 3.960 0.000 0.000 0.293 236 G C -2.346 172.589 174.900 0.059 0.000 1.421 236 G CA -0.618 44.539 45.100 0.096 0.000 0.870 236 G HN 0.066 nan 8.290 nan 0.000 0.492 237 L N 1.206 122.459 121.223 0.050 0.000 2.431 237 L HA 0.770 5.110 4.340 0.000 0.000 0.266 237 L C 0.485 177.372 176.870 0.028 0.000 0.978 237 L CA -0.505 54.357 54.840 0.036 0.000 0.822 237 L CB 2.074 44.155 42.059 0.036 0.000 1.310 237 L HN 0.838 nan 8.230 nan 0.000 0.409 238 S N 3.963 119.678 115.700 0.026 0.000 2.713 238 S HA 0.877 5.348 4.470 0.000 0.000 0.277 238 S C -0.745 173.817 174.600 -0.063 0.000 1.168 238 S CA -0.648 57.557 58.200 0.009 0.000 0.994 238 S CB 1.629 64.857 63.200 0.047 0.000 1.054 238 S HN 0.820 nan 8.310 nan 0.000 0.555 239 L N 0.055 121.264 121.223 -0.023 0.000 2.549 239 L HA 0.517 4.858 4.340 0.000 0.000 0.259 239 L C -1.770 175.220 176.870 0.200 0.000 0.934 239 L CA -0.205 54.587 54.840 -0.079 0.000 0.865 239 L CB 1.813 43.781 42.059 -0.152 0.000 1.352 239 L HN 0.992 nan 8.230 nan 0.000 0.410 240 H N 4.171 123.231 119.070 -0.018 0.000 2.547 240 H HA 0.548 5.104 4.556 0.000 0.000 0.342 240 H C -1.938 173.457 175.328 0.112 0.000 1.048 240 H CA -0.678 55.395 56.048 0.043 0.000 1.204 240 H CB 2.182 32.044 29.762 0.167 0.000 1.493 240 H HN 0.614 nan 8.280 nan 0.000 0.511 241 Y N 3.656 123.972 120.300 0.027 0.000 2.323 241 Y HA 0.227 4.778 4.550 0.000 0.000 0.322 241 Y C -2.067 173.845 175.900 0.020 0.000 1.133 241 Y CA -0.987 57.156 58.100 0.072 0.000 1.093 241 Y CB 0.528 39.050 38.460 0.103 0.000 1.203 241 Y HN 0.511 nan 8.280 nan 0.000 0.427 242 Y N 3.066 123.185 120.300 -0.302 0.000 2.361 242 Y HA 0.451 5.002 4.550 0.001 0.000 0.332 242 Y C 0.641 176.167 175.900 -0.623 0.000 1.101 242 Y CA -0.630 57.312 58.100 -0.263 0.000 1.137 242 Y CB 1.788 40.336 38.460 0.147 0.000 1.207 242 Y HN 0.509 nan 8.280 nan 0.000 0.463 243 T N 3.796 118.221 114.554 -0.214 0.000 2.739 243 T HA 0.373 4.723 4.350 0.000 0.000 0.298 243 T C -0.584 174.076 174.700 -0.067 0.000 0.929 243 T CA -0.396 61.612 62.100 -0.155 0.000 1.014 243 T CB -0.374 68.458 68.868 -0.059 0.000 0.914 243 T HN 0.312 nan 8.240 nan 0.000 0.509 244 V N 7.745 127.642 119.914 -0.028 0.000 2.349 244 V HA 0.229 4.350 4.120 0.000 0.000 0.284 244 V C -1.717 174.378 176.094 0.003 0.000 1.014 244 V CA -1.771 60.510 62.300 -0.032 0.000 0.826 244 V CB 1.443 33.252 31.823 -0.024 0.000 1.009 244 V HN 0.532 nan 8.190 nan 0.000 0.431 245 P HA -0.040 nan 4.420 nan 0.000 0.213 245 P C 0.984 178.299 177.300 0.026 0.000 1.170 245 P CA 1.331 64.451 63.100 0.034 0.000 0.898 245 P CB 0.273 32.001 31.700 0.047 0.000 0.787 246 G N -0.699 108.109 108.800 0.013 0.000 2.568 246 G HA2 0.444 4.404 3.960 0.000 0.000 0.293 246 G HA3 0.444 4.404 3.960 0.000 0.000 0.293 246 G C -2.543 172.360 174.900 0.005 0.000 1.347 246 G CA -1.389 43.716 45.100 0.009 0.000 1.039 246 G HN -0.023 nan 8.290 nan 0.000 0.523 247 P HA -0.082 nan 4.420 nan 0.000 0.270 247 P C 0.593 177.915 177.300 0.037 0.000 1.223 247 P CA -0.456 62.672 63.100 0.046 0.000 0.785 247 P CB 0.991 32.718 31.700 0.045 0.000 0.923 248 W N 2.922 124.161 121.300 -0.102 0.000 2.325 248 W HA -0.191 4.470 4.660 0.000 0.000 0.299 248 W C 1.557 178.001 176.519 -0.124 0.000 1.215 248 W CA 2.217 59.465 57.345 -0.160 0.000 1.244 248 W CB 0.005 29.361 29.460 -0.173 0.000 1.140 248 W HN 0.477 nan 8.180 nan 0.000 0.523 249 E N 0.451 120.681 120.200 0.050 0.000 2.358 249 E HA -0.127 4.223 4.350 0.000 0.000 0.195 249 E C 0.451 177.013 176.600 -0.062 0.000 1.010 249 E CA 0.800 57.204 56.400 0.007 0.000 0.856 249 E CB -0.284 29.456 29.700 0.066 0.000 0.795 249 E HN 0.135 nan 8.360 nan 0.000 0.504 250 K N 0.819 121.174 120.400 -0.074 0.000 2.896 250 K HA 0.206 4.526 4.320 0.000 0.000 0.228 250 K C -0.022 176.535 176.600 -0.073 0.000 1.151 250 K CA -0.219 56.030 56.287 -0.064 0.000 1.035 250 K CB 0.843 33.331 32.500 -0.019 0.000 1.263 250 K HN -0.192 nan 8.250 nan 0.000 0.574 251 K N 0.888 121.212 120.400 -0.126 0.000 2.288 251 K HA 0.078 4.398 4.320 0.000 0.000 0.201 251 K C 0.646 177.243 176.600 -0.004 0.000 1.048 251 K CA 0.655 56.876 56.287 -0.109 0.000 0.956 251 K CB 0.215 32.588 32.500 -0.212 0.000 0.746 251 K HN 0.764 nan 8.250 nan 0.000 0.461 252 G N 1.955 110.756 108.800 0.002 0.000 2.629 252 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 252 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 252 G C -3.207 171.687 174.900 -0.009 0.000 1.232 252 G CA -1.111 43.994 45.100 0.008 0.000 0.803 252 G HN -0.120 nan 8.290 nan 0.000 0.638 253 P HA 0.543 nan 4.420 nan 0.000 0.282 253 P C 0.830 177.915 177.300 -0.359 0.000 1.259 253 P CA 0.433 63.469 63.100 -0.106 0.000 0.826 253 P CB 1.583 33.260 31.700 -0.039 0.000 1.064 254 A N 1.865 124.438 122.820 -0.412 0.000 2.015 254 A HA 0.048 4.368 4.320 0.000 0.000 0.219 254 A C 1.078 178.555 177.584 -0.179 0.000 1.163 254 A CA 1.835 53.502 52.037 -0.617 0.000 0.646 254 A CB -1.115 17.719 19.000 -0.277 0.000 0.806 254 A HN 0.727 nan 8.150 nan 0.000 0.448 255 T N -6.828 107.669 114.554 -0.095 0.000 2.883 255 T HA 0.540 4.890 4.350 0.000 0.000 0.296 255 T C 0.598 175.201 174.700 -0.161 0.000 1.117 255 T CA 0.197 62.215 62.100 -0.138 0.000 1.006 255 T CB 1.297 69.953 68.868 -0.354 0.000 1.191 255 T HN 1.763 nan 8.240 nan 0.000 0.508 256 G N 1.105 109.690 108.800 -0.359 0.000 2.176 256 G HA2 -0.159 3.801 3.960 0.000 0.000 0.252 256 G HA3 -0.159 3.801 3.960 0.000 0.000 0.252 256 G C -0.157 174.608 174.900 -0.224 0.000 1.024 256 G CA 0.339 45.272 45.100 -0.279 0.000 0.755 256 G HN 1.296 nan 8.290 nan 0.000 0.507 257 F N 0.431 120.305 119.950 -0.127 0.000 2.380 257 F HA 0.835 5.362 4.527 0.000 0.000 0.321 257 F C 0.901 176.640 175.800 -0.102 0.000 1.103 257 F CA -0.897 57.035 58.000 -0.113 0.000 1.067 257 F CB 0.023 38.941 39.000 -0.138 0.000 1.265 257 F HN 0.292 nan 8.300 nan 0.000 0.517 258 T N -2.751 111.919 114.554 0.193 0.000 2.816 258 T HA 0.254 4.604 4.350 0.000 0.000 0.282 258 T C 1.250 176.023 174.700 0.123 0.000 0.993 258 T CA 0.085 62.237 62.100 0.088 0.000 0.994 258 T CB 0.959 69.881 68.868 0.089 0.000 1.025 258 T HN 0.902 nan 8.240 nan 0.000 0.529 259 T N -1.477 113.078 114.554 0.003 0.000 2.821 259 T HA -0.110 4.240 4.350 0.000 0.000 0.267 259 T C 1.321 176.084 174.700 0.104 0.000 1.046 259 T CA 1.224 63.272 62.100 -0.086 0.000 1.139 259 T CB -0.652 68.222 68.868 0.010 0.000 0.871 259 T HN 0.597 nan 8.240 nan 0.000 0.454 260 D N 1.592 122.134 120.400 0.236 0.000 2.144 260 D HA -0.062 4.578 4.640 0.000 0.000 0.199 260 D C 2.191 178.646 176.300 0.257 0.000 0.984 260 D CA 1.066 55.267 54.000 0.334 0.000 0.834 260 D CB -0.246 40.700 40.800 0.242 0.000 0.955 260 D HN 0.629 nan 8.370 nan 0.000 0.465 261 E N -0.272 120.032 120.200 0.174 0.000 2.152 261 E HA -0.125 4.225 4.350 0.000 0.000 0.192 261 E C 1.896 178.497 176.600 0.002 0.000 0.983 261 E CA 0.161 56.610 56.400 0.081 0.000 0.818 261 E CB -0.046 29.686 29.700 0.053 0.000 0.758 261 E HN 0.424 nan 8.360 nan 0.000 0.467 262 W N 0.789 121.988 121.300 -0.167 0.000 2.332 262 W HA -0.234 4.426 4.660 0.000 0.000 0.321 262 W C 1.184 177.625 176.519 -0.130 0.000 1.219 262 W CA 1.427 58.603 57.345 -0.282 0.000 1.277 262 W CB -0.780 28.389 29.460 -0.485 0.000 1.161 262 W HN 0.152 nan 8.180 nan 0.000 0.476 263 W N 0.494 122.018 121.300 0.373 0.000 2.335 263 W HA -0.216 4.444 4.660 0.000 0.000 0.311 263 W C 2.517 179.078 176.519 0.070 0.000 1.213 263 W CA 1.110 58.599 57.345 0.240 0.000 1.274 263 W CB -1.155 28.474 29.460 0.282 0.000 1.148 263 W HN -0.355 nan 8.180 nan 0.000 0.498 264 V N 0.400 120.483 119.914 0.281 0.000 2.407 264 V HA -0.295 3.825 4.120 0.000 0.000 0.248 264 V C 2.099 178.231 176.094 0.064 0.000 1.055 264 V CA 2.349 64.740 62.300 0.151 0.000 1.049 264 V CB -1.223 30.670 31.823 0.117 0.000 0.662 264 V HN 0.232 nan 8.190 nan 0.000 0.455 265 T N 0.399 114.940 114.554 -0.022 0.000 2.708 265 T HA -0.111 4.239 4.350 0.000 0.000 0.266 265 T C 1.837 176.490 174.700 -0.079 0.000 1.037 265 T CA 1.497 63.548 62.100 -0.083 0.000 1.146 265 T CB -0.237 68.507 68.868 -0.206 0.000 0.865 265 T HN 0.316 nan 8.240 nan 0.000 0.435 266 L N 0.328 121.473 121.223 -0.130 0.000 2.156 266 L HA 0.010 4.351 4.340 0.000 0.000 0.208 266 L C 2.633 179.531 176.870 0.047 0.000 1.095 266 L CA 0.880 55.666 54.840 -0.090 0.000 0.770 266 L CB -0.443 41.528 42.059 -0.148 0.000 0.914 266 L HN 0.138 nan 8.230 nan 0.000 0.439 267 K N 1.210 121.671 120.400 0.102 0.000 2.009 267 K HA -0.175 4.145 4.320 0.000 0.000 0.210 267 K C 2.015 178.699 176.600 0.139 0.000 1.049 267 K CA 1.656 58.016 56.287 0.123 0.000 0.929 267 K CB -0.091 32.483 32.500 0.123 0.000 0.714 267 K HN 0.084 nan 8.250 nan 0.000 0.440 268 K N -0.312 120.167 120.400 0.131 0.000 2.097 268 K HA -0.076 4.244 4.320 0.000 0.000 0.206 268 K C 2.093 178.898 176.600 0.341 0.000 1.049 268 K CA 1.154 57.567 56.287 0.210 0.000 0.933 268 K CB -0.215 32.377 32.500 0.152 0.000 0.717 268 K HN 0.240 nan 8.250 nan 0.000 0.442 269 A N 1.577 124.519 122.820 0.202 0.000 1.877 269 A HA -0.129 4.191 4.320 0.000 0.000 0.216 269 A C 2.055 179.752 177.584 0.188 0.000 1.186 269 A CA 1.218 53.373 52.037 0.196 0.000 0.620 269 A CB -0.636 18.401 19.000 0.062 0.000 0.822 269 A HN 0.172 nan 8.150 nan 0.000 0.443 270 L N -1.580 119.725 121.223 0.135 0.000 2.362 270 L HA -0.046 4.294 4.340 0.000 0.000 0.219 270 L C 1.495 178.438 176.870 0.123 0.000 1.134 270 L CA -0.087 54.806 54.840 0.088 0.000 0.807 270 L CB -0.632 41.477 42.059 0.084 0.000 0.927 270 L HN 0.436 nan 8.230 nan 0.000 0.447 274 R N 1.095 121.423 120.500 -0.286 0.000 2.083 274 R HA -0.037 4.304 4.340 0.000 0.000 0.237 274 R C 2.108 178.180 176.300 -0.379 0.000 1.137 274 R CA 1.621 57.528 56.100 -0.322 0.000 0.951 274 R CB -0.358 29.718 30.300 -0.373 0.000 0.851 274 R HN 0.279 nan 8.270 nan 0.000 0.434 275 L N 0.096 120.977 121.223 -0.569 0.000 1.989 275 L HA -0.204 4.137 4.340 0.000 0.000 0.211 275 L C 2.513 179.347 176.870 -0.060 0.000 1.071 275 L CA 1.325 55.979 54.840 -0.310 0.000 0.749 275 L CB -0.515 41.294 42.059 -0.416 0.000 0.890 275 L HN 0.115 nan 8.230 nan 0.000 0.431 276 V N -0.608 119.195 119.914 -0.185 0.000 2.343 276 V HA -0.289 3.831 4.120 0.000 0.000 0.247 276 V C 2.566 178.530 176.094 -0.218 0.000 1.051 276 V CA 2.341 64.512 62.300 -0.215 0.000 1.036 276 V CB -0.759 30.793 31.823 -0.453 0.000 0.654 276 V HN 0.495 nan 8.190 nan 0.000 0.451 277 T N -0.293 114.116 114.554 -0.242 0.000 2.684 277 T HA -0.230 4.121 4.350 0.000 0.000 0.267 277 T C 1.941 176.594 174.700 -0.078 0.000 1.036 277 T CA 1.718 63.776 62.100 -0.069 0.000 1.148 277 T CB -0.209 68.655 68.868 -0.007 0.000 0.863 277 T HN 0.478 nan 8.240 nan 0.000 0.436 278 K N -0.189 120.118 120.400 -0.156 0.000 2.103 278 K HA -0.027 4.294 4.320 0.000 0.000 0.204 278 K C 2.349 178.805 176.600 -0.240 0.000 1.052 278 K CA 0.837 56.944 56.287 -0.300 0.000 0.945 278 K CB -0.152 31.993 32.500 -0.592 0.000 0.722 278 K HN 0.436 nan 8.250 nan 0.000 0.443 279 H N 0.344 119.431 119.070 0.028 0.000 2.387 279 H HA -0.002 4.555 4.556 0.000 0.000 0.299 279 H C 2.217 177.571 175.328 0.044 0.000 1.090 279 H CA 1.229 57.340 56.048 0.104 0.000 1.332 279 H CB 0.117 29.944 29.762 0.108 0.000 1.386 279 H HN 0.087 nan 8.280 nan 0.000 0.516 280 S N 0.532 116.300 115.700 0.114 0.000 2.383 280 S HA -0.098 4.372 4.470 0.000 0.000 0.227 280 S C 2.456 177.090 174.600 0.056 0.000 1.026 280 S CA 0.780 59.029 58.200 0.081 0.000 0.981 280 S CB -0.191 63.052 63.200 0.071 0.000 0.818 280 S HN 0.524 nan 8.310 nan 0.000 0.472 281 A N 1.312 124.139 122.820 0.011 0.000 1.908 281 A HA 0.014 4.335 4.320 0.000 0.000 0.218 281 A C 1.189 178.772 177.584 -0.002 0.000 1.181 281 A CA 0.844 52.870 52.037 -0.018 0.000 0.627 281 A CB -0.632 18.325 19.000 -0.071 0.000 0.818 281 A HN 0.434 nan 8.150 nan 0.000 0.445 285 V N 0.986 120.833 119.914 -0.112 0.000 2.407 285 V HA -0.195 3.925 4.120 0.000 0.000 0.248 285 V C 1.823 177.643 176.094 -0.457 0.000 1.055 285 V CA 1.695 63.796 62.300 -0.332 0.000 1.049 285 V CB -0.504 31.010 31.823 -0.516 0.000 0.662 285 V HN 0.233 nan 8.190 nan 0.000 0.455 286 Y N -1.050 119.248 120.300 -0.003 0.000 2.497 286 Y HA 0.257 4.807 4.550 0.000 0.000 0.265 286 Y C 1.037 176.928 175.900 -0.015 0.000 1.111 286 Y CA 0.335 58.429 58.100 -0.010 0.000 1.288 286 Y CB 0.371 38.826 38.460 -0.008 0.000 1.082 286 Y HN 0.271 nan 8.280 nan 0.000 0.536 287 D N -0.141 120.320 120.400 0.101 0.000 2.735 287 D HA 0.182 4.822 4.640 0.000 0.000 0.291 287 D C -2.236 174.084 176.300 0.032 0.000 1.205 287 D CA -2.054 51.983 54.000 0.061 0.000 0.777 287 D CB 0.787 41.631 40.800 0.074 0.000 1.234 287 D HN -0.084 nan 8.370 nan 0.000 0.520 288 P HA -0.040 nan 4.420 nan 0.000 0.222 288 P C 0.388 177.692 177.300 0.008 0.000 1.147 288 P CA 0.693 63.792 63.100 -0.002 0.000 0.790 288 P CB 0.525 32.214 31.700 -0.019 0.000 0.780 289 D N 0.256 120.662 120.400 0.011 0.000 2.349 289 D HA 0.007 4.648 4.640 0.000 0.000 0.224 289 D C 0.495 176.812 176.300 0.029 0.000 1.029 289 D CA 0.221 54.230 54.000 0.015 0.000 0.879 289 D CB -0.300 40.506 40.800 0.009 0.000 0.906 289 D HN 0.180 nan 8.370 nan 0.000 0.528 290 K N -0.131 120.291 120.400 0.037 0.000 3.117 290 K HA -0.266 4.054 4.320 0.000 0.000 0.269 290 K C 1.168 177.810 176.600 0.069 0.000 1.098 290 K CA 0.343 56.662 56.287 0.053 0.000 0.785 290 K CB -1.211 31.321 32.500 0.052 0.000 1.242 290 K HN 0.154 nan 8.250 nan 0.000 0.491 291 R N 1.070 121.604 120.500 0.058 0.000 2.081 291 R HA -0.020 4.321 4.340 0.000 0.000 0.235 291 R C 0.700 177.084 176.300 0.140 0.000 1.131 291 R CA 1.108 57.252 56.100 0.074 0.000 0.960 291 R CB 0.111 30.410 30.300 -0.001 0.000 0.856 291 R HN 0.323 nan 8.270 nan 0.000 0.436 292 I N 2.801 123.434 120.570 0.106 0.000 2.352 292 I HA 0.022 4.192 4.170 0.000 0.000 0.290 292 I C -0.524 175.675 176.117 0.137 0.000 1.036 292 I CA -0.588 60.795 61.300 0.137 0.000 1.336 292 I CB 1.144 39.187 38.000 0.072 0.000 1.407 292 I HN 0.094 nan 8.210 nan 0.000 0.497 293 D N 6.072 126.576 120.400 0.173 0.000 2.414 293 D HA 0.143 4.783 4.640 0.000 0.000 0.242 293 D C -0.265 176.075 176.300 0.066 0.000 1.129 293 D CA -0.203 53.865 54.000 0.114 0.000 0.885 293 D CB 1.023 41.902 40.800 0.132 0.000 1.198 293 D HN 0.140 nan 8.370 nan 0.000 0.437 294 L N 2.731 123.971 121.223 0.028 0.000 2.276 294 L HA 0.382 4.722 4.340 0.000 0.000 0.286 294 L C -0.760 176.074 176.870 -0.059 0.000 1.061 294 L CA -0.098 54.738 54.840 -0.007 0.000 0.807 294 L CB 0.439 42.491 42.059 -0.012 0.000 1.177 294 L HN 0.308 nan 8.230 nan 0.000 0.429 295 I N 6.215 126.752 120.570 -0.055 0.000 2.420 295 I HA 0.232 4.403 4.170 0.000 0.000 0.282 295 I C -0.533 175.543 176.117 -0.068 0.000 1.019 295 I CA -0.733 60.519 61.300 -0.080 0.000 1.130 295 I CB 1.691 39.672 38.000 -0.031 0.000 1.262 295 I HN 0.241 nan 8.210 nan 0.000 0.454 296 V N 5.575 125.390 119.914 -0.165 0.000 2.162 296 V HA 0.036 4.156 4.120 0.000 0.000 0.255 296 V C 0.690 176.797 176.094 0.022 0.000 1.304 296 V CA -0.297 61.944 62.300 -0.098 0.000 1.198 296 V CB -0.255 31.392 31.823 -0.294 0.000 1.333 296 V HN 0.768 nan 8.190 nan 0.000 0.493 297 D N 1.325 121.763 120.400 0.063 0.000 2.328 297 D HA 0.020 4.660 4.640 0.000 0.000 0.226 297 D C 0.294 176.417 176.300 -0.293 0.000 1.066 297 D CA 0.039 54.024 54.000 -0.025 0.000 0.861 297 D CB 0.363 41.197 40.800 0.055 0.000 0.912 297 D HN 0.610 nan 8.370 nan 0.000 0.521 298 E N 0.470 120.493 120.200 -0.294 0.000 2.294 298 E HA 0.359 4.710 4.350 0.000 0.000 0.272 298 E C -0.979 175.463 176.600 -0.263 0.000 0.896 298 E CA -0.912 55.227 56.400 -0.434 0.000 0.802 298 E CB 1.841 31.044 29.700 -0.829 0.000 1.267 298 E HN 0.296 nan 8.360 nan 0.000 0.406 299 W N 1.817 122.897 121.300 -0.367 0.000 3.025 299 W HA 0.776 5.437 4.660 0.000 0.000 0.343 299 W C -0.438 175.973 176.519 -0.180 0.000 1.246 299 W CA -0.466 56.687 57.345 -0.321 0.000 1.178 299 W CB 0.627 30.081 29.460 -0.009 0.000 1.463 299 W HN 0.811 nan 8.180 nan 0.000 0.578 300 G N 0.841 109.660 108.800 0.032 0.000 2.354 300 G HA2 0.338 4.298 3.960 0.000 0.000 0.582 300 G HA3 0.338 4.298 3.960 0.000 0.000 0.582 300 G C -0.663 174.244 174.900 0.012 0.000 1.316 300 G CA -0.322 44.707 45.100 -0.119 0.000 0.995 300 G HN 1.210 nan 8.290 nan 0.000 0.573 301 T N -1.940 112.531 114.554 -0.138 0.000 2.910 301 T HA 0.537 4.888 4.350 0.000 0.000 0.293 301 T C -0.571 173.910 174.700 -0.365 0.000 1.015 301 T CA -0.171 61.740 62.100 -0.314 0.000 1.094 301 T CB 1.856 70.371 68.868 -0.589 0.000 0.968 301 T HN 1.287 nan 8.240 nan 0.000 0.521 302 W N 4.363 125.292 121.300 -0.619 0.000 2.587 302 W HA 0.500 5.160 4.660 0.000 0.000 0.324 302 W C -2.290 173.880 176.519 -0.581 0.000 1.008 302 W CA -2.136 54.874 57.345 -0.559 0.000 1.265 302 W CB 0.669 29.852 29.460 -0.462 0.000 1.328 302 W HN 0.758 nan 8.180 nan 0.000 0.432 303 Y N 2.269 122.657 120.300 0.147 0.000 2.631 303 Y HA 0.357 4.907 4.550 0.000 0.000 0.328 303 Y C 1.007 176.924 175.900 0.029 0.000 1.118 303 Y CA -0.895 57.213 58.100 0.015 0.000 1.206 303 Y CB 0.441 38.873 38.460 -0.047 0.000 1.337 303 Y HN 0.132 nan 8.280 nan 0.000 0.515 304 D N 0.898 121.383 120.400 0.142 0.000 2.449 304 D HA 0.165 4.805 4.640 0.000 0.000 0.236 304 D C 0.044 176.403 176.300 0.098 0.000 1.149 304 D CA 0.110 54.147 54.000 0.062 0.000 0.878 304 D CB 0.907 41.719 40.800 0.021 0.000 1.198 304 D HN 0.408 nan 8.370 nan 0.000 0.446 305 V N -0.252 119.715 119.914 0.088 0.000 3.096 305 V HA 0.053 4.173 4.120 0.000 0.000 0.306 305 V C 0.650 176.804 176.094 0.100 0.000 1.088 305 V CA -0.713 61.647 62.300 0.099 0.000 1.129 305 V CB 0.478 32.370 31.823 0.115 0.000 1.014 305 V HN 0.289 nan 8.190 nan 0.000 0.486 306 E N 2.791 123.072 120.200 0.135 0.000 2.568 306 E HA 0.133 4.483 4.350 0.000 0.000 0.262 306 E C -2.293 174.377 176.600 0.117 0.000 0.961 306 E CA -1.535 54.945 56.400 0.134 0.000 0.945 306 E CB -0.218 29.626 29.700 0.241 0.000 0.924 306 E HN 0.664 nan 8.360 nan 0.000 0.467 307 P HA -0.012 nan 4.420 nan 0.000 0.264 307 P C 0.836 178.183 177.300 0.078 0.000 1.183 307 P CA 1.087 64.227 63.100 0.066 0.000 0.763 307 P CB 0.466 32.192 31.700 0.042 0.000 0.807 308 G N 1.565 110.414 108.800 0.082 0.000 2.225 308 G HA2 -0.236 3.725 3.960 0.000 0.000 0.254 308 G HA3 -0.236 3.725 3.960 0.000 0.000 0.254 308 G C 0.402 175.394 174.900 0.154 0.000 0.988 308 G CA 0.432 45.583 45.100 0.086 0.000 0.625 308 G HN 0.831 nan 8.290 nan 0.000 0.527 309 T N -1.051 113.596 114.554 0.154 0.000 2.874 309 T HA 0.546 4.896 4.350 0.000 0.000 0.281 309 T C 0.291 175.077 174.700 0.144 0.000 0.994 309 T CA -0.027 62.160 62.100 0.146 0.000 1.015 309 T CB 1.635 70.567 68.868 0.107 0.000 1.028 309 T HN 0.333 nan 8.240 nan 0.000 0.523 310 N N 2.784 121.402 118.700 -0.138 0.000 2.434 310 N HA 0.093 4.833 4.740 0.000 0.000 0.268 310 N C -1.193 174.149 175.510 -0.279 0.000 1.256 310 N CA -2.008 50.680 53.050 -0.604 0.000 0.914 310 N CB 0.887 38.373 38.487 -1.667 0.000 1.088 310 N HN 0.420 nan 8.380 nan 0.000 0.478 311 P HA -0.083 nan 4.420 nan 0.000 0.219 311 P C 1.014 178.323 177.300 0.015 0.000 1.146 311 P CA 0.974 64.081 63.100 0.012 0.000 0.808 311 P CB 0.053 31.796 31.700 0.072 0.000 0.779 312 G N -1.661 107.094 108.800 -0.076 0.000 2.650 312 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 312 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 312 G C 0.916 175.965 174.900 0.249 0.000 1.136 312 G CA -0.007 45.127 45.100 0.057 0.000 0.789 312 G HN 0.122 nan 8.290 nan 0.000 0.536 313 F N -0.097 119.765 119.950 -0.146 0.000 2.754 313 F HA 0.375 4.902 4.527 0.001 0.000 0.297 313 F C 1.602 177.344 175.800 -0.097 0.000 1.122 313 F CA -1.118 56.804 58.000 -0.129 0.000 1.400 313 F CB -0.154 38.760 39.000 -0.144 0.000 1.117 313 F HN -0.060 nan 8.300 nan 0.000 0.587 314 L N -0.964 120.315 121.223 0.094 0.000 4.001 314 L HA -0.322 4.018 4.340 0.000 0.000 0.413 314 L C -0.419 176.426 176.870 -0.042 0.000 1.185 314 L CA 0.179 54.983 54.840 -0.059 0.000 0.963 314 L CB -2.400 39.492 42.059 -0.279 0.000 1.976 314 L HN 0.152 nan 8.230 nan 0.000 0.939 315 Y N 3.223 123.504 120.300 -0.033 0.000 2.393 315 Y HA 0.422 4.973 4.550 0.000 0.000 0.338 315 Y C 0.744 176.639 175.900 -0.008 0.000 1.029 315 Y CA 0.085 58.170 58.100 -0.025 0.000 1.239 315 Y CB 0.620 39.100 38.460 0.033 0.000 1.170 315 Y HN 0.294 nan 8.280 nan 0.000 0.515 316 Q N 4.420 123.929 119.800 -0.485 0.000 2.456 316 Q HA 0.437 4.777 4.340 0.000 0.000 0.283 316 Q C -1.215 174.513 176.000 -0.453 0.000 1.084 316 Q CA -1.331 54.289 55.803 -0.305 0.000 0.801 316 Q CB 1.982 30.692 28.738 -0.047 0.000 1.434 316 Q HN 0.529 nan 8.270 nan 0.000 0.419 317 Q N 0.953 120.591 119.800 -0.269 0.000 2.414 317 Q HA 0.322 4.662 4.340 0.000 0.000 0.206 317 Q C -0.763 175.165 176.000 -0.120 0.000 1.058 317 Q CA -0.077 55.586 55.803 -0.234 0.000 1.025 317 Q CB 0.760 29.346 28.738 -0.252 0.000 1.196 317 Q HN 0.702 nan 8.270 nan 0.000 0.586 318 N N 0.160 118.813 118.700 -0.078 0.000 2.533 318 N HA 0.151 4.891 4.740 0.000 0.000 0.289 318 N C -1.408 174.145 175.510 0.071 0.000 1.103 318 N CA 0.037 53.089 53.050 0.003 0.000 0.877 318 N CB 1.231 39.698 38.487 -0.034 0.000 1.419 318 N HN 0.585 nan 8.380 nan 0.000 0.517 319 S N 2.348 118.114 115.700 0.110 0.000 2.786 319 S HA 0.414 4.884 4.470 0.000 0.000 0.307 319 S C 1.312 176.021 174.600 0.183 0.000 1.121 319 S CA -0.619 57.689 58.200 0.180 0.000 0.975 319 S CB 0.957 64.300 63.200 0.238 0.000 1.220 319 S HN 0.334 nan 8.310 nan 0.000 0.550 320 I N 1.067 121.773 120.570 0.227 0.000 2.567 320 I HA -0.029 4.141 4.170 0.000 0.000 0.257 320 I C 2.599 178.861 176.117 0.241 0.000 1.184 320 I CA 1.223 62.664 61.300 0.236 0.000 1.451 320 I CB -0.479 37.678 38.000 0.263 0.000 1.089 320 I HN 0.813 nan 8.210 nan 0.000 0.441 321 R N 0.293 120.949 120.500 0.261 0.000 2.096 321 R HA -0.169 4.171 4.340 0.000 0.000 0.235 321 R C 1.738 177.974 176.300 -0.106 0.000 1.127 321 R CA 1.922 57.982 56.100 -0.067 0.000 0.968 321 R CB -0.318 29.915 30.300 -0.111 0.000 0.861 321 R HN 0.429 nan 8.270 nan 0.000 0.440 322 D N 0.046 120.459 120.400 0.021 0.000 2.183 322 D HA -0.083 4.558 4.640 0.000 0.000 0.203 322 D C 1.708 178.016 176.300 0.014 0.000 0.969 322 D CA 1.163 55.177 54.000 0.024 0.000 0.842 322 D CB 0.016 40.855 40.800 0.065 0.000 0.957 322 D HN 0.377 nan 8.370 nan 0.000 0.484 323 A N 1.043 123.885 122.820 0.037 0.000 1.933 323 A HA -0.126 4.194 4.320 0.000 0.000 0.218 323 A C 2.330 179.889 177.584 -0.043 0.000 1.175 323 A CA 0.891 52.938 52.037 0.017 0.000 0.628 323 A CB -0.674 18.364 19.000 0.063 0.000 0.814 323 A HN 0.152 nan 8.150 nan 0.000 0.444 324 L N -0.868 120.332 121.223 -0.039 0.000 2.072 324 L HA -0.108 4.232 4.340 0.000 0.000 0.205 324 L C 2.519 179.325 176.870 -0.106 0.000 1.079 324 L CA 0.715 55.511 54.840 -0.072 0.000 0.752 324 L CB -0.330 41.682 42.059 -0.079 0.000 0.906 324 L HN 0.230 nan 8.230 nan 0.000 0.436 325 V N 0.056 119.910 119.914 -0.100 0.000 2.287 325 V HA -0.355 3.765 4.120 0.000 0.000 0.248 325 V C 2.709 178.819 176.094 0.027 0.000 1.053 325 V CA 1.991 64.265 62.300 -0.042 0.000 1.027 325 V CB -0.920 30.896 31.823 -0.011 0.000 0.646 325 V HN 0.511 nan 8.190 nan 0.000 0.447 326 A N 0.257 123.106 122.820 0.049 0.000 1.873 326 A HA -0.061 4.259 4.320 0.000 0.000 0.215 326 A C 2.426 179.904 177.584 -0.176 0.000 1.186 326 A CA 1.921 54.030 52.037 0.120 0.000 0.616 326 A CB -1.247 17.803 19.000 0.084 0.000 0.823 326 A HN 0.527 nan 8.150 nan 0.000 0.442 327 G N -0.571 108.049 108.800 -0.299 0.000 2.418 327 G HA2 0.028 3.988 3.960 0.000 0.000 0.217 327 G HA3 0.028 3.988 3.960 0.000 0.000 0.217 327 G C 1.733 176.376 174.900 -0.428 0.000 1.158 327 G CA 1.407 46.240 45.100 -0.444 0.000 0.771 327 G HN 0.800 nan 8.290 nan 0.000 0.545 328 A N 0.080 122.725 122.820 -0.292 0.000 1.969 328 A HA 0.041 4.361 4.320 0.000 0.000 0.218 328 A C 2.506 179.902 177.584 -0.314 0.000 1.169 328 A CA 2.341 54.235 52.037 -0.239 0.000 0.635 328 A CB -0.687 18.242 19.000 -0.118 0.000 0.810 328 A HN 0.297 nan 8.150 nan 0.000 0.445 329 T N 0.293 114.593 114.554 -0.423 0.000 2.812 329 T HA -0.001 4.349 4.350 0.000 0.000 0.264 329 T C 1.789 175.809 174.700 -1.133 0.000 1.042 329 T CA 1.265 62.887 62.100 -0.797 0.000 1.140 329 T CB -0.328 67.989 68.868 -0.919 0.000 0.870 329 T HN 0.351 nan 8.240 nan 0.000 0.445 330 L N 0.176 120.919 121.223 -0.801 0.000 2.083 330 L HA -0.130 4.211 4.340 0.000 0.000 0.209 330 L C 2.508 178.975 176.870 -0.672 0.000 1.083 330 L CA 1.497 55.940 54.840 -0.661 0.000 0.752 330 L CB -0.662 41.156 42.059 -0.403 0.000 0.899 330 L HN 0.462 nan 8.230 nan 0.000 0.433 331 H N -0.520 118.197 119.070 -0.588 0.000 2.353 331 H HA -0.154 4.402 4.556 0.000 0.000 0.300 331 H C 2.421 177.547 175.328 -0.336 0.000 1.090 331 H CA 1.233 56.980 56.048 -0.502 0.000 1.327 331 H CB 0.104 29.729 29.762 -0.229 0.000 1.383 331 H HN 0.293 nan 8.280 nan 0.000 0.508 332 I N 0.352 120.781 120.570 -0.235 0.000 2.179 332 I HA -0.286 3.885 4.170 0.000 0.000 0.242 332 I C 1.769 177.889 176.117 0.006 0.000 1.088 332 I CA 0.987 62.199 61.300 -0.147 0.000 1.357 332 I CB -0.223 37.604 38.000 -0.289 0.000 1.051 332 I HN 0.153 nan 8.210 nan 0.000 0.409 333 F N 0.709 120.574 119.950 -0.141 0.000 2.126 333 F HA -0.213 4.314 4.527 0.000 0.000 0.299 333 F C 2.563 178.400 175.800 0.063 0.000 1.096 333 F CA 1.302 59.249 58.000 -0.088 0.000 1.255 333 F CB -1.649 37.218 39.000 -0.222 0.000 0.997 333 F HN 0.192 nan 8.300 nan 0.000 0.479 334 H N -0.361 118.771 119.070 0.104 0.000 2.319 334 H HA -0.146 4.410 4.556 0.001 0.000 0.297 334 H C 2.323 177.645 175.328 -0.010 0.000 1.097 334 H CA 1.251 57.310 56.048 0.018 0.000 1.285 334 H CB -0.177 29.532 29.762 -0.087 0.000 1.368 334 H HN 0.161 nan 8.280 nan 0.000 0.495 335 R N 0.139 120.694 120.500 0.092 0.000 2.193 335 R HA -0.074 4.267 4.340 0.000 0.000 0.229 335 R C 0.679 176.853 176.300 -0.210 0.000 1.110 335 R CA 0.747 56.796 56.100 -0.085 0.000 0.988 335 R CB 0.079 30.283 30.300 -0.160 0.000 0.871 335 R HN 0.553 nan 8.270 nan 0.000 0.458 336 H N -0.743 118.363 119.070 0.060 0.000 2.469 336 H HA 0.074 4.630 4.556 0.000 0.000 0.286 336 H C 1.457 176.815 175.328 0.050 0.000 1.106 336 H CA -0.129 55.950 56.048 0.051 0.000 1.055 336 H CB 0.293 30.091 29.762 0.060 0.000 1.618 336 H HN 0.338 nan 8.280 nan 0.000 0.559 337 C N 0.123 119.491 119.300 0.114 0.000 2.511 337 C HA -0.026 4.434 4.460 0.000 0.000 0.277 337 C C 1.922 176.947 174.990 0.057 0.000 1.451 337 C CA 0.176 59.245 59.018 0.085 0.000 1.735 337 C CB -0.617 27.161 27.740 0.064 0.000 1.704 337 C HN 0.493 nan 8.230 nan 0.000 0.571 338 D N 0.864 121.297 120.400 0.055 0.000 2.317 338 D HA -0.130 4.510 4.640 0.000 0.000 0.211 338 D C 2.022 178.357 176.300 0.060 0.000 0.966 338 D CA 0.934 54.962 54.000 0.047 0.000 0.876 338 D CB -0.249 40.572 40.800 0.036 0.000 0.927 338 D HN 0.572 nan 8.370 nan 0.000 0.519 339 R N 0.219 120.765 120.500 0.076 0.000 2.622 339 R HA 0.180 4.520 4.340 0.000 0.000 0.180 339 R C -0.174 176.153 176.300 0.045 0.000 0.813 339 R CA 0.167 56.309 56.100 0.070 0.000 1.049 339 R CB 0.105 30.457 30.300 0.087 0.000 1.438 339 R HN -0.090 nan 8.270 nan 0.000 0.636 340 V N 3.868 123.809 119.914 0.044 0.000 2.446 340 V HA 0.325 4.446 4.120 0.000 0.000 0.276 340 V C 0.237 176.302 176.094 -0.048 0.000 1.030 340 V CA 0.268 62.548 62.300 -0.034 0.000 1.033 340 V CB 0.685 32.479 31.823 -0.049 0.000 0.993 340 V HN 0.269 nan 8.190 nan 0.000 0.477 344 N N 0.712 119.563 118.700 0.250 0.000 2.558 344 N HA 0.450 5.190 4.740 0.000 0.000 0.285 344 N C -0.814 174.690 175.510 -0.011 0.000 1.112 344 N CA -0.286 52.842 53.050 0.130 0.000 0.857 344 N CB 1.921 40.451 38.487 0.072 0.000 1.376 344 N HN 0.771 nan 8.380 nan 0.000 0.526 345 I N 1.408 121.792 120.570 -0.310 0.000 2.634 345 I HA 0.292 4.462 4.170 0.000 0.000 0.284 345 I C 0.229 176.111 176.117 -0.391 0.000 1.124 345 I CA -0.354 60.398 61.300 -0.914 0.000 1.417 345 I CB 0.615 37.986 38.000 -1.047 0.000 1.396 345 I HN 0.631 nan 8.210 nan 0.000 0.571 346 A N 7.944 130.558 122.820 -0.344 0.000 2.544 346 A HA 0.340 4.660 4.320 0.000 0.000 0.301 346 A C -0.285 177.141 177.584 -0.263 0.000 1.368 346 A CA 0.002 52.005 52.037 -0.056 0.000 1.045 346 A CB -0.265 18.839 19.000 0.173 0.000 1.129 346 A HN 0.812 nan 8.150 nan 0.000 0.540 347 Q N 0.982 120.586 119.800 -0.328 0.000 2.058 347 Q HA -0.133 4.207 4.340 0.000 0.000 0.261 347 Q C -0.131 175.692 176.000 -0.296 0.000 0.798 347 Q CA 0.080 55.625 55.803 -0.430 0.000 0.445 347 Q CB -1.174 27.227 28.738 -0.562 0.000 0.519 347 Q HN 0.728 nan 8.270 nan 0.000 0.320 348 L N 2.723 123.790 121.223 -0.261 0.000 1.989 348 L HA -0.076 4.264 4.340 0.000 0.000 0.211 348 L C 0.557 177.299 176.870 -0.213 0.000 1.071 348 L CA 2.102 56.813 54.840 -0.215 0.000 0.749 348 L CB 0.428 42.367 42.059 -0.201 0.000 0.890 348 L HN 0.503 nan 8.230 nan 0.000 0.431 349 V N 0.303 120.086 119.914 -0.218 0.000 2.638 349 V HA 0.378 4.498 4.120 0.000 0.000 0.306 349 V C -0.037 175.973 176.094 -0.141 0.000 1.052 349 V CA -0.806 61.395 62.300 -0.164 0.000 0.885 349 V CB 1.515 33.243 31.823 -0.157 0.000 0.999 349 V HN 0.399 nan 8.190 nan 0.000 0.424 350 N N 1.415 120.082 118.700 -0.054 0.000 2.732 350 N HA -0.159 4.582 4.740 0.000 0.000 0.250 350 N C -0.419 175.097 175.510 0.010 0.000 1.097 350 N CA 1.132 54.236 53.050 0.091 0.000 0.812 350 N CB -0.676 37.886 38.487 0.126 0.000 1.148 350 N HN 0.544 nan 8.380 nan 0.000 0.572 351 V N 0.742 120.556 119.914 -0.167 0.000 2.623 351 V HA 0.450 4.570 4.120 0.000 0.000 0.304 351 V C 1.135 177.027 176.094 -0.337 0.000 1.054 351 V CA -0.726 61.423 62.300 -0.252 0.000 0.882 351 V CB 1.992 33.622 31.823 -0.322 0.000 1.002 351 V HN 0.247 nan 8.190 nan 0.000 0.424 352 L N 1.854 122.842 121.223 -0.393 0.000 6.780 352 L HA -0.287 4.054 4.340 0.000 0.000 0.053 352 L C 1.044 177.716 176.870 -0.330 0.000 1.778 352 L CA 1.151 55.723 54.840 -0.446 0.000 1.657 352 L CB -0.468 41.260 42.059 -0.553 0.000 2.738 352 L HN 0.769 nan 8.230 nan 0.000 1.065 353 Q N 0.881 120.496 119.800 -0.309 0.000 3.027 353 Q HA 0.221 4.561 4.340 0.000 0.000 0.260 353 Q C -0.690 175.170 176.000 -0.233 0.000 1.379 353 Q CA -0.169 55.485 55.803 -0.248 0.000 1.038 353 Q CB 0.402 28.984 28.738 -0.259 0.000 1.578 353 Q HN 0.415 nan 8.270 nan 0.000 0.571 354 S N 0.098 115.671 115.700 -0.213 0.000 2.601 354 S HA 0.056 4.526 4.470 0.000 0.000 0.271 354 S C 1.330 175.845 174.600 -0.143 0.000 1.305 354 S CA -0.484 57.600 58.200 -0.193 0.000 1.022 354 S CB 1.564 64.655 63.200 -0.182 0.000 0.940 354 S HN 0.557 nan 8.310 nan 0.000 0.525 355 V N 0.288 120.119 119.914 -0.138 0.000 2.951 355 V HA 0.368 4.489 4.120 0.000 0.000 0.255 355 V C 0.354 176.417 176.094 -0.053 0.000 1.088 355 V CA 0.937 63.208 62.300 -0.049 0.000 1.109 355 V CB -0.654 31.148 31.823 -0.035 0.000 0.724 355 V HN 0.645 nan 8.190 nan 0.000 0.471 356 I N 0.754 121.262 120.570 -0.104 0.000 2.582 356 I HA 0.502 4.673 4.170 0.000 0.000 0.292 356 I C -0.938 175.142 176.117 -0.062 0.000 1.066 356 I CA -0.588 60.644 61.300 -0.113 0.000 1.053 356 I CB 2.406 40.334 38.000 -0.121 0.000 1.241 356 I HN 0.046 nan 8.210 nan 0.000 0.421 357 L N 4.693 125.904 121.223 -0.021 0.000 2.342 357 L HA 0.712 5.052 4.340 0.000 0.000 0.271 357 L C -0.069 176.997 176.870 0.326 0.000 1.008 357 L CA -0.563 54.363 54.840 0.145 0.000 0.818 357 L CB 2.213 44.347 42.059 0.124 0.000 1.296 357 L HN 0.619 nan 8.230 nan 0.000 0.427 358 T N -1.751 113.031 114.554 0.379 0.000 2.916 358 T HA 0.529 4.879 4.350 0.000 0.000 0.292 358 T C -0.822 173.851 174.700 -0.045 0.000 1.055 358 T CA -0.757 61.488 62.100 0.242 0.000 1.009 358 T CB 2.481 71.373 68.868 0.040 0.000 1.118 358 T HN 0.684 nan 8.240 nan 0.000 0.497 359 E N 0.825 120.752 120.200 -0.455 0.000 2.502 359 E HA 0.456 4.807 4.350 0.000 0.000 0.261 359 E C 0.899 177.274 176.600 -0.375 0.000 0.974 359 E CA -0.049 55.960 56.400 -0.652 0.000 0.795 359 E CB 0.361 29.200 29.700 -1.434 0.000 1.385 359 E HN 1.235 nan 8.360 nan 0.000 0.400 360 G N 4.685 113.349 108.800 -0.226 0.000 2.685 360 G HA2 -0.474 3.487 3.960 0.000 0.000 0.329 360 G HA3 -0.474 3.487 3.960 0.000 0.000 0.329 360 G C 0.828 175.649 174.900 -0.131 0.000 1.271 360 G CA 0.954 45.963 45.100 -0.152 0.000 1.003 360 G HN 0.741 nan 8.290 nan 0.000 0.549 361 E N 1.046 121.179 120.200 -0.112 0.000 2.418 361 E HA 0.066 4.416 4.350 0.000 0.000 0.197 361 E C 1.553 178.113 176.600 -0.067 0.000 1.026 361 E CA 0.656 57.007 56.400 -0.081 0.000 0.862 361 E CB 0.040 29.701 29.700 -0.065 0.000 0.799 361 E HN 0.617 nan 8.360 nan 0.000 0.518 365 L N 1.706 122.770 121.223 -0.264 0.000 2.275 365 L HA 0.721 5.061 4.340 0.000 0.000 0.288 365 L C 0.720 177.432 176.870 -0.263 0.000 1.046 365 L CA -0.427 54.168 54.840 -0.409 0.000 0.805 365 L CB 1.609 43.273 42.059 -0.657 0.000 1.193 365 L HN 0.934 nan 8.230 nan 0.000 0.426 366 T N -0.406 114.037 114.554 -0.185 0.000 2.816 366 T HA 0.267 4.617 4.350 0.000 0.000 0.282 366 T C -1.920 172.764 174.700 -0.026 0.000 0.993 366 T CA -1.761 60.293 62.100 -0.077 0.000 0.994 366 T CB 1.220 70.057 68.868 -0.052 0.000 1.025 366 T HN 0.303 nan 8.240 nan 0.000 0.529 367 P HA -0.023 nan 4.420 nan 0.000 0.221 367 P C 1.459 178.845 177.300 0.144 0.000 1.145 367 P CA 0.911 64.128 63.100 0.194 0.000 0.795 367 P CB -0.219 31.582 31.700 0.168 0.000 0.775 368 T N -1.739 112.874 114.554 0.098 0.000 2.821 368 T HA -0.188 4.162 4.350 0.000 0.000 0.267 368 T C 1.556 176.377 174.700 0.201 0.000 1.046 368 T CA 1.006 63.187 62.100 0.136 0.000 1.139 368 T CB -1.056 67.863 68.868 0.085 0.000 0.871 368 T HN 0.122 nan 8.240 nan 0.000 0.454 369 Y N 1.792 122.067 120.300 -0.042 0.000 2.114 369 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 369 Y C 2.564 178.462 175.900 -0.003 0.000 1.165 369 Y CA 1.729 59.775 58.100 -0.091 0.000 1.148 369 Y CB -0.334 37.952 38.460 -0.292 0.000 0.972 369 Y HN 0.339 nan 8.280 nan 0.000 0.504 370 H N -1.250 117.969 119.070 0.248 0.000 2.389 370 H HA -0.123 4.433 4.556 0.000 0.000 0.299 370 H C 2.549 177.892 175.328 0.025 0.000 1.081 370 H CA 1.620 57.760 56.048 0.152 0.000 1.345 370 H CB -0.725 29.139 29.762 0.170 0.000 1.393 370 H HN 0.341 nan 8.280 nan 0.000 0.520 371 V N 0.862 120.825 119.914 0.082 0.000 2.287 371 V HA -0.250 3.870 4.120 0.000 0.000 0.248 371 V C 2.311 178.278 176.094 -0.213 0.000 1.053 371 V CA 1.721 63.893 62.300 -0.212 0.000 1.027 371 V CB -0.825 30.784 31.823 -0.357 0.000 0.646 371 V HN 0.168 nan 8.190 nan 0.000 0.447 372 F N 0.134 120.019 119.950 -0.108 0.000 2.134 372 F HA -0.084 4.443 4.527 0.000 0.000 0.299 372 F C 1.627 177.412 175.800 -0.025 0.000 1.097 372 F CA 1.335 59.358 58.000 0.038 0.000 1.264 372 F CB -0.515 38.522 39.000 0.061 0.000 1.001 372 F HN 0.215 nan 8.300 nan 0.000 0.479 376 K N 1.331 121.659 120.400 -0.120 0.000 2.360 376 K HA -0.077 4.243 4.320 0.000 0.000 0.201 376 K C 1.507 177.904 176.600 -0.338 0.000 1.046 376 K CA 1.864 57.977 56.287 -0.289 0.000 0.940 376 K CB -0.603 31.822 32.500 -0.125 0.000 0.748 376 K HN 0.267 nan 8.250 nan 0.000 0.465 377 V N -1.220 118.447 119.914 -0.411 0.000 2.867 377 V HA -0.151 3.970 4.120 0.000 0.000 0.260 377 V C 1.657 177.425 176.094 -0.543 0.000 1.099 377 V CA 1.277 63.212 62.300 -0.609 0.000 1.122 377 V CB -0.969 30.169 31.823 -1.140 0.000 0.708 377 V HN 0.341 nan 8.190 nan 0.000 0.490 378 H N 0.213 119.082 119.070 -0.334 0.000 2.548 378 H HA 0.234 4.790 4.556 0.000 0.000 0.268 378 H C 0.931 176.136 175.328 -0.205 0.000 0.975 378 H CA 0.188 56.087 56.048 -0.248 0.000 1.195 378 H CB -0.017 29.666 29.762 -0.133 0.000 1.397 378 H HN 0.609 nan 8.280 nan 0.000 0.572 379 Q N 1.546 121.238 119.800 -0.181 0.000 2.247 379 Q HA -0.054 4.287 4.340 0.000 0.000 0.288 379 Q C -0.056 175.931 176.000 -0.023 0.000 1.079 379 Q CA 0.177 55.929 55.803 -0.085 0.000 0.932 379 Q CB 0.424 29.088 28.738 -0.124 0.000 1.133 379 Q HN 0.252 nan 8.270 nan 0.000 0.377 380 D N -0.373 120.042 120.400 0.025 0.000 3.059 380 D HA -0.197 4.444 4.640 0.000 0.000 0.220 380 D C -0.482 175.817 176.300 -0.002 0.000 1.169 380 D CA 1.324 55.333 54.000 0.015 0.000 0.902 380 D CB -0.884 39.925 40.800 0.014 0.000 1.116 380 D HN 0.646 nan 8.370 nan 0.000 0.417 381 A N 0.025 122.838 122.820 -0.012 0.000 2.287 381 A HA 0.464 4.784 4.320 0.000 0.000 0.273 381 A C 0.445 178.015 177.584 -0.023 0.000 1.091 381 A CA -0.241 51.788 52.037 -0.013 0.000 0.817 381 A CB 0.701 19.700 19.000 -0.001 0.000 1.069 381 A HN 0.086 nan 8.150 nan 0.000 0.492 382 E N 0.222 120.411 120.200 -0.018 0.000 2.223 382 E HA 0.257 4.607 4.350 0.000 0.000 0.282 382 E C -0.866 175.705 176.600 -0.048 0.000 1.046 382 E CA -0.419 55.963 56.400 -0.029 0.000 0.857 382 E CB 0.937 30.623 29.700 -0.023 0.000 1.055 382 E HN 0.476 nan 8.360 nan 0.000 0.409 383 L N 5.206 126.390 121.223 -0.066 0.000 2.410 383 L HA 0.152 4.492 4.340 0.000 0.000 0.273 383 L C -1.001 175.824 176.870 -0.076 0.000 1.144 383 L CA 0.385 55.172 54.840 -0.088 0.000 0.863 383 L CB 0.282 42.287 42.059 -0.090 0.000 1.140 383 L HN 0.461 nan 8.230 nan 0.000 0.463 384 L N 4.015 125.184 121.223 -0.089 0.000 2.325 384 L HA 0.308 4.648 4.340 0.000 0.000 0.279 384 L C -0.057 176.739 176.870 -0.123 0.000 1.054 384 L CA -0.853 53.925 54.840 -0.103 0.000 0.804 384 L CB 1.346 43.337 42.059 -0.113 0.000 1.200 384 L HN 0.615 nan 8.230 nan 0.000 0.436 385 D N 1.962 122.281 120.400 -0.136 0.000 2.434 385 D HA 0.114 4.754 4.640 0.000 0.000 0.252 385 D C -0.350 175.770 176.300 -0.300 0.000 1.185 385 D CA 0.244 54.148 54.000 -0.160 0.000 0.886 385 D CB 0.671 41.390 40.800 -0.135 0.000 1.148 385 D HN 0.578 nan 8.370 nan 0.000 0.483 386 T N 1.538 115.956 114.554 -0.228 0.000 2.876 386 T HA 0.558 4.908 4.350 0.000 0.000 0.289 386 T C -0.888 173.765 174.700 -0.078 0.000 1.014 386 T CA -1.075 60.868 62.100 -0.263 0.000 0.986 386 T CB 0.827 69.609 68.868 -0.144 0.000 1.021 386 T HN 0.272 nan 8.240 nan 0.000 0.458 387 W N 2.196 123.476 121.300 -0.033 0.000 2.573 387 W HA 0.623 5.283 4.660 0.001 0.000 0.326 387 W C 0.111 176.619 176.519 -0.018 0.000 1.049 387 W CA -0.913 56.417 57.345 -0.025 0.000 1.220 387 W CB 1.043 30.492 29.460 -0.018 0.000 1.373 387 W HN 1.025 nan 8.180 nan 0.000 0.507 388 E N 0.216 120.538 120.200 0.204 0.000 2.340 388 E HA 0.602 4.952 4.350 0.000 0.000 0.273 388 E C -1.506 175.149 176.600 0.091 0.000 0.891 388 E CA -0.873 55.597 56.400 0.117 0.000 0.757 388 E CB 2.357 32.100 29.700 0.071 0.000 1.231 388 E HN 0.077 nan 8.360 nan 0.000 0.439 389 S N 2.016 117.762 115.700 0.077 0.000 2.746 389 S HA 0.363 4.833 4.470 0.000 0.000 0.273 389 S C -0.870 173.762 174.600 0.053 0.000 1.172 389 S CA -0.554 57.680 58.200 0.057 0.000 1.116 389 S CB 0.614 63.845 63.200 0.053 0.000 1.057 389 S HN 0.669 nan 8.310 nan 0.000 0.483 390 V N 2.971 122.914 119.914 0.048 0.000 2.547 390 V HA 0.746 4.867 4.120 0.000 0.000 0.299 390 V C 0.067 176.188 176.094 0.044 0.000 1.040 390 V CA -0.953 61.378 62.300 0.051 0.000 0.913 390 V CB 1.366 33.223 31.823 0.057 0.000 0.992 390 V HN 0.908 nan 8.190 nan 0.000 0.449 391 E N 4.188 124.415 120.200 0.046 0.000 2.409 391 E HA 0.386 4.736 4.350 0.000 0.000 0.257 391 E C -0.637 175.985 176.600 0.037 0.000 1.150 391 E CA -0.819 55.602 56.400 0.037 0.000 0.942 391 E CB 0.602 30.324 29.700 0.036 0.000 0.979 391 E HN 0.643 nan 8.360 nan 0.000 0.447 392 R N 0.197 120.710 120.500 0.020 0.000 2.674 392 R HA 0.561 4.901 4.340 0.000 0.000 0.266 392 R C -0.181 176.116 176.300 -0.004 0.000 1.016 392 R CA -0.700 55.405 56.100 0.009 0.000 1.062 392 R CB 1.569 31.862 30.300 -0.011 0.000 1.142 392 R HN 0.750 nan 8.270 nan 0.000 0.517 393 T N -1.533 113.005 114.554 -0.027 0.000 2.762 393 T HA 0.601 4.951 4.350 0.000 0.000 0.301 393 T C -0.662 173.862 174.700 -0.294 0.000 1.299 393 T CA 0.467 62.518 62.100 -0.082 0.000 1.005 393 T CB 1.354 70.263 68.868 0.068 0.000 1.377 393 T HN 0.881 nan 8.240 nan 0.000 0.504 394 G N 2.066 110.447 108.800 -0.698 0.000 2.828 394 G HA2 -0.072 3.888 3.960 0.000 0.000 0.463 394 G HA3 -0.072 3.888 3.960 0.000 0.000 0.463 394 G C -2.940 171.492 174.900 -0.781 0.000 1.394 394 G CA -0.691 43.540 45.100 -1.449 0.000 0.862 394 G HN 0.768 nan 8.290 nan 0.000 0.540 395 P HA 0.326 nan 4.420 nan 0.000 0.262 395 P C 0.273 177.448 177.300 -0.207 0.000 1.199 395 P CA 1.039 63.933 63.100 -0.344 0.000 0.763 395 P CB 0.042 31.603 31.700 -0.232 0.000 0.790 396 E N 2.348 122.462 120.200 -0.144 0.000 2.722 396 E HA -0.269 4.081 4.350 0.000 0.000 0.265 396 E C 0.876 177.421 176.600 -0.092 0.000 1.081 396 E CA 0.578 56.923 56.400 -0.092 0.000 0.781 396 E CB -2.183 27.481 29.700 -0.059 0.000 1.372 396 E HN 0.902 nan 8.360 nan 0.000 0.423 397 G N 0.772 109.493 108.800 -0.132 0.000 2.283 397 G HA2 -0.387 3.574 3.960 0.000 0.000 0.280 397 G HA3 -0.387 3.574 3.960 0.000 0.000 0.280 397 G C 0.586 175.442 174.900 -0.072 0.000 1.029 397 G CA 1.048 46.086 45.100 -0.103 0.000 0.840 397 G HN 0.732 nan 8.290 nan 0.000 0.505 398 E N -1.195 118.951 120.200 -0.090 0.000 2.409 398 E HA 0.142 4.492 4.350 0.000 0.000 0.198 398 E C 1.049 177.651 176.600 0.003 0.000 1.024 398 E CA 0.287 56.665 56.400 -0.036 0.000 0.861 398 E CB 0.180 29.861 29.700 -0.032 0.000 0.788 398 E HN 0.593 nan 8.360 nan 0.000 0.521 399 L N 1.550 122.771 121.223 -0.003 0.000 2.342 399 L HA 0.467 4.807 4.340 0.000 0.000 0.271 399 L C -2.418 174.490 176.870 0.062 0.000 1.008 399 L CA -3.111 51.767 54.840 0.064 0.000 0.818 399 L CB 1.988 44.135 42.059 0.147 0.000 1.296 399 L HN -0.128 nan 8.230 nan 0.000 0.427 400 P HA 0.069 nan 4.420 nan 0.000 0.276 400 P C -0.289 177.079 177.300 0.112 0.000 1.230 400 P CA -0.361 62.786 63.100 0.079 0.000 0.776 400 P CB 1.274 33.020 31.700 0.076 0.000 0.888 401 K N 2.302 122.764 120.400 0.102 0.000 2.148 401 K HA 0.013 4.333 4.320 0.000 0.000 0.204 401 K C 0.149 176.834 176.600 0.141 0.000 1.050 401 K CA 1.139 57.505 56.287 0.132 0.000 0.942 401 K CB 0.128 32.689 32.500 0.101 0.000 0.724 401 K HN 0.288 nan 8.250 nan 0.000 0.446 402 V N 0.121 120.104 119.914 0.116 0.000 2.789 402 V HA 0.268 4.389 4.120 0.000 0.000 0.311 402 V C -1.111 175.054 176.094 0.117 0.000 1.073 402 V CA -0.983 61.388 62.300 0.117 0.000 0.921 402 V CB 1.764 33.645 31.823 0.098 0.000 1.009 402 V HN 0.110 nan 8.190 nan 0.000 0.426 403 S N 3.101 118.891 115.700 0.151 0.000 2.478 403 S HA 0.846 5.316 4.470 0.000 0.000 0.312 403 S C -1.107 173.645 174.600 0.254 0.000 1.094 403 S CA -0.405 57.915 58.200 0.200 0.000 1.081 403 S CB 1.366 64.711 63.200 0.242 0.000 1.007 403 S HN 0.535 nan 8.310 nan 0.000 0.475 404 V N 3.321 123.268 119.914 0.054 0.000 2.789 404 V HA 0.820 4.940 4.120 0.000 0.000 0.311 404 V C -0.252 175.582 176.094 -0.432 0.000 1.073 404 V CA -0.732 61.501 62.300 -0.112 0.000 0.921 404 V CB 1.924 33.720 31.823 -0.046 0.000 1.009 404 V HN 0.820 nan 8.190 nan 0.000 0.426 405 S N 1.975 117.342 115.700 -0.555 0.000 2.546 405 S HA 0.872 5.342 4.470 0.000 0.000 0.272 405 S C -0.888 173.581 174.600 -0.218 0.000 1.140 405 S CA 0.089 57.999 58.200 -0.483 0.000 0.920 405 S CB 1.675 64.421 63.200 -0.758 0.000 1.083 405 S HN 1.411 nan 8.310 nan 0.000 0.476 406 A N 2.621 125.352 122.820 -0.147 0.000 2.371 406 A HA 0.913 5.233 4.320 0.000 0.000 0.311 406 A C -0.328 177.227 177.584 -0.049 0.000 1.068 406 A CA -0.489 51.511 52.037 -0.061 0.000 0.744 406 A CB 1.486 20.432 19.000 -0.090 0.000 1.239 406 A HN 1.430 nan 8.150 nan 0.000 0.435 407 S N 1.348 117.071 115.700 0.038 0.000 2.607 407 S HA 0.799 5.269 4.470 0.000 0.000 0.273 407 S C -0.762 173.867 174.600 0.048 0.000 1.148 407 S CA -0.877 57.341 58.200 0.030 0.000 0.833 407 S CB 1.673 64.919 63.200 0.076 0.000 1.130 407 S HN 0.970 nan 8.310 nan 0.000 0.470 408 R N 0.832 121.345 120.500 0.021 0.000 2.393 408 R HA 0.713 5.053 4.340 0.000 0.000 0.315 408 R C 0.072 176.396 176.300 0.040 0.000 0.952 408 R CA -0.504 55.608 56.100 0.019 0.000 0.842 408 R CB 1.222 31.509 30.300 -0.021 0.000 1.163 408 R HN 0.978 nan 8.270 nan 0.000 0.450 409 A N 2.969 125.840 122.820 0.086 0.000 2.310 409 A HA 0.421 4.742 4.320 0.000 0.000 0.260 409 A C 1.097 178.698 177.584 0.028 0.000 1.112 409 A CA 0.352 52.426 52.037 0.062 0.000 0.804 409 A CB 0.292 19.362 19.000 0.118 0.000 1.081 409 A HN 0.971 nan 8.150 nan 0.000 0.499 410 A N -0.161 122.669 122.820 0.017 0.000 2.067 410 A HA -0.045 4.275 4.320 0.000 0.000 0.219 410 A C 1.258 178.847 177.584 0.008 0.000 1.158 410 A CA 1.758 53.800 52.037 0.008 0.000 0.661 410 A CB -0.561 18.443 19.000 0.006 0.000 0.801 410 A HN 0.858 nan 8.150 nan 0.000 0.452 411 D N -2.054 118.355 120.400 0.015 0.000 2.319 411 D HA 0.278 4.918 4.640 0.000 0.000 0.230 411 D C 1.159 177.460 176.300 0.001 0.000 1.094 411 D CA 0.817 54.823 54.000 0.011 0.000 0.856 411 D CB -0.557 40.254 40.800 0.018 0.000 0.915 411 D HN 0.643 nan 8.370 nan 0.000 0.517 412 G N 0.151 108.949 108.800 -0.003 0.000 2.253 412 G HA2 -0.328 3.633 3.960 0.000 0.000 0.251 412 G HA3 -0.328 3.633 3.960 0.000 0.000 0.251 412 G C 0.320 175.192 174.900 -0.046 0.000 0.998 412 G CA 0.215 45.302 45.100 -0.021 0.000 0.621 412 G HN 0.484 nan 8.290 nan 0.000 0.524 413 K N 0.276 120.644 120.400 -0.052 0.000 2.319 413 K HA 0.535 4.855 4.320 0.000 0.000 0.265 413 K C 0.256 176.715 176.600 -0.234 0.000 1.000 413 K CA 0.084 56.279 56.287 -0.153 0.000 0.943 413 K CB 0.911 33.306 32.500 -0.175 0.000 0.950 413 K HN 0.299 nan 8.250 nan 0.000 0.485 414 I N 2.506 122.869 120.570 -0.345 0.000 2.404 414 I HA 0.196 4.366 4.170 0.000 0.000 0.293 414 I C -0.616 175.210 176.117 -0.485 0.000 0.992 414 I CA -0.801 60.330 61.300 -0.282 0.000 1.149 414 I CB 1.319 39.220 38.000 -0.165 0.000 1.315 414 I HN 0.557 nan 8.210 nan 0.000 0.446 415 H N 5.986 125.001 119.070 -0.091 0.000 2.495 415 H HA 0.609 5.166 4.556 0.000 0.000 0.348 415 H C -0.829 174.464 175.328 -0.058 0.000 1.113 415 H CA -0.496 55.479 56.048 -0.121 0.000 1.195 415 H CB 1.906 31.513 29.762 -0.259 0.000 1.521 415 H HN 0.359 nan 8.280 nan 0.000 0.509 416 I N 2.643 123.231 120.570 0.030 0.000 2.439 416 I HA 0.253 4.423 4.170 0.000 0.000 0.283 416 I C -0.401 175.726 176.117 0.016 0.000 1.023 416 I CA -0.671 60.635 61.300 0.011 0.000 1.100 416 I CB 1.451 39.421 38.000 -0.050 0.000 1.238 416 I HN 0.575 nan 8.210 nan 0.000 0.445 417 S N 6.959 122.691 115.700 0.053 0.000 2.565 417 S HA 0.877 5.348 4.470 0.000 0.000 0.290 417 S C -0.745 173.967 174.600 0.186 0.000 1.150 417 S CA -0.760 57.491 58.200 0.085 0.000 1.058 417 S CB 1.965 65.103 63.200 -0.104 0.000 1.032 417 S HN 0.395 nan 8.310 nan 0.000 0.510 418 L N 1.302 122.646 121.223 0.203 0.000 2.464 418 L HA 0.490 4.830 4.340 0.000 0.000 0.266 418 L C -0.986 175.994 176.870 0.183 0.000 0.965 418 L CA -0.384 54.569 54.840 0.188 0.000 0.833 418 L CB 1.811 43.903 42.059 0.056 0.000 1.296 418 L HN 0.830 nan 8.230 nan 0.000 0.405 419 C N 1.309 120.726 119.300 0.195 0.000 2.329 419 C HA 0.558 5.018 4.460 0.000 0.000 0.329 419 C C 0.263 175.333 174.990 0.134 0.000 1.275 419 C CA -0.778 58.320 59.018 0.132 0.000 1.726 419 C CB 1.000 28.786 27.740 0.077 0.000 2.291 419 C HN 0.760 nan 8.230 nan 0.000 0.514 420 N N 2.022 120.806 118.700 0.139 0.000 2.485 420 N HA 0.328 5.068 4.740 0.000 0.000 0.243 420 N C 0.252 175.912 175.510 0.249 0.000 0.987 420 N CA -0.507 52.644 53.050 0.168 0.000 0.940 420 N CB 0.658 39.230 38.487 0.142 0.000 1.122 420 N HN 0.503 nan 8.380 nan 0.000 0.509 421 L N 1.261 122.652 121.223 0.280 0.000 2.478 421 L HA 0.138 4.478 4.340 0.000 0.000 0.223 421 L C 0.582 177.834 176.870 0.637 0.000 1.140 421 L CA 0.663 55.750 54.840 0.411 0.000 0.842 421 L CB -0.504 41.760 42.059 0.342 0.000 0.953 421 L HN 0.522 nan 8.230 nan 0.000 0.452 422 D N -0.608 120.059 120.400 0.443 0.000 2.295 422 D HA 0.014 4.654 4.640 0.000 0.000 0.248 422 D C 0.970 177.343 176.300 0.120 0.000 1.154 422 D CA -0.365 53.846 54.000 0.351 0.000 0.857 422 D CB 0.816 41.741 40.800 0.209 0.000 1.117 422 D HN 0.161 nan 8.370 nan 0.000 0.468 423 F N 2.017 121.867 119.950 -0.166 0.000 2.789 423 F HA 0.286 4.813 4.527 0.000 0.000 0.300 423 F C 1.315 176.983 175.800 -0.221 0.000 1.132 423 F CA 0.022 57.760 58.000 -0.435 0.000 1.404 423 F CB -0.128 38.158 39.000 -1.190 0.000 1.114 423 F HN 0.303 nan 8.300 nan 0.000 0.584 424 E N 0.781 120.638 120.200 -0.572 0.000 2.127 424 E HA 0.102 4.453 4.350 0.000 0.000 0.191 424 E C 0.698 177.224 176.600 -0.123 0.000 0.964 424 E CA 1.077 57.251 56.400 -0.377 0.000 0.832 424 E CB 0.094 29.515 29.700 -0.465 0.000 0.790 424 E HN 0.462 nan 8.360 nan 0.000 0.465 425 T N -2.024 112.484 114.554 -0.076 0.000 2.883 425 T HA 0.602 4.953 4.350 0.000 0.000 0.296 425 T C 0.406 175.125 174.700 0.031 0.000 1.117 425 T CA -0.650 61.445 62.100 -0.009 0.000 1.006 425 T CB 1.707 70.573 68.868 -0.004 0.000 1.191 425 T HN 0.059 nan 8.240 nan 0.000 0.508 426 G N -0.224 108.608 108.800 0.053 0.000 2.651 426 G HA2 0.555 4.516 3.960 0.000 0.000 0.260 426 G HA3 0.555 4.516 3.960 0.000 0.000 0.260 426 G C -0.295 174.653 174.900 0.082 0.000 1.216 426 G CA -0.447 44.702 45.100 0.081 0.000 0.913 426 G HN 1.261 nan 8.290 nan 0.000 0.535 427 A N -0.061 122.817 122.820 0.097 0.000 2.335 427 A HA 0.676 4.996 4.320 0.000 0.000 0.304 427 A C 0.042 177.687 177.584 0.102 0.000 1.118 427 A CA -0.485 51.607 52.037 0.093 0.000 0.757 427 A CB 1.375 20.433 19.000 0.096 0.000 1.188 427 A HN 0.687 nan 8.150 nan 0.000 0.460 428 S N 0.895 116.649 115.700 0.091 0.000 2.513 428 S HA 0.538 5.009 4.470 0.000 0.000 0.276 428 S C -0.208 174.448 174.600 0.093 0.000 1.254 428 S CA -0.403 57.856 58.200 0.098 0.000 1.053 428 S CB 1.031 64.280 63.200 0.081 0.000 0.958 428 S HN 0.650 nan 8.310 nan 0.000 0.491 429 V N 2.907 122.884 119.914 0.105 0.000 2.525 429 V HA 0.320 4.440 4.120 0.000 0.000 0.299 429 V C -0.708 175.447 176.094 0.102 0.000 1.034 429 V CA -0.926 61.430 62.300 0.093 0.000 0.863 429 V CB 1.917 33.789 31.823 0.082 0.000 0.999 429 V HN 0.856 nan 8.190 nan 0.000 0.423 430 D N 4.979 125.437 120.400 0.097 0.000 2.396 430 D HA 0.456 5.096 4.640 0.000 0.000 0.225 430 D C -0.462 175.907 176.300 0.114 0.000 1.121 430 D CA -0.072 53.999 54.000 0.118 0.000 0.853 430 D CB 0.747 41.617 40.800 0.118 0.000 1.043 430 D HN 0.472 nan 8.370 nan 0.000 0.500 431 I N 3.207 123.839 120.570 0.103 0.000 2.321 431 I HA 0.252 4.422 4.170 0.000 0.000 0.291 431 I C 0.343 176.466 176.117 0.011 0.000 0.998 431 I CA -0.800 60.526 61.300 0.044 0.000 1.227 431 I CB 1.481 39.486 38.000 0.007 0.000 1.368 431 I HN 0.404 nan 8.210 nan 0.000 0.466 432 E N 7.781 127.947 120.200 -0.056 0.000 2.133 432 E HA 0.439 4.790 4.350 0.000 0.000 0.274 432 E C -1.397 175.067 176.600 -0.226 0.000 0.930 432 E CA -0.677 55.575 56.400 -0.247 0.000 0.770 432 E CB 1.122 30.709 29.700 -0.187 0.000 1.104 432 E HN 0.561 nan 8.360 nan 0.000 0.403 433 L N 5.612 126.685 121.223 -0.249 0.000 2.259 433 L HA 0.485 4.825 4.340 0.000 0.000 0.288 433 L C 0.525 177.287 176.870 -0.180 0.000 1.051 433 L CA -0.458 54.271 54.840 -0.185 0.000 0.824 433 L CB 0.738 42.715 42.059 -0.138 0.000 1.206 433 L HN 0.465 nan 8.230 nan 0.000 0.429 434 R N 1.379 121.769 120.500 -0.183 0.000 2.797 434 R HA 0.551 4.891 4.340 0.000 0.000 0.251 434 R C 0.925 177.146 176.300 -0.133 0.000 1.107 434 R CA -0.369 55.640 56.100 -0.153 0.000 1.084 434 R CB 1.316 31.513 30.300 -0.173 0.000 1.205 434 R HN 0.748 nan 8.270 nan 0.000 0.515 435 G N 0.592 109.333 108.800 -0.097 0.000 2.200 435 G HA2 -0.272 3.689 3.960 0.000 0.000 0.267 435 G HA3 -0.272 3.689 3.960 0.000 0.000 0.267 435 G C -0.208 174.649 174.900 -0.072 0.000 0.993 435 G CA 0.459 45.512 45.100 -0.079 0.000 0.701 435 G HN 0.264 nan 8.290 nan 0.000 0.524 436 L N 0.213 121.392 121.223 -0.073 0.000 2.421 436 L HA 0.514 4.854 4.340 0.000 0.000 0.263 436 L C 0.463 177.306 176.870 -0.045 0.000 1.122 436 L CA -0.593 54.209 54.840 -0.063 0.000 0.804 436 L CB 0.807 42.824 42.059 -0.069 0.000 1.150 436 L HN 0.234 nan 8.230 nan 0.000 0.457 437 N N 2.961 121.638 118.700 -0.038 0.000 2.678 437 N HA 0.527 5.268 4.740 0.000 0.000 0.231 437 N C 0.236 175.732 175.510 -0.024 0.000 1.038 437 N CA 0.264 53.298 53.050 -0.028 0.000 0.932 437 N CB 0.698 39.170 38.487 -0.024 0.000 1.176 437 N HN 0.909 nan 8.380 nan 0.000 0.511 438 G N 1.485 110.273 108.800 -0.020 0.000 2.520 438 G HA2 -0.162 3.799 3.960 0.000 0.000 0.248 438 G HA3 -0.162 3.799 3.960 0.000 0.000 0.248 438 G C -0.085 174.805 174.900 -0.017 0.000 1.161 438 G CA -0.383 44.707 45.100 -0.015 0.000 0.946 438 G HN 0.740 nan 8.290 nan 0.000 0.565 439 G N -1.351 107.441 108.800 -0.014 0.000 2.730 439 G HA2 0.990 4.951 3.960 0.000 0.000 0.289 439 G HA3 0.990 4.951 3.960 0.000 0.000 0.289 439 G C -0.498 174.394 174.900 -0.014 0.000 1.341 439 G CA 0.699 45.792 45.100 -0.011 0.000 0.932 439 G HN 2.116 nan 8.290 nan 0.000 0.481 440 V N -2.134 117.775 119.914 -0.009 0.000 3.130 440 V HA 0.922 5.042 4.120 0.000 0.000 0.310 440 V C -0.003 176.098 176.094 0.011 0.000 1.158 440 V CA -0.526 61.768 62.300 -0.011 0.000 1.029 440 V CB 1.311 33.116 31.823 -0.030 0.000 1.057 440 V HN 1.335 nan 8.190 nan 0.000 0.436 441 S N 1.055 116.763 115.700 0.014 0.000 2.638 441 S HA 0.976 5.447 4.470 0.000 0.000 0.298 441 S C -0.209 174.420 174.600 0.049 0.000 1.111 441 S CA -0.163 58.063 58.200 0.044 0.000 1.027 441 S CB 1.709 64.931 63.200 0.037 0.000 1.064 441 S HN 2.356 nan 8.310 nan 0.000 0.525 442 A N 1.347 124.238 122.820 0.117 0.000 2.449 442 A HA 0.849 5.169 4.320 0.000 0.000 0.302 442 A C -0.026 177.690 177.584 0.220 0.000 1.048 442 A CA -0.649 51.452 52.037 0.107 0.000 0.708 442 A CB 1.414 20.447 19.000 0.056 0.000 1.274 442 A HN 1.353 nan 8.150 nan 0.000 0.410 443 T N -1.041 113.592 114.554 0.131 0.000 2.926 443 T HA 0.906 5.257 4.350 0.000 0.000 0.289 443 T C 0.047 174.829 174.700 0.137 0.000 1.054 443 T CA -0.293 61.928 62.100 0.202 0.000 1.015 443 T CB 1.932 70.884 68.868 0.141 0.000 1.167 443 T HN 1.846 nan 8.240 nan 0.000 0.526 444 G N -0.651 108.294 108.800 0.243 0.000 2.696 444 G HA2 0.604 4.565 3.960 0.000 0.000 0.295 444 G HA3 0.604 4.565 3.960 0.000 0.000 0.295 444 G C -1.312 173.756 174.900 0.281 0.000 1.398 444 G CA -0.652 44.601 45.100 0.254 0.000 0.920 444 G HN 0.903 nan 8.290 nan 0.000 0.492 445 T N -1.108 113.571 114.554 0.208 0.000 2.912 445 T HA 0.738 5.088 4.350 0.000 0.000 0.299 445 T C -0.955 173.823 174.700 0.130 0.000 1.052 445 T CA -0.359 61.850 62.100 0.183 0.000 0.996 445 T CB 2.111 71.057 68.868 0.130 0.000 1.070 445 T HN 0.777 nan 8.240 nan 0.000 0.465 446 T N 3.451 118.085 114.554 0.134 0.000 2.909 446 T HA 0.696 5.047 4.350 0.000 0.000 0.299 446 T C -1.823 172.921 174.700 0.072 0.000 1.073 446 T CA -0.607 61.532 62.100 0.065 0.000 0.999 446 T CB 1.357 70.250 68.868 0.042 0.000 1.098 446 T HN 0.576 nan 8.240 nan 0.000 0.477 447 L N 4.125 125.385 121.223 0.062 0.000 2.343 447 L HA 0.832 5.173 4.340 0.000 0.000 0.278 447 L C -0.211 176.707 176.870 0.081 0.000 0.996 447 L CA 0.302 55.180 54.840 0.063 0.000 0.831 447 L CB 1.618 43.723 42.059 0.076 0.000 1.232 447 L HN 0.818 nan 8.230 nan 0.000 0.413 448 T N 2.209 116.812 114.554 0.081 0.000 2.645 448 T HA 0.799 5.149 4.350 0.000 0.000 0.300 448 T C -1.636 173.114 174.700 0.083 0.000 1.210 448 T CA -0.012 62.146 62.100 0.095 0.000 1.034 448 T CB 1.483 70.408 68.868 0.096 0.000 1.537 448 T HN 0.722 nan 8.240 nan 0.000 0.492 449 S N -1.817 113.929 115.700 0.078 0.000 2.567 449 S HA 0.585 5.055 4.470 0.000 0.000 0.270 449 S C 0.568 175.188 174.600 0.033 0.000 1.152 449 S CA 0.227 58.460 58.200 0.054 0.000 0.835 449 S CB 0.938 64.179 63.200 0.068 0.000 1.115 449 S HN 1.170 nan 8.310 nan 0.000 0.459 450 G N 1.368 110.174 108.800 0.011 0.000 3.042 450 G HA2 0.279 4.240 3.960 0.000 0.000 0.212 450 G HA3 0.279 4.240 3.960 0.000 0.000 0.212 450 G C 0.245 175.125 174.900 -0.033 0.000 1.166 450 G CA -0.070 45.028 45.100 -0.004 0.000 0.767 450 G HN 0.548 nan 8.290 nan 0.000 0.546 451 R N -0.238 120.235 120.500 -0.045 0.000 2.686 451 R HA 0.354 4.694 4.340 0.000 0.000 0.283 451 R C 1.322 177.551 176.300 -0.118 0.000 0.978 451 R CA -0.694 55.346 56.100 -0.099 0.000 0.897 451 R CB 1.787 32.033 30.300 -0.089 0.000 1.192 451 R HN 0.155 nan 8.270 nan 0.000 0.457 452 I N -1.126 119.287 120.570 -0.262 0.000 2.361 452 I HA -0.144 4.026 4.170 0.000 0.000 0.251 452 I C 0.756 176.899 176.117 0.043 0.000 1.133 452 I CA 1.437 62.578 61.300 -0.265 0.000 1.413 452 I CB -0.186 37.447 38.000 -0.613 0.000 1.073 452 I HN 0.506 nan 8.210 nan 0.000 0.424 453 D N 1.517 121.798 120.400 -0.198 0.000 2.491 453 D HA 0.162 4.802 4.640 0.000 0.000 0.228 453 D C 0.910 177.295 176.300 0.141 0.000 1.183 453 D CA -0.385 53.560 54.000 -0.092 0.000 0.827 453 D CB -0.431 40.051 40.800 -0.530 0.000 0.989 453 D HN 0.301 nan 8.370 nan 0.000 0.494 454 G N 1.176 110.049 108.800 0.122 0.000 2.272 454 G HA2 0.333 4.293 3.960 0.000 0.000 0.247 454 G HA3 0.333 4.293 3.960 0.000 0.000 0.247 454 G C 0.090 175.109 174.900 0.197 0.000 1.272 454 G CA 0.029 45.199 45.100 0.117 0.000 0.921 454 G HN 0.593 nan 8.290 nan 0.000 0.495 455 H N 0.244 119.318 119.070 0.006 0.000 2.990 455 H HA 0.383 4.939 4.556 0.000 0.000 0.336 455 H C -1.118 174.198 175.328 -0.021 0.000 1.306 455 H CA -1.157 54.893 56.048 0.003 0.000 1.118 455 H CB 0.962 30.718 29.762 -0.009 0.000 1.856 455 H HN 0.337 nan 8.280 nan 0.000 0.538 456 N N 0.786 119.481 118.700 -0.008 0.000 2.473 456 N HA 0.311 5.051 4.740 0.000 0.000 0.291 456 N C -0.019 175.414 175.510 -0.128 0.000 1.083 456 N CA -0.041 52.943 53.050 -0.110 0.000 0.951 456 N CB 2.058 40.497 38.487 -0.080 0.000 1.164 456 N HN 0.786 nan 8.380 nan 0.000 0.480 457 T N -2.421 112.024 114.554 -0.182 0.000 2.926 457 T HA 0.476 4.826 4.350 0.000 0.000 0.289 457 T C 0.847 175.404 174.700 -0.238 0.000 1.054 457 T CA -0.608 61.391 62.100 -0.169 0.000 1.015 457 T CB 0.451 69.298 68.868 -0.034 0.000 1.167 457 T HN 0.172 nan 8.240 nan 0.000 0.526 458 F N 0.530 120.503 119.950 0.038 0.000 2.325 458 F HA 0.084 4.611 4.527 0.000 0.000 0.299 458 F C 2.032 177.835 175.800 0.005 0.000 1.090 458 F CA 0.662 58.672 58.000 0.018 0.000 1.392 458 F CB -0.500 38.512 39.000 0.019 0.000 1.053 458 F HN 0.514 nan 8.300 nan 0.000 0.521 459 D N -0.071 120.412 120.400 0.138 0.000 2.117 459 D HA -0.089 4.551 4.640 0.000 0.000 0.198 459 D C 0.367 176.682 176.300 0.025 0.000 0.982 459 D CA 1.182 55.225 54.000 0.071 0.000 0.828 459 D CB -0.145 40.684 40.800 0.049 0.000 0.967 459 D HN 0.290 nan 8.370 nan 0.000 0.464 460 E N -0.280 119.912 120.200 -0.014 0.000 2.914 460 E HA 0.143 4.493 4.350 0.000 0.000 0.246 460 E C -2.008 174.552 176.600 -0.067 0.000 1.146 460 E CA -1.137 55.239 56.400 -0.039 0.000 0.803 460 E CB 2.313 31.977 29.700 -0.058 0.000 1.409 460 E HN 0.008 nan 8.360 nan 0.000 0.392 461 P HA -0.053 nan 4.420 nan 0.000 0.245 461 P C -0.061 177.219 177.300 -0.034 0.000 1.212 461 P CA 0.708 63.762 63.100 -0.078 0.000 0.774 461 P CB 0.409 32.080 31.700 -0.049 0.000 0.999 462 E N -0.957 119.231 120.200 -0.019 0.000 2.968 462 E HA 0.169 4.519 4.350 0.000 0.000 0.202 462 E C 1.442 178.036 176.600 -0.009 0.000 0.979 462 E CA -0.257 56.147 56.400 0.006 0.000 1.192 462 E CB 0.270 29.974 29.700 0.007 0.000 1.059 462 E HN -0.027 nan 8.360 nan 0.000 0.470 463 R N 0.484 120.965 120.500 -0.032 0.000 2.120 463 R HA -0.032 4.309 4.340 0.000 0.000 0.234 463 R C 0.377 176.666 176.300 -0.019 0.000 1.123 463 R CA 1.015 57.088 56.100 -0.045 0.000 0.975 463 R CB 0.387 30.627 30.300 -0.100 0.000 0.866 463 R HN -0.085 nan 8.270 nan 0.000 0.446 464 V N 1.985 121.905 119.914 0.010 0.000 2.409 464 V HA 0.317 4.438 4.120 0.000 0.000 0.290 464 V C -0.988 175.130 176.094 0.039 0.000 1.017 464 V CA -0.753 61.572 62.300 0.041 0.000 0.841 464 V CB 1.375 33.247 31.823 0.082 0.000 1.003 464 V HN 0.305 nan 8.190 nan 0.000 0.426 465 K N 4.108 124.465 120.400 -0.071 0.000 2.579 465 K HA 0.747 5.068 4.320 0.000 0.000 0.284 465 K C -3.381 173.081 176.600 -0.229 0.000 0.990 465 K CA -1.997 54.086 56.287 -0.339 0.000 0.880 465 K CB 1.895 34.222 32.500 -0.289 0.000 1.488 465 K HN 0.248 nan 8.250 nan 0.000 0.425 466 P HA 0.207 nan 4.420 nan 0.000 0.269 466 P C -1.287 176.000 177.300 -0.023 0.000 1.209 466 P CA -0.250 62.799 63.100 -0.085 0.000 0.776 466 P CB 0.991 32.662 31.700 -0.048 0.000 0.876 467 A N 3.522 126.367 122.820 0.041 0.000 2.556 467 A HA 0.720 5.040 4.320 0.000 0.000 0.294 467 A C -2.858 174.798 177.584 0.121 0.000 1.091 467 A CA -1.949 50.128 52.037 0.067 0.000 0.704 467 A CB 0.670 19.709 19.000 0.066 0.000 1.300 467 A HN 0.288 nan 8.150 nan 0.000 0.406 468 P HA 0.260 nan 4.420 nan 0.000 0.266 468 P C -1.063 176.374 177.300 0.230 0.000 1.195 468 P CA 0.477 63.668 63.100 0.152 0.000 0.768 468 P CB 0.095 31.854 31.700 0.097 0.000 0.838 469 F N 3.947 123.974 119.950 0.127 0.000 2.449 469 F HA 0.425 4.952 4.527 0.000 0.000 0.342 469 F C 0.819 176.781 175.800 0.270 0.000 1.127 469 F CA -0.459 57.643 58.000 0.169 0.000 0.975 469 F CB 1.312 40.408 39.000 0.161 0.000 1.146 469 F HN 0.197 nan 8.300 nan 0.000 0.444 470 R N 2.385 122.604 120.500 -0.468 0.000 2.541 470 R HA 0.066 4.406 4.340 0.000 0.000 0.332 470 R C -0.233 175.676 176.300 -0.652 0.000 0.951 470 R CA -0.102 55.750 56.100 -0.412 0.000 1.136 470 R CB 0.307 30.468 30.300 -0.233 0.000 1.449 470 R HN 0.467 nan 8.270 nan 0.000 0.531 471 D N 1.568 121.399 120.400 -0.949 0.000 3.032 471 D HA 0.036 4.676 4.640 0.000 0.000 0.241 471 D C -0.844 175.319 176.300 -0.229 0.000 1.196 471 D CA 0.125 53.816 54.000 -0.515 0.000 0.927 471 D CB -0.337 40.306 40.800 -0.261 0.000 1.129 471 D HN 0.074 nan 8.370 nan 0.000 0.458 472 F N -1.722 118.056 119.950 -0.286 0.000 2.662 472 F HA 0.587 5.114 4.527 0.000 0.000 0.312 472 F C -1.111 174.671 175.800 -0.031 0.000 1.113 472 F CA -1.275 56.695 58.000 -0.049 0.000 0.951 472 F CB 1.295 40.352 39.000 0.094 0.000 1.344 472 F HN -0.431 nan 8.300 nan 0.000 0.462 473 K N 2.235 122.728 120.400 0.154 0.000 2.426 473 K HA 0.585 4.905 4.320 0.000 0.000 0.254 473 K C -1.967 174.764 176.600 0.219 0.000 0.936 473 K CA -0.932 55.388 56.287 0.055 0.000 0.801 473 K CB 2.544 35.060 32.500 0.025 0.000 1.139 473 K HN 0.692 nan 8.250 nan 0.000 0.424 474 L N 3.338 124.674 121.223 0.188 0.000 2.301 474 L HA 0.335 4.675 4.340 0.000 0.000 0.278 474 L C -0.940 175.995 176.870 0.109 0.000 1.022 474 L CA 0.127 55.086 54.840 0.197 0.000 0.854 474 L CB 0.817 43.028 42.059 0.253 0.000 1.226 474 L HN 0.677 nan 8.230 nan 0.000 0.429 475 E N 4.298 124.562 120.200 0.107 0.000 2.260 475 E HA 0.585 4.935 4.350 0.000 0.000 0.266 475 E C 0.338 176.999 176.600 0.103 0.000 0.887 475 E CA 0.029 56.477 56.400 0.080 0.000 0.777 475 E CB 1.120 30.856 29.700 0.059 0.000 1.205 475 E HN 0.877 nan 8.360 nan 0.000 0.414 476 G N 3.232 112.079 108.800 0.078 0.000 2.531 476 G HA2 -0.331 3.629 3.960 0.000 0.000 0.274 476 G HA3 -0.331 3.629 3.960 0.000 0.000 0.274 476 G C 0.609 175.547 174.900 0.063 0.000 1.159 476 G CA -0.054 45.097 45.100 0.084 0.000 0.969 476 G HN 0.901 nan 8.290 nan 0.000 0.554 477 G N -0.435 108.400 108.800 0.058 0.000 3.502 477 G HA2 0.510 4.470 3.960 0.000 0.000 0.267 477 G HA3 0.510 4.470 3.960 0.000 0.000 0.267 477 G C 0.117 174.893 174.900 -0.208 0.000 1.090 477 G CA 0.590 45.642 45.100 -0.079 0.000 0.795 477 G HN 0.811 nan 8.290 nan 0.000 0.535 478 H N -0.412 118.673 119.070 0.026 0.000 2.505 478 H HA 0.535 5.091 4.556 0.001 0.000 0.338 478 H C -0.921 174.442 175.328 0.057 0.000 1.057 478 H CA -0.506 55.563 56.048 0.035 0.000 1.202 478 H CB 2.571 32.355 29.762 0.037 0.000 1.466 478 H HN 0.059 nan 8.280 nan 0.000 0.499 479 L N 3.782 125.097 121.223 0.153 0.000 2.316 479 L HA 0.426 4.766 4.340 0.000 0.000 0.280 479 L C -0.947 176.027 176.870 0.173 0.000 1.006 479 L CA -0.647 54.289 54.840 0.160 0.000 0.836 479 L CB 0.410 42.519 42.059 0.083 0.000 1.221 479 L HN 0.670 nan 8.230 nan 0.000 0.418 480 N N 4.473 123.297 118.700 0.205 0.000 2.408 480 N HA 0.627 5.367 4.740 0.000 0.000 0.280 480 N C -0.898 174.759 175.510 0.244 0.000 1.002 480 N CA -0.273 52.887 53.050 0.184 0.000 0.907 480 N CB 2.200 40.770 38.487 0.138 0.000 1.161 480 N HN 0.610 nan 8.380 nan 0.000 0.488 481 A N 1.211 124.174 122.820 0.237 0.000 2.386 481 A HA 0.631 4.951 4.320 0.000 0.000 0.311 481 A C -0.529 177.230 177.584 0.292 0.000 1.068 481 A CA -0.656 51.588 52.037 0.345 0.000 0.743 481 A CB 1.005 20.210 19.000 0.342 0.000 1.258 481 A HN 0.451 nan 8.150 nan 0.000 0.429 482 S N 2.286 118.207 115.700 0.367 0.000 2.528 482 S HA 0.422 4.893 4.470 0.000 0.000 0.303 482 S C -0.210 174.616 174.600 0.377 0.000 1.123 482 S CA -0.383 57.985 58.200 0.280 0.000 1.138 482 S CB -0.140 63.179 63.200 0.198 0.000 0.984 482 S HN 0.550 nan 8.310 nan 0.000 0.474 483 L N 3.789 125.153 121.223 0.235 0.000 2.426 483 L HA 0.316 4.656 4.340 0.000 0.000 0.271 483 L C -2.177 174.787 176.870 0.157 0.000 1.169 483 L CA -1.917 53.001 54.840 0.129 0.000 0.836 483 L CB -0.152 41.927 42.059 0.032 0.000 1.112 483 L HN 0.245 nan 8.230 nan 0.000 0.465 484 P HA 0.208 nan 4.420 nan 0.000 0.272 484 P C -2.454 174.912 177.300 0.110 0.000 1.240 484 P CA -1.225 61.961 63.100 0.143 0.000 0.791 484 P CB -0.118 31.672 31.700 0.150 0.000 0.978 488 V N 1.619 121.582 119.914 0.080 0.000 2.487 488 V HA 0.802 4.922 4.120 0.000 0.000 0.298 488 V C -0.402 175.740 176.094 0.081 0.000 1.028 488 V CA -0.217 62.139 62.300 0.095 0.000 0.860 488 V CB 1.736 33.599 31.823 0.067 0.000 0.991 488 V HN 1.075 nan 8.190 nan 0.000 0.427 489 T N 3.802 118.400 114.554 0.072 0.000 2.893 489 T HA 0.658 5.009 4.350 0.000 0.000 0.293 489 T C -0.791 173.936 174.700 0.045 0.000 1.027 489 T CA -0.492 61.584 62.100 -0.039 0.000 0.988 489 T CB 1.994 70.667 68.868 -0.324 0.000 1.043 489 T HN 0.334 nan 8.240 nan 0.000 0.461 490 V N 3.993 123.934 119.914 0.045 0.000 2.444 490 V HA 0.501 4.621 4.120 0.000 0.000 0.294 490 V C -0.550 175.550 176.094 0.010 0.000 1.022 490 V CA -0.850 61.476 62.300 0.042 0.000 0.850 490 V CB 1.483 33.352 31.823 0.077 0.000 0.992 490 V HN 0.708 nan 8.190 nan 0.000 0.426 491 L N 4.033 125.236 121.223 -0.034 0.000 2.282 491 L HA 0.608 4.948 4.340 0.000 0.000 0.288 491 L C 0.075 176.904 176.870 -0.068 0.000 1.033 491 L CA -0.294 54.496 54.840 -0.083 0.000 0.807 491 L CB 1.726 43.674 42.059 -0.186 0.000 1.209 491 L HN 0.675 nan 8.230 nan 0.000 0.423 492 E N 4.165 124.326 120.200 -0.064 0.000 2.133 492 E HA 0.478 4.828 4.350 0.000 0.000 0.274 492 E C -1.381 175.118 176.600 -0.168 0.000 0.930 492 E CA -0.603 55.701 56.400 -0.160 0.000 0.770 492 E CB 1.217 30.887 29.700 -0.049 0.000 1.104 492 E HN 0.503 nan 8.360 nan 0.000 0.403 493 L N 4.157 125.237 121.223 -0.239 0.000 2.287 493 L HA 0.410 4.750 4.340 0.000 0.000 0.287 493 L C -0.424 176.359 176.870 -0.145 0.000 1.022 493 L CA -0.658 54.090 54.840 -0.152 0.000 0.814 493 L CB 1.803 43.778 42.059 -0.140 0.000 1.217 493 L HN 0.548 nan 8.230 nan 0.000 0.420 494 T N 2.060 116.565 114.554 -0.081 0.000 2.779 494 T HA 0.501 4.851 4.350 0.000 0.000 0.280 494 T C 0.282 174.957 174.700 -0.042 0.000 0.987 494 T CA -0.523 61.540 62.100 -0.062 0.000 0.966 494 T CB 1.735 70.581 68.868 -0.036 0.000 0.933 494 T HN 0.658 nan 8.240 nan 0.000 0.442 495 A N 2.715 125.509 122.820 -0.043 0.000 2.546 495 A HA 0.628 4.949 4.320 0.000 0.000 0.243 495 A C 1.086 178.658 177.584 -0.019 0.000 1.063 495 A CA 0.675 52.693 52.037 -0.032 0.000 0.757 495 A CB -0.829 18.151 19.000 -0.032 0.000 0.991 495 A HN 1.612 nan 8.150 nan 0.000 0.503 496 G N 0.000 108.791 108.800 -0.014 0.000 5.446 496 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 496 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 496 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 496 G HN 0.000 nan 8.290 nan 0.000 0.925