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 3fwq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ ARMG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 G N 2.350 111.172 108.800 0.038 0.000 2.733 3 G HA2 0.694 4.667 3.960 0.021 0.000 0.297 3 G HA3 0.694 4.667 3.960 0.021 0.000 0.297 3 G C -3.531 171.413 174.900 0.073 0.000 1.452 3 G CA -1.020 44.107 45.100 0.045 0.000 0.940 3 G HN 0.505 nan 8.290 nan 0.000 0.547 4 P HA 0.253 nan 4.420 nan 0.000 0.271 4 P C 0.471 177.888 177.300 0.195 0.000 1.226 4 P CA -0.075 63.128 63.100 0.172 0.000 0.765 4 P CB 1.348 33.133 31.700 0.142 0.000 0.835 5 V N 6.720 126.797 119.914 0.273 0.000 2.740 5 V HA 0.073 4.206 4.120 0.021 0.000 0.303 5 V C -1.387 174.929 176.094 0.370 0.000 1.054 5 V CA -1.001 61.456 62.300 0.261 0.000 1.106 5 V CB -0.201 31.753 31.823 0.218 0.000 0.957 5 V HN 0.606 nan 8.190 nan 0.000 0.486 6 P HA 0.196 nan 4.420 nan 0.000 0.272 6 P C -0.531 176.995 177.300 0.377 0.000 1.223 6 P CA -0.053 63.187 63.100 0.233 0.000 0.784 6 P CB 1.097 32.874 31.700 0.129 0.000 0.923 7 S N 1.239 117.162 115.700 0.373 0.000 2.599 7 S HA 0.675 5.157 4.470 0.021 0.000 0.294 7 S C -0.923 173.876 174.600 0.332 0.000 1.094 7 S CA -0.736 57.738 58.200 0.457 0.000 0.931 7 S CB 0.921 64.496 63.200 0.624 0.000 1.093 7 S HN 0.257 nan 8.310 nan 0.000 0.488 8 R N 1.212 121.907 120.500 0.325 0.000 2.673 8 R HA 0.593 4.945 4.340 0.021 0.000 0.281 8 R C -0.580 175.866 176.300 0.242 0.000 0.991 8 R CA -0.690 55.579 56.100 0.282 0.000 0.896 8 R CB 1.359 31.788 30.300 0.215 0.000 1.201 8 R HN 0.788 nan 8.270 nan 0.000 0.457 9 A N 1.950 124.887 122.820 0.194 0.000 2.511 9 A HA 0.082 4.415 4.320 0.021 0.000 0.242 9 A C 1.319 178.962 177.584 0.098 0.000 1.069 9 A CA 0.101 52.164 52.037 0.043 0.000 0.763 9 A CB 0.251 19.102 19.000 -0.248 0.000 1.001 9 A HN 0.804 nan 8.150 nan 0.000 0.498 10 R N 0.944 121.487 120.500 0.071 0.000 2.148 10 R HA 0.044 4.396 4.340 0.021 0.000 0.223 10 R C 0.370 176.666 176.300 -0.006 0.000 1.088 10 R CA 1.633 57.760 56.100 0.044 0.000 0.985 10 R CB -0.184 30.137 30.300 0.035 0.000 0.880 10 R HN 0.801 nan 8.270 nan 0.000 0.451 11 V N -4.887 114.999 119.914 -0.048 0.000 3.130 11 V HA 0.357 4.490 4.120 0.021 0.000 0.310 11 V C -0.720 175.312 176.094 -0.102 0.000 1.158 11 V CA -1.322 60.841 62.300 -0.228 0.000 1.029 11 V CB 1.305 32.782 31.823 -0.576 0.000 1.057 11 V HN 0.356 nan 8.190 nan 0.000 0.436 12 Y N -0.284 120.066 120.300 0.083 0.000 3.617 12 Y HA -0.262 4.301 4.550 0.021 0.000 0.215 12 Y C 1.601 177.687 175.900 0.309 0.000 1.178 12 Y CA 0.929 59.099 58.100 0.117 0.000 1.517 12 Y CB -3.044 35.350 38.460 -0.110 0.000 1.457 12 Y HN 0.884 nan 8.280 nan 0.000 0.615 13 T N -1.630 113.139 114.554 0.358 0.000 2.720 13 T HA -0.183 4.180 4.350 0.021 0.000 0.268 13 T C 1.144 176.057 174.700 0.355 0.000 1.037 13 T CA 1.750 64.086 62.100 0.394 0.000 1.144 13 T CB 0.011 69.031 68.868 0.254 0.000 0.864 13 T HN 0.523 nan 8.240 nan 0.000 0.444 14 D N 0.756 121.278 120.400 0.203 0.000 2.650 14 D HA 0.193 4.845 4.640 0.021 0.000 0.265 14 D C 1.900 178.123 176.300 -0.128 0.000 1.339 14 D CA 0.082 54.062 54.000 -0.034 0.000 0.816 14 D CB 0.941 41.623 40.800 -0.196 0.000 1.091 14 D HN 0.283 nan 8.370 nan 0.000 0.483 15 V N -0.740 119.250 119.914 0.127 0.000 2.324 15 V HA -0.277 3.856 4.120 0.021 0.000 0.250 15 V C 1.872 177.988 176.094 0.038 0.000 1.060 15 V CA 1.443 63.821 62.300 0.130 0.000 1.042 15 V CB -0.536 31.381 31.823 0.156 0.000 0.650 15 V HN 0.126 nan 8.190 nan 0.000 0.450 16 N N 0.632 119.350 118.700 0.031 0.000 2.188 16 N HA -0.098 4.655 4.740 0.021 0.000 0.184 16 N C 1.941 177.388 175.510 -0.105 0.000 1.018 16 N CA 2.036 55.079 53.050 -0.011 0.000 0.858 16 N CB -0.625 37.794 38.487 -0.114 0.000 0.989 16 N HN 0.628 nan 8.380 nan 0.000 0.426 17 T N 0.763 115.182 114.554 -0.225 0.000 2.720 17 T HA -0.111 4.252 4.350 0.021 0.000 0.268 17 T C 1.239 175.901 174.700 -0.063 0.000 1.037 17 T CA 1.114 63.088 62.100 -0.209 0.000 1.144 17 T CB -0.277 68.391 68.868 -0.334 0.000 0.864 17 T HN 0.371 nan 8.240 nan 0.000 0.444 18 H N 0.812 119.921 119.070 0.064 0.000 2.556 18 H HA 0.252 4.820 4.556 0.021 0.000 0.268 18 H C 1.026 176.386 175.328 0.052 0.000 0.996 18 H CA 0.345 56.426 56.048 0.055 0.000 1.157 18 H CB 0.045 29.830 29.762 0.039 0.000 1.355 18 H HN 0.316 nan 8.280 nan 0.000 0.597 19 R N 0.746 121.343 120.500 0.161 0.000 2.674 19 R HA 0.328 4.680 4.340 0.021 0.000 0.266 19 R C -2.358 174.079 176.300 0.229 0.000 1.016 19 R CA -1.833 54.339 56.100 0.120 0.000 1.062 19 R CB 0.398 30.675 30.300 -0.039 0.000 1.142 19 R HN -0.007 nan 8.270 nan 0.000 0.517 20 P HA 0.009 nan 4.420 nan 0.000 0.269 20 P C 0.046 177.362 177.300 0.026 0.000 1.215 20 P CA -0.168 62.993 63.100 0.102 0.000 0.780 20 P CB 0.617 32.346 31.700 0.049 0.000 0.898 21 R N 2.531 122.942 120.500 -0.148 0.000 2.113 21 R HA -0.228 4.124 4.340 0.021 0.000 0.244 21 R C 1.620 177.368 176.300 -0.920 0.000 1.142 21 R CA 1.940 57.630 56.100 -0.683 0.000 0.953 21 R CB -0.377 29.642 30.300 -0.469 0.000 0.860 21 R HN 0.503 nan 8.270 nan 0.000 0.438 22 E N -0.229 119.720 120.200 -0.418 0.000 2.331 22 E HA -0.256 4.107 4.350 0.021 0.000 0.199 22 E C 1.701 178.182 176.600 -0.199 0.000 1.008 22 E CA 1.059 57.288 56.400 -0.284 0.000 0.843 22 E CB -0.744 28.881 29.700 -0.124 0.000 0.761 22 E HN 0.617 nan 8.360 nan 0.000 0.507 23 Y N 1.479 121.629 120.300 -0.249 0.000 2.293 23 Y HA -0.176 4.388 4.550 0.024 0.000 0.291 23 Y C 1.732 177.576 175.900 -0.093 0.000 1.137 23 Y CA 1.882 59.950 58.100 -0.052 0.000 1.202 23 Y CB 0.001 38.534 38.460 0.122 0.000 0.990 23 Y HN 0.211 nan 8.280 nan 0.000 0.537 24 W N -1.608 119.553 121.300 -0.232 0.000 2.714 24 W HA 0.302 4.973 4.660 0.019 0.000 0.353 24 W C -0.291 175.849 176.519 -0.631 0.000 0.999 24 W CA 0.037 56.869 57.345 -0.854 0.000 1.629 24 W CB -0.412 28.822 29.460 -0.376 0.000 1.106 24 W HN 0.010 nan 8.180 nan 0.000 0.545 25 D N 2.232 122.220 120.400 -0.687 0.000 2.767 25 D HA 0.041 4.694 4.640 0.021 0.000 0.241 25 D C 1.332 177.425 176.300 -0.346 0.000 1.187 25 D CA -0.691 52.952 54.000 -0.595 0.000 0.999 25 D CB -0.587 39.743 40.800 -0.783 0.000 1.042 25 D HN 0.229 nan 8.370 nan 0.000 0.510 26 Y N -0.053 120.164 120.300 -0.137 0.000 2.315 26 Y HA -0.056 4.505 4.550 0.019 0.000 0.288 26 Y C 1.498 177.420 175.900 0.036 0.000 1.154 26 Y CA 0.858 58.951 58.100 -0.011 0.000 1.229 26 Y CB -0.538 37.987 38.460 0.108 0.000 0.980 26 Y HN 0.134 nan 8.280 nan 0.000 0.540 27 E N 0.347 120.365 120.200 -0.305 0.000 2.409 27 E HA -0.085 4.278 4.350 0.021 0.000 0.198 27 E C 1.570 178.128 176.600 -0.071 0.000 1.024 27 E CA 0.987 57.306 56.400 -0.135 0.000 0.861 27 E CB -0.057 29.499 29.700 -0.241 0.000 0.788 27 E HN 0.541 nan 8.360 nan 0.000 0.521 28 S N -0.571 115.071 115.700 -0.097 0.000 2.511 28 S HA -0.023 4.460 4.470 0.021 0.000 0.214 28 S C 0.468 175.047 174.600 -0.034 0.000 0.997 28 S CA -0.337 57.814 58.200 -0.082 0.000 0.908 28 S CB 0.125 63.240 63.200 -0.142 0.000 0.803 28 S HN 0.351 nan 8.310 nan 0.000 0.504 29 H N 2.443 121.471 119.070 -0.071 0.000 2.929 29 H HA 0.191 4.758 4.556 0.018 0.000 0.317 29 H C -0.800 174.500 175.328 -0.047 0.000 1.031 29 H CA 0.409 56.423 56.048 -0.056 0.000 1.466 29 H CB 0.376 30.121 29.762 -0.029 0.000 1.482 29 H HN -0.035 nan 8.280 nan 0.000 0.561 30 V N 7.228 126.834 119.914 -0.512 0.000 2.432 30 V HA 0.009 4.142 4.120 0.021 0.000 0.271 30 V C 0.407 176.161 176.094 -0.566 0.000 1.046 30 V CA -0.667 61.412 62.300 -0.368 0.000 0.945 30 V CB 1.168 32.849 31.823 -0.237 0.000 0.992 30 V HN 0.493 nan 8.190 nan 0.000 0.471 31 V N 4.688 124.416 119.914 -0.309 0.000 2.439 31 V HA 0.128 4.260 4.120 0.021 0.000 0.271 31 V C 0.466 176.178 176.094 -0.638 0.000 1.040 31 V CA -0.166 61.876 62.300 -0.431 0.000 1.002 31 V CB 0.961 32.435 31.823 -0.581 0.000 1.000 31 V HN 0.931 nan 8.190 nan 0.000 0.477 32 E N 4.292 124.211 120.200 -0.467 0.000 2.259 32 E HA 0.283 4.646 4.350 0.021 0.000 0.281 32 E C -1.121 175.238 176.600 -0.402 0.000 1.037 32 E CA -0.089 56.120 56.400 -0.318 0.000 0.854 32 E CB 0.590 30.203 29.700 -0.144 0.000 1.051 32 E HN 0.551 nan 8.360 nan 0.000 0.409 33 W N 2.487 123.796 121.300 0.014 0.000 2.496 33 W HA 0.611 5.276 4.660 0.008 0.000 0.327 33 W C 0.669 177.205 176.519 0.029 0.000 1.086 33 W CA -0.846 56.510 57.345 0.019 0.000 1.222 33 W CB 1.669 31.137 29.460 0.014 0.000 1.304 33 W HN 0.613 nan 8.180 nan 0.000 0.547 34 G N 1.482 110.463 108.800 0.302 0.000 2.491 34 G HA2 0.182 4.154 3.960 0.021 0.000 0.327 34 G HA3 0.182 4.154 3.960 0.021 0.000 0.327 34 G C -0.925 174.108 174.900 0.222 0.000 1.189 34 G CA -0.839 44.396 45.100 0.225 0.000 0.956 34 G HN 0.411 nan 8.290 nan 0.000 0.491 35 N N 0.564 119.355 118.700 0.152 0.000 2.470 35 N HA -0.008 4.744 4.740 0.021 0.000 0.268 35 N C 1.737 177.330 175.510 0.138 0.000 1.136 35 N CA -0.388 52.719 53.050 0.095 0.000 0.961 35 N CB 1.473 39.972 38.487 0.020 0.000 1.067 35 N HN 0.614 nan 8.380 nan 0.000 0.468 36 Q N 2.652 122.522 119.800 0.117 0.000 2.119 36 Q HA -0.135 4.217 4.340 0.021 0.000 0.201 36 Q C -0.084 175.967 176.000 0.085 0.000 0.972 36 Q CA 1.431 57.316 55.803 0.137 0.000 0.847 36 Q CB -0.242 28.529 28.738 0.056 0.000 0.903 36 Q HN 0.526 nan 8.270 nan 0.000 0.433 37 D N 1.403 121.814 120.400 0.017 0.000 2.392 37 D HA -0.064 4.588 4.640 0.021 0.000 0.228 37 D C 0.236 176.493 176.300 -0.071 0.000 1.003 37 D CA 0.622 54.611 54.000 -0.019 0.000 0.917 37 D CB 0.067 40.852 40.800 -0.024 0.000 0.890 37 D HN 0.344 nan 8.370 nan 0.000 0.532 38 D N -0.970 119.340 120.400 -0.149 0.000 2.367 38 D HA -0.003 4.650 4.640 0.021 0.000 0.207 38 D C -0.031 175.969 176.300 -0.501 0.000 1.034 38 D CA 0.247 54.033 54.000 -0.356 0.000 0.861 38 D CB 0.230 40.720 40.800 -0.517 0.000 0.943 38 D HN 0.284 nan 8.370 nan 0.000 0.515 39 Y N 0.750 121.047 120.300 -0.004 0.000 2.364 39 Y HA 0.477 5.041 4.550 0.024 0.000 0.340 39 Y C 0.179 176.067 175.900 -0.019 0.000 0.975 39 Y CA -0.855 57.242 58.100 -0.006 0.000 1.089 39 Y CB 1.577 40.033 38.460 -0.006 0.000 1.192 39 Y HN -0.394 nan 8.280 nan 0.000 0.454 40 Q N 3.809 123.687 119.800 0.130 0.000 2.310 40 Q HA 0.467 4.820 4.340 0.021 0.000 0.270 40 Q C -1.221 174.813 176.000 0.056 0.000 1.025 40 Q CA -0.737 55.102 55.803 0.058 0.000 0.772 40 Q CB 2.486 31.244 28.738 0.032 0.000 1.253 40 Q HN 0.617 nan 8.270 nan 0.000 0.450 41 L N 2.259 123.482 121.223 0.000 0.000 2.416 41 L HA 0.117 4.469 4.340 0.021 0.000 0.272 41 L C 0.900 177.806 176.870 0.060 0.000 1.161 41 L CA -0.182 54.658 54.840 0.001 0.000 0.845 41 L CB 0.474 42.413 42.059 -0.200 0.000 1.119 41 L HN 0.551 nan 8.230 nan 0.000 0.464 42 V N 2.227 122.211 119.914 0.117 0.000 2.521 42 V HA 0.136 4.269 4.120 0.021 0.000 0.239 42 V C 0.486 176.662 176.094 0.136 0.000 1.053 42 V CA 0.717 63.082 62.300 0.108 0.000 1.073 42 V CB -0.090 31.791 31.823 0.097 0.000 0.746 42 V HN 0.967 nan 8.190 nan 0.000 0.476 43 R N 0.133 120.745 120.500 0.188 0.000 2.629 43 R HA 0.432 4.784 4.340 0.021 0.000 0.266 43 R C -1.058 175.350 176.300 0.180 0.000 1.051 43 R CA -0.825 55.379 56.100 0.173 0.000 0.895 43 R CB 1.694 32.049 30.300 0.091 0.000 1.246 43 R HN -0.015 nan 8.270 nan 0.000 0.459 44 K N 2.383 122.826 120.400 0.071 0.000 2.363 44 K HA 0.131 4.464 4.320 0.021 0.000 0.289 44 K C 0.547 177.038 176.600 -0.181 0.000 1.063 44 K CA -0.102 56.031 56.287 -0.257 0.000 0.967 44 K CB 0.500 32.861 32.500 -0.231 0.000 0.987 44 K HN 0.586 nan 8.250 nan 0.000 0.473 45 L N 3.238 124.337 121.223 -0.206 0.000 2.599 45 L HA 0.086 4.439 4.340 0.021 0.000 0.230 45 L C 0.789 177.598 176.870 -0.101 0.000 1.141 45 L CA 0.274 55.052 54.840 -0.104 0.000 0.877 45 L CB -0.386 41.636 42.059 -0.062 0.000 1.009 45 L HN 1.029 nan 8.230 nan 0.000 0.447 46 G N 1.597 110.312 108.800 -0.142 0.000 2.434 46 G HA2 -0.314 3.658 3.960 0.021 0.000 0.224 46 G HA3 -0.314 3.658 3.960 0.021 0.000 0.224 46 G C 0.296 175.176 174.900 -0.035 0.000 0.807 46 G CA -0.058 44.992 45.100 -0.084 0.000 1.113 46 G HN 0.308 nan 8.290 nan 0.000 0.327 47 R N 1.487 121.982 120.500 -0.008 0.000 2.541 47 R HA 0.424 4.777 4.340 0.021 0.000 0.245 47 R C 1.906 178.292 176.300 0.143 0.000 1.154 47 R CA 1.035 57.174 56.100 0.065 0.000 1.179 47 R CB -0.627 29.739 30.300 0.110 0.000 1.189 47 R HN 2.073 nan 8.270 nan 0.000 0.526 48 G N 1.551 110.411 108.800 0.100 0.000 2.246 48 G HA2 -0.362 3.611 3.960 0.021 0.000 0.273 48 G HA3 -0.362 3.611 3.960 0.021 0.000 0.273 48 G C 0.210 175.173 174.900 0.106 0.000 1.055 48 G CA 0.438 45.607 45.100 0.115 0.000 0.851 48 G HN 0.388 nan 8.290 nan 0.000 0.500 49 K N -2.480 117.964 120.400 0.074 0.000 3.012 49 K HA -0.278 4.055 4.320 0.021 0.000 0.259 49 K C 0.558 177.215 176.600 0.096 0.000 0.989 49 K CA 2.015 58.337 56.287 0.057 0.000 0.728 49 K CB -1.875 30.645 32.500 0.034 0.000 1.260 49 K HN 1.027 nan 8.250 nan 0.000 0.480 50 Y N -1.060 119.242 120.300 0.003 0.000 2.436 50 Y HA 0.191 4.762 4.550 0.035 0.000 0.288 50 Y C 0.763 176.669 175.900 0.010 0.000 1.112 50 Y CA 1.185 59.286 58.100 0.002 0.000 1.220 50 Y CB 0.595 39.062 38.460 0.012 0.000 1.073 50 Y HN 0.271 nan 8.280 nan 0.000 0.552 51 S N -1.092 114.668 115.700 0.099 0.000 2.615 51 S HA 0.308 4.790 4.470 0.021 0.000 0.269 51 S C -1.399 173.214 174.600 0.022 0.000 1.161 51 S CA -1.143 57.079 58.200 0.037 0.000 0.817 51 S CB 1.611 64.871 63.200 0.100 0.000 1.131 51 S HN 0.065 nan 8.310 nan 0.000 0.467 52 E N 1.368 121.587 120.200 0.032 0.000 1.936 52 E HA 0.377 4.740 4.350 0.021 0.000 0.267 52 E C -0.939 175.643 176.600 -0.030 0.000 1.076 52 E CA -0.162 56.232 56.400 -0.010 0.000 0.870 52 E CB 1.008 30.821 29.700 0.188 0.000 1.093 52 E HN 0.435 nan 8.360 nan 0.000 0.411 53 V N 4.443 124.231 119.914 -0.211 0.000 2.394 53 V HA 0.424 4.557 4.120 0.021 0.000 0.282 53 V C -0.246 175.635 176.094 -0.356 0.000 1.031 53 V CA -0.484 61.746 62.300 -0.116 0.000 0.881 53 V CB 0.480 32.281 31.823 -0.036 0.000 0.982 53 V HN 0.368 nan 8.190 nan 0.000 0.451 54 F N 1.659 121.640 119.950 0.052 0.000 2.577 54 F HA 0.485 5.019 4.527 0.012 0.000 0.318 54 F C 0.321 176.144 175.800 0.038 0.000 1.065 54 F CA -0.735 57.290 58.000 0.041 0.000 0.929 54 F CB 1.785 40.808 39.000 0.038 0.000 1.237 54 F HN 0.410 nan 8.300 nan 0.000 0.468 55 E N 1.447 121.782 120.200 0.227 0.000 2.283 55 E HA 0.700 5.063 4.350 0.021 0.000 0.278 55 E C -1.247 175.453 176.600 0.167 0.000 1.027 55 E CA -0.413 56.076 56.400 0.148 0.000 0.843 55 E CB 1.287 31.045 29.700 0.095 0.000 1.062 55 E HN 0.733 nan 8.360 nan 0.000 0.401 56 A N 4.346 127.247 122.820 0.136 0.000 2.539 56 A HA 0.558 4.891 4.320 0.021 0.000 0.296 56 A C -1.148 176.524 177.584 0.146 0.000 1.073 56 A CA -0.726 51.392 52.037 0.135 0.000 0.700 56 A CB 1.007 20.086 19.000 0.131 0.000 1.296 56 A HN 0.614 nan 8.150 nan 0.000 0.405 57 I N 1.852 122.505 120.570 0.139 0.000 2.339 57 I HA 0.217 4.400 4.170 0.021 0.000 0.290 57 I C 0.014 176.218 176.117 0.144 0.000 0.994 57 I CA -0.650 60.725 61.300 0.126 0.000 1.191 57 I CB 1.562 39.608 38.000 0.077 0.000 1.343 57 I HN 0.647 nan 8.210 nan 0.000 0.458 58 N N 7.091 125.888 118.700 0.162 0.000 2.402 58 N HA 0.086 4.838 4.740 0.021 0.000 0.259 58 N C 0.972 176.437 175.510 -0.075 0.000 1.167 58 N CA -0.110 52.934 53.050 -0.009 0.000 0.949 58 N CB 0.511 39.052 38.487 0.089 0.000 1.212 58 N HN 0.658 nan 8.380 nan 0.000 0.493 59 I N 0.917 121.415 120.570 -0.119 0.000 2.614 59 I HA -0.114 4.069 4.170 0.021 0.000 0.258 59 I C 1.538 177.608 176.117 -0.079 0.000 1.189 59 I CA 1.172 62.428 61.300 -0.074 0.000 1.462 59 I CB -0.692 37.270 38.000 -0.063 0.000 1.092 59 I HN 0.401 nan 8.210 nan 0.000 0.442 60 T N -0.004 114.475 114.554 -0.124 0.000 3.007 60 T HA -0.058 4.304 4.350 0.021 0.000 0.270 60 T C 1.216 175.882 174.700 -0.055 0.000 1.107 60 T CA 1.302 63.346 62.100 -0.093 0.000 1.118 60 T CB -0.592 68.204 68.868 -0.120 0.000 0.889 60 T HN 0.697 nan 8.240 nan 0.000 0.506 61 N N -0.057 118.617 118.700 -0.044 0.000 2.116 61 N HA 0.130 4.883 4.740 0.021 0.000 0.230 61 N C 0.223 175.734 175.510 0.002 0.000 1.326 61 N CA -0.199 52.842 53.050 -0.014 0.000 0.867 61 N CB -0.302 38.184 38.487 -0.002 0.000 1.174 61 N HN 0.164 nan 8.380 nan 0.000 0.506 62 N N -0.136 118.564 118.700 -0.000 0.000 2.946 62 N HA -0.208 4.545 4.740 0.021 0.000 0.228 62 N C -0.801 174.734 175.510 0.040 0.000 0.873 62 N CA 1.368 54.428 53.050 0.016 0.000 1.029 62 N CB -1.007 37.488 38.487 0.013 0.000 1.047 62 N HN 0.649 nan 8.380 nan 0.000 0.612 63 E N 1.336 121.566 120.200 0.050 0.000 2.398 63 E HA 0.151 4.513 4.350 0.021 0.000 0.263 63 E C 0.284 176.953 176.600 0.115 0.000 1.046 63 E CA 0.135 56.581 56.400 0.077 0.000 0.908 63 E CB 0.718 30.463 29.700 0.075 0.000 0.963 63 E HN 0.077 nan 8.360 nan 0.000 0.431 64 K N 1.376 121.863 120.400 0.144 0.000 2.298 64 K HA 0.252 4.585 4.320 0.021 0.000 0.280 64 K C -0.522 176.178 176.600 0.168 0.000 1.032 64 K CA -0.370 56.017 56.287 0.165 0.000 0.958 64 K CB 0.810 33.435 32.500 0.209 0.000 0.978 64 K HN 0.305 nan 8.250 nan 0.000 0.472 65 V N -0.667 119.335 119.914 0.147 0.000 2.962 65 V HA 0.497 4.630 4.120 0.021 0.000 0.313 65 V C -0.520 175.636 176.094 0.103 0.000 1.099 65 V CA -1.132 61.245 62.300 0.127 0.000 0.971 65 V CB 1.882 33.780 31.823 0.124 0.000 1.028 65 V HN 0.360 nan 8.190 nan 0.000 0.430 66 V N 3.275 123.261 119.914 0.119 0.000 2.407 66 V HA 0.513 4.645 4.120 0.021 0.000 0.278 66 V C -0.065 176.127 176.094 0.163 0.000 1.037 66 V CA -0.260 62.130 62.300 0.149 0.000 0.900 66 V CB 1.548 33.468 31.823 0.161 0.000 0.983 66 V HN 0.769 nan 8.190 nan 0.000 0.459 67 V N 5.834 125.842 119.914 0.157 0.000 2.409 67 V HA 0.446 4.579 4.120 0.021 0.000 0.291 67 V C -0.033 176.201 176.094 0.234 0.000 1.020 67 V CA -0.808 61.556 62.300 0.106 0.000 0.848 67 V CB 1.688 33.526 31.823 0.026 0.000 0.990 67 V HN 0.855 nan 8.190 nan 0.000 0.430 68 K N 5.680 126.209 120.400 0.214 0.000 2.274 68 K HA 0.624 4.956 4.320 0.021 0.000 0.262 68 K C -1.098 175.611 176.600 0.183 0.000 0.961 68 K CA -0.623 55.813 56.287 0.249 0.000 0.833 68 K CB 1.276 33.970 32.500 0.324 0.000 1.102 68 K HN 0.634 nan 8.250 nan 0.000 0.436 69 I N 5.898 126.593 120.570 0.207 0.000 2.297 69 I HA 0.129 4.311 4.170 0.021 0.000 0.291 69 I C -0.419 175.772 176.117 0.124 0.000 1.033 69 I CA -0.946 60.444 61.300 0.150 0.000 1.253 69 I CB 0.815 38.913 38.000 0.164 0.000 1.396 69 I HN 0.460 nan 8.210 nan 0.000 0.476 70 L N 7.509 128.793 121.223 0.102 0.000 2.455 70 L HA 0.092 4.445 4.340 0.021 0.000 0.272 70 L C 0.628 177.530 176.870 0.054 0.000 1.174 70 L CA -0.016 54.873 54.840 0.081 0.000 0.869 70 L CB -0.048 42.060 42.059 0.083 0.000 1.130 70 L HN 0.534 nan 8.230 nan 0.000 0.474 71 K N 3.917 124.331 120.400 0.024 0.000 2.451 71 K HA 0.160 4.493 4.320 0.021 0.000 0.280 71 K C -2.232 174.375 176.600 0.011 0.000 1.020 71 K CA -1.348 54.940 56.287 0.001 0.000 1.008 71 K CB -0.344 32.128 32.500 -0.047 0.000 0.917 71 K HN 0.319 nan 8.250 nan 0.000 0.478 72 P HA -0.098 nan 4.420 nan 0.000 0.252 72 P C -0.103 177.209 177.300 0.020 0.000 1.183 72 P CA -0.064 63.050 63.100 0.023 0.000 0.973 72 P CB 0.060 31.771 31.700 0.018 0.000 0.990 73 V N 1.099 121.031 119.914 0.030 0.000 3.284 73 V HA 0.509 4.642 4.120 0.021 0.000 0.309 73 V C 0.487 176.608 176.094 0.046 0.000 1.190 73 V CA -1.496 60.823 62.300 0.031 0.000 1.038 73 V CB 0.917 32.757 31.823 0.028 0.000 1.198 73 V HN 0.134 nan 8.190 nan 0.000 0.465 74 K N 0.397 120.827 120.400 0.050 0.000 2.469 74 K HA 0.094 4.426 4.320 0.021 0.000 0.274 74 K C 1.061 177.708 176.600 0.079 0.000 0.983 74 K CA 0.225 56.549 56.287 0.063 0.000 0.974 74 K CB 0.470 33.011 32.500 0.069 0.000 0.913 74 K HN 0.627 nan 8.250 nan 0.000 0.493 75 K N 2.156 122.608 120.400 0.087 0.000 2.147 75 K HA -0.223 4.110 4.320 0.021 0.000 0.205 75 K C 1.888 178.567 176.600 0.131 0.000 1.049 75 K CA 1.364 57.715 56.287 0.107 0.000 0.936 75 K CB -0.022 32.539 32.500 0.101 0.000 0.722 75 K HN 0.432 nan 8.250 nan 0.000 0.446 76 K N 1.915 122.400 120.400 0.141 0.000 2.026 76 K HA -0.140 4.192 4.320 0.021 0.000 0.208 76 K C 1.774 178.493 176.600 0.198 0.000 1.048 76 K CA 1.462 57.878 56.287 0.214 0.000 0.929 76 K CB 0.127 32.752 32.500 0.207 0.000 0.713 76 K HN -0.002 nan 8.250 nan 0.000 0.439 77 K N 0.177 120.644 120.400 0.111 0.000 2.288 77 K HA -0.011 4.321 4.320 0.021 0.000 0.201 77 K C 2.000 178.609 176.600 0.015 0.000 1.048 77 K CA 0.857 57.166 56.287 0.037 0.000 0.956 77 K CB 0.050 32.574 32.500 0.039 0.000 0.746 77 K HN 0.199 nan 8.250 nan 0.000 0.461 78 I N 1.152 121.755 120.570 0.056 0.000 2.286 78 I HA -0.248 3.935 4.170 0.021 0.000 0.245 78 I C 2.095 178.236 176.117 0.040 0.000 1.104 78 I CA 1.200 62.533 61.300 0.055 0.000 1.397 78 I CB -0.124 37.930 38.000 0.090 0.000 1.072 78 I HN 0.043 nan 8.210 nan 0.000 0.417 79 K N 0.515 120.969 120.400 0.090 0.000 2.063 79 K HA -0.237 4.095 4.320 0.021 0.000 0.208 79 K C 2.277 178.906 176.600 0.049 0.000 1.048 79 K CA 1.445 57.808 56.287 0.126 0.000 0.928 79 K CB -0.254 32.405 32.500 0.265 0.000 0.713 79 K HN 0.215 nan 8.250 nan 0.000 0.442 80 R N 1.482 121.916 120.500 -0.110 0.000 2.082 80 R HA -0.217 4.135 4.340 0.021 0.000 0.234 80 R C 2.263 178.436 176.300 -0.211 0.000 1.136 80 R CA 2.074 57.897 56.100 -0.461 0.000 0.935 80 R CB -0.158 29.671 30.300 -0.785 0.000 0.842 80 R HN 0.236 nan 8.270 nan 0.000 0.430 81 E N 0.107 120.223 120.200 -0.140 0.000 2.058 81 E HA -0.214 4.148 4.350 0.021 0.000 0.194 81 E C 2.070 178.617 176.600 -0.088 0.000 0.997 81 E CA 1.631 57.983 56.400 -0.079 0.000 0.801 81 E CB -0.118 29.584 29.700 0.004 0.000 0.746 81 E HN 0.424 nan 8.360 nan 0.000 0.450 82 I N 0.691 121.205 120.570 -0.093 0.000 2.163 82 I HA -0.277 3.906 4.170 0.021 0.000 0.243 82 I C 2.558 178.550 176.117 -0.208 0.000 1.085 82 I CA 1.242 62.459 61.300 -0.139 0.000 1.347 82 I CB -0.166 37.744 38.000 -0.150 0.000 1.044 82 I HN 0.045 nan 8.210 nan 0.000 0.408 83 K N 1.355 121.610 120.400 -0.241 0.000 2.057 83 K HA -0.123 4.209 4.320 0.021 0.000 0.207 83 K C 1.859 178.378 176.600 -0.136 0.000 1.049 83 K CA 1.613 57.749 56.287 -0.251 0.000 0.931 83 K CB -0.377 32.047 32.500 -0.128 0.000 0.714 83 K HN 0.254 nan 8.250 nan 0.000 0.440 84 I N 0.254 120.736 120.570 -0.148 0.000 2.127 84 I HA -0.316 3.867 4.170 0.021 0.000 0.241 84 I C 2.124 178.057 176.117 -0.307 0.000 1.075 84 I CA 1.289 62.410 61.300 -0.300 0.000 1.334 84 I CB -0.250 37.506 38.000 -0.407 0.000 1.040 84 I HN 0.142 nan 8.210 nan 0.000 0.405 85 L N 0.209 121.273 121.223 -0.265 0.000 2.046 85 L HA -0.227 4.125 4.340 0.021 0.000 0.208 85 L C 2.503 179.270 176.870 -0.171 0.000 1.077 85 L CA 1.508 56.195 54.840 -0.255 0.000 0.747 85 L CB -0.563 41.432 42.059 -0.105 0.000 0.896 85 L HN 0.256 nan 8.230 nan 0.000 0.432 86 E N -0.063 120.051 120.200 -0.143 0.000 2.077 86 E HA -0.206 4.156 4.350 0.021 0.000 0.193 86 E C 1.929 178.491 176.600 -0.064 0.000 0.989 86 E CA 1.251 57.593 56.400 -0.097 0.000 0.800 86 E CB -0.059 29.575 29.700 -0.110 0.000 0.746 86 E HN 0.447 nan 8.360 nan 0.000 0.452 87 N N 0.458 119.100 118.700 -0.096 0.000 2.166 87 N HA -0.112 4.641 4.740 0.021 0.000 0.186 87 N C 1.615 177.154 175.510 0.047 0.000 1.019 87 N CA 0.880 53.917 53.050 -0.022 0.000 0.856 87 N CB -0.056 38.320 38.487 -0.185 0.000 0.993 87 N HN 0.165 nan 8.380 nan 0.000 0.426 88 L N 0.089 121.279 121.223 -0.055 0.000 2.558 88 L HA 0.123 4.475 4.340 0.021 0.000 0.225 88 L C 0.988 177.864 176.870 0.009 0.000 1.128 88 L CA -0.167 54.674 54.840 0.002 0.000 0.868 88 L CB 0.065 41.958 42.059 -0.276 0.000 1.006 88 L HN 0.046 nan 8.230 nan 0.000 0.454 89 R N 0.482 120.963 120.500 -0.032 0.000 2.583 89 R HA 0.054 4.407 4.340 0.021 0.000 0.274 89 R C 1.178 177.463 176.300 -0.024 0.000 0.998 89 R CA 1.218 57.298 56.100 -0.034 0.000 1.081 89 R CB 0.210 30.500 30.300 -0.017 0.000 0.940 89 R HN 0.335 nan 8.270 nan 0.000 0.413 90 G N 2.263 111.021 108.800 -0.071 0.000 2.299 90 G HA2 -0.264 3.708 3.960 0.021 0.000 0.237 90 G HA3 -0.264 3.708 3.960 0.021 0.000 0.237 90 G C 0.476 175.232 174.900 -0.241 0.000 1.027 90 G CA -0.050 44.990 45.100 -0.099 0.000 0.619 90 G HN 0.974 nan 8.290 nan 0.000 0.513 91 G N 1.402 109.943 108.800 -0.431 0.000 2.699 91 G HA2 0.472 4.445 3.960 0.021 0.000 0.246 91 G HA3 0.472 4.445 3.960 0.021 0.000 0.246 91 G C -1.522 173.002 174.900 -0.626 0.000 1.219 91 G CA 0.160 44.614 45.100 -1.076 0.000 0.866 91 G HN 0.421 nan 8.290 nan 0.000 0.572 92 P HA 0.110 nan 4.420 nan 0.000 0.271 92 P C -0.330 176.832 177.300 -0.230 0.000 1.226 92 P CA -0.248 62.660 63.100 -0.320 0.000 0.765 92 P CB 0.662 32.200 31.700 -0.270 0.000 0.835 93 N N 0.715 119.318 118.700 -0.161 0.000 2.714 93 N HA -0.176 4.576 4.740 0.021 0.000 0.250 93 N C -0.354 175.119 175.510 -0.063 0.000 1.117 93 N CA 0.999 53.981 53.050 -0.113 0.000 0.719 93 N CB -1.912 36.492 38.487 -0.137 0.000 1.081 93 N HN 0.555 nan 8.380 nan 0.000 0.557 94 I N 0.892 121.424 120.570 -0.064 0.000 2.378 94 I HA 0.306 4.489 4.170 0.021 0.000 0.291 94 I C 1.089 177.195 176.117 -0.018 0.000 0.992 94 I CA -0.966 60.347 61.300 0.022 0.000 1.154 94 I CB 1.609 39.583 38.000 -0.045 0.000 1.315 94 I HN 0.031 nan 8.210 nan 0.000 0.448 95 I N 5.502 126.091 120.570 0.031 0.000 2.989 95 I HA -0.132 4.050 4.170 0.021 0.000 0.311 95 I C 0.266 176.398 176.117 0.025 0.000 1.221 95 I CA 1.049 62.328 61.300 -0.034 0.000 1.449 95 I CB 0.504 38.379 38.000 -0.209 0.000 1.325 95 I HN 0.592 nan 8.210 nan 0.000 0.557 96 T N 9.042 123.651 114.554 0.092 0.000 2.729 96 T HA 0.281 4.644 4.350 0.021 0.000 0.296 96 T C -0.210 174.656 174.700 0.277 0.000 0.928 96 T CA -0.407 61.765 62.100 0.119 0.000 1.045 96 T CB 0.578 69.489 68.868 0.070 0.000 0.902 96 T HN 0.401 nan 8.240 nan 0.000 0.500 97 L N 3.596 124.938 121.223 0.199 0.000 2.349 97 L HA 0.583 4.935 4.340 0.021 0.000 0.275 97 L C 0.841 177.686 176.870 -0.042 0.000 1.115 97 L CA 0.314 55.180 54.840 0.043 0.000 0.820 97 L CB 0.541 42.583 42.059 -0.029 0.000 1.135 97 L HN 0.700 nan 8.230 nan 0.000 0.445 98 A N 3.170 125.917 122.820 -0.122 0.000 2.026 98 A HA 0.313 4.645 4.320 0.021 0.000 0.201 98 A C 0.312 177.861 177.584 -0.058 0.000 1.318 98 A CA 0.206 52.212 52.037 -0.053 0.000 0.857 98 A CB 0.039 19.034 19.000 -0.009 0.000 0.939 98 A HN 0.699 nan 8.150 nan 0.000 0.476 99 D N -1.431 118.882 120.400 -0.146 0.000 2.623 99 D HA 0.532 5.185 4.640 0.021 0.000 0.241 99 D C -1.951 174.251 176.300 -0.163 0.000 1.241 99 D CA -0.243 53.700 54.000 -0.094 0.000 0.788 99 D CB 1.768 42.571 40.800 0.005 0.000 1.413 99 D HN 0.063 nan 8.370 nan 0.000 0.429 100 I N 1.430 121.952 120.570 -0.079 0.000 2.447 100 I HA 0.446 4.629 4.170 0.021 0.000 0.287 100 I C -0.490 175.756 176.117 0.215 0.000 1.023 100 I CA -0.664 60.600 61.300 -0.060 0.000 1.083 100 I CB 2.037 39.886 38.000 -0.252 0.000 1.245 100 I HN 0.013 nan 8.210 nan 0.000 0.434 101 V N 4.788 124.876 119.914 0.291 0.000 3.007 101 V HA 0.525 4.658 4.120 0.021 0.000 0.311 101 V C -0.520 175.739 176.094 0.275 0.000 1.120 101 V CA -0.948 61.561 62.300 0.349 0.000 0.980 101 V CB 2.578 34.490 31.823 0.148 0.000 1.033 101 V HN 0.570 nan 8.190 nan 0.000 0.429 102 K N 1.727 122.139 120.400 0.020 0.000 2.164 102 K HA 0.381 4.713 4.320 0.021 0.000 0.258 102 K C -0.552 175.996 176.600 -0.086 0.000 0.951 102 K CA -0.458 55.752 56.287 -0.130 0.000 0.844 102 K CB 1.289 33.515 32.500 -0.458 0.000 1.099 102 K HN 0.774 nan 8.250 nan 0.000 0.435 103 D N 4.113 124.477 120.400 -0.060 0.000 2.351 103 D HA 0.103 4.756 4.640 0.021 0.000 0.251 103 D C -1.776 174.482 176.300 -0.070 0.000 1.137 103 D CA -1.825 52.141 54.000 -0.056 0.000 0.879 103 D CB 1.521 42.294 40.800 -0.044 0.000 1.181 103 D HN 0.311 nan 8.370 nan 0.000 0.448 104 P HA -0.034 nan 4.420 nan 0.000 0.225 104 P C 0.867 178.136 177.300 -0.051 0.000 1.156 104 P CA 0.418 63.480 63.100 -0.064 0.000 0.787 104 P CB 0.392 32.060 31.700 -0.053 0.000 0.802 105 V N -1.912 117.976 119.914 -0.044 0.000 3.444 105 V HA 0.228 4.361 4.120 0.021 0.000 0.308 105 V C 1.086 177.164 176.094 -0.026 0.000 1.371 105 V CA 0.624 62.904 62.300 -0.033 0.000 1.141 105 V CB -0.396 31.408 31.823 -0.031 0.000 1.037 105 V HN 0.034 nan 8.190 nan 0.000 0.433 106 S N -1.105 114.577 115.700 -0.030 0.000 2.483 106 S HA 0.179 4.662 4.470 0.021 0.000 0.280 106 S C 0.698 175.284 174.600 -0.024 0.000 1.059 106 S CA -0.484 57.704 58.200 -0.019 0.000 1.359 106 S CB 0.422 63.617 63.200 -0.008 0.000 1.171 106 S HN 0.294 nan 8.310 nan 0.000 0.625 107 R N 2.136 122.610 120.500 -0.043 0.000 3.516 107 R HA -0.112 4.240 4.340 0.021 0.000 0.271 107 R C -1.002 175.275 176.300 -0.037 0.000 1.098 107 R CA 0.909 56.973 56.100 -0.059 0.000 0.732 107 R CB -2.980 27.288 30.300 -0.054 0.000 1.152 107 R HN 0.504 nan 8.270 nan 0.000 0.455 108 T N 1.488 116.030 114.554 -0.020 0.000 2.794 108 T HA 0.451 4.813 4.350 0.021 0.000 0.280 108 T C -2.222 172.497 174.700 0.032 0.000 0.987 108 T CA -1.402 60.707 62.100 0.014 0.000 0.993 108 T CB 2.530 71.414 68.868 0.026 0.000 0.939 108 T HN -0.029 nan 8.240 nan 0.000 0.449 109 P HA 0.421 nan 4.420 nan 0.000 0.271 109 P C -1.295 176.075 177.300 0.117 0.000 1.216 109 P CA -0.434 62.762 63.100 0.159 0.000 0.776 109 P CB 0.620 32.456 31.700 0.227 0.000 0.881 110 A N 4.012 126.900 122.820 0.114 0.000 2.371 110 A HA 0.663 4.996 4.320 0.021 0.000 0.311 110 A C -0.697 176.867 177.584 -0.034 0.000 1.068 110 A CA -0.832 51.229 52.037 0.040 0.000 0.744 110 A CB 0.947 19.949 19.000 0.003 0.000 1.239 110 A HN 0.474 nan 8.150 nan 0.000 0.435 111 L N 2.305 123.463 121.223 -0.107 0.000 2.317 111 L HA 0.591 4.944 4.340 0.021 0.000 0.281 111 L C -0.749 175.801 176.870 -0.534 0.000 1.024 111 L CA -0.984 53.647 54.840 -0.350 0.000 0.810 111 L CB 1.859 43.681 42.059 -0.396 0.000 1.240 111 L HN 0.435 nan 8.230 nan 0.000 0.427 112 V N 3.101 122.615 119.914 -0.668 0.000 2.417 112 V HA 0.475 4.608 4.120 0.021 0.000 0.291 112 V C -0.493 175.231 176.094 -0.616 0.000 1.024 112 V CA -0.395 61.568 62.300 -0.561 0.000 0.861 112 V CB 1.381 32.857 31.823 -0.578 0.000 0.985 112 V HN 0.380 nan 8.190 nan 0.000 0.436 113 F N 1.236 121.160 119.950 -0.043 0.000 2.598 113 F HA 0.629 5.167 4.527 0.017 0.000 0.327 113 F C 0.563 176.369 175.800 0.011 0.000 1.057 113 F CA -1.154 56.840 58.000 -0.010 0.000 0.957 113 F CB 1.291 40.293 39.000 0.004 0.000 1.278 113 F HN 0.354 nan 8.300 nan 0.000 0.484 114 E N -0.591 119.758 120.200 0.247 0.000 2.435 114 E HA 0.001 4.364 4.350 0.021 0.000 0.256 114 E C -0.774 175.920 176.600 0.156 0.000 1.245 114 E CA 0.063 56.563 56.400 0.166 0.000 0.989 114 E CB 0.055 29.832 29.700 0.128 0.000 0.983 114 E HN 0.500 nan 8.360 nan 0.000 0.480 115 H N -0.273 118.831 119.070 0.056 0.000 3.187 115 H HA 0.161 4.730 4.556 0.022 0.000 0.286 115 H C -1.060 174.280 175.328 0.020 0.000 0.944 115 H CA 0.249 56.319 56.048 0.036 0.000 1.429 115 H CB -0.025 29.742 29.762 0.010 0.000 1.483 115 H HN -0.001 nan 8.280 nan 0.000 0.555 116 V N 6.057 125.790 119.914 -0.300 0.000 2.577 116 V HA 0.173 4.306 4.120 0.021 0.000 0.303 116 V C -0.584 175.357 176.094 -0.253 0.000 1.042 116 V CA -1.100 61.087 62.300 -0.188 0.000 0.872 116 V CB 1.933 33.702 31.823 -0.089 0.000 0.998 116 V HN 0.832 nan 8.190 nan 0.000 0.423 117 N N 2.755 121.375 118.700 -0.133 0.000 2.438 117 N HA 0.330 5.083 4.740 0.021 0.000 0.282 117 N C -0.265 175.226 175.510 -0.032 0.000 1.037 117 N CA -0.272 52.742 53.050 -0.059 0.000 0.942 117 N CB 0.677 39.194 38.487 0.050 0.000 1.136 117 N HN 0.638 nan 8.380 nan 0.000 0.481 118 N N 0.670 119.350 118.700 -0.033 0.000 2.406 118 N HA 0.142 4.895 4.740 0.021 0.000 0.269 118 N C -0.961 174.532 175.510 -0.029 0.000 1.210 118 N CA 0.289 53.315 53.050 -0.040 0.000 0.966 118 N CB 0.235 38.697 38.487 -0.042 0.000 1.293 118 N HN 0.361 nan 8.380 nan 0.000 0.491 119 T N 0.440 114.973 114.554 -0.036 0.000 3.066 119 T HA 0.082 4.445 4.350 0.021 0.000 0.318 119 T C -0.905 173.756 174.700 -0.065 0.000 0.979 119 T CA -0.780 61.301 62.100 -0.031 0.000 1.025 119 T CB 1.146 70.027 68.868 0.022 0.000 1.002 119 T HN 0.281 nan 8.240 nan 0.000 0.453 120 D N 1.557 121.894 120.400 -0.106 0.000 2.345 120 D HA 0.122 4.774 4.640 0.021 0.000 0.247 120 D C 0.474 176.730 176.300 -0.074 0.000 1.108 120 D CA -0.469 53.426 54.000 -0.175 0.000 0.894 120 D CB 0.732 41.332 40.800 -0.333 0.000 1.203 120 D HN 0.293 nan 8.370 nan 0.000 0.430 121 F N 3.871 123.648 119.950 -0.288 0.000 2.365 121 F HA -0.047 4.492 4.527 0.020 0.000 0.300 121 F C 2.204 177.836 175.800 -0.280 0.000 1.090 121 F CA 0.907 58.741 58.000 -0.277 0.000 1.408 121 F CB -0.062 38.734 39.000 -0.339 0.000 1.060 121 F HN 0.436 nan 8.300 nan 0.000 0.534 122 K N 0.253 120.457 120.400 -0.326 0.000 2.032 122 K HA -0.217 4.116 4.320 0.021 0.000 0.209 122 K C 1.634 178.259 176.600 0.042 0.000 1.048 122 K CA 1.812 57.938 56.287 -0.269 0.000 0.927 122 K CB -0.310 32.172 32.500 -0.030 0.000 0.712 122 K HN 0.351 nan 8.250 nan 0.000 0.441 123 Q N 0.140 119.941 119.800 0.001 0.000 2.415 123 Q HA -0.024 4.329 4.340 0.021 0.000 0.206 123 Q C 1.234 177.252 176.000 0.031 0.000 0.946 123 Q CA 0.058 55.882 55.803 0.035 0.000 0.951 123 Q CB 0.396 29.140 28.738 0.011 0.000 1.026 123 Q HN 0.228 nan 8.270 nan 0.000 0.510 124 L N -1.732 119.504 121.223 0.022 0.000 2.624 124 L HA 0.026 4.379 4.340 0.021 0.000 0.222 124 L C 1.719 178.589 176.870 0.000 0.000 1.046 124 L CA 0.427 55.287 54.840 0.033 0.000 0.872 124 L CB -0.004 42.112 42.059 0.095 0.000 1.190 124 L HN 0.251 nan 8.230 nan 0.000 0.487 125 Y N -1.607 118.394 120.300 -0.499 0.000 2.616 125 Y HA 0.072 4.635 4.550 0.022 0.000 0.296 125 Y C 1.218 176.970 175.900 -0.246 0.000 1.154 125 Y CA 0.148 57.882 58.100 -0.610 0.000 1.325 125 Y CB -0.253 37.394 38.460 -1.356 0.000 1.007 125 Y HN 0.192 nan 8.280 nan 0.000 0.542 126 Q N 0.899 120.527 119.800 -0.286 0.000 2.247 126 Q HA 0.153 4.506 4.340 0.021 0.000 0.204 126 Q C 0.199 176.139 176.000 -0.101 0.000 0.872 126 Q CA 0.461 56.091 55.803 -0.289 0.000 0.951 126 Q CB 0.890 29.463 28.738 -0.276 0.000 1.099 126 Q HN 0.572 nan 8.270 nan 0.000 0.501 127 T N -0.900 113.637 114.554 -0.028 0.000 3.403 127 T HA 0.232 4.595 4.350 0.021 0.000 0.308 127 T C -0.198 174.553 174.700 0.084 0.000 0.952 127 T CA -0.233 61.885 62.100 0.030 0.000 0.970 127 T CB 0.477 69.363 68.868 0.031 0.000 1.189 127 T HN -0.071 nan 8.240 nan 0.000 0.528 128 L N 3.206 124.492 121.223 0.105 0.000 2.334 128 L HA 0.660 5.013 4.340 0.021 0.000 0.272 128 L C 0.712 177.691 176.870 0.181 0.000 1.020 128 L CA -0.329 54.617 54.840 0.177 0.000 0.812 128 L CB 1.547 43.767 42.059 0.268 0.000 1.264 128 L HN 0.311 nan 8.230 nan 0.000 0.439 129 T N -1.348 113.325 114.554 0.198 0.000 2.855 129 T HA 0.022 4.385 4.350 0.021 0.000 0.314 129 T C 0.854 175.672 174.700 0.195 0.000 1.077 129 T CA 0.125 62.345 62.100 0.201 0.000 1.095 129 T CB 0.310 69.284 68.868 0.177 0.000 0.987 129 T HN 0.671 nan 8.240 nan 0.000 0.546 130 D N -0.347 120.166 120.400 0.188 0.000 2.149 130 D HA -0.193 4.459 4.640 0.021 0.000 0.198 130 D C 1.587 177.961 176.300 0.123 0.000 0.990 130 D CA 1.350 55.429 54.000 0.132 0.000 0.839 130 D CB -0.405 40.469 40.800 0.124 0.000 0.948 130 D HN 0.724 nan 8.370 nan 0.000 0.460 131 Y N 0.663 120.984 120.300 0.036 0.000 2.145 131 Y HA -0.134 4.428 4.550 0.021 0.000 0.286 131 Y C 1.697 177.611 175.900 0.025 0.000 1.145 131 Y CA 1.900 59.998 58.100 -0.003 0.000 1.148 131 Y CB -0.144 38.297 38.460 -0.032 0.000 0.981 131 Y HN -0.073 nan 8.280 nan 0.000 0.507 132 D N -0.024 120.503 120.400 0.212 0.000 2.269 132 D HA -0.111 4.541 4.640 0.021 0.000 0.208 132 D C 2.159 178.609 176.300 0.250 0.000 0.963 132 D CA 1.064 55.158 54.000 0.158 0.000 0.864 132 D CB -0.146 40.804 40.800 0.250 0.000 0.936 132 D HN 0.449 nan 8.370 nan 0.000 0.505 133 I N 0.471 121.193 120.570 0.254 0.000 2.202 133 I HA -0.234 3.949 4.170 0.021 0.000 0.242 133 I C 2.356 178.629 176.117 0.260 0.000 1.091 133 I CA 0.983 62.473 61.300 0.317 0.000 1.368 133 I CB -0.063 38.082 38.000 0.243 0.000 1.058 133 I HN -0.099 nan 8.210 nan 0.000 0.410 134 R N -0.050 120.477 120.500 0.046 0.000 2.105 134 R HA -0.207 4.146 4.340 0.021 0.000 0.239 134 R C 2.309 178.634 176.300 0.042 0.000 1.135 134 R CA 1.719 57.767 56.100 -0.086 0.000 0.967 134 R CB -0.537 29.450 30.300 -0.521 0.000 0.861 134 R HN 0.264 nan 8.270 nan 0.000 0.442 135 F N 0.269 120.051 119.950 -0.279 0.000 2.084 135 F HA -0.211 4.329 4.527 0.021 0.000 0.296 135 F C 1.637 177.306 175.800 -0.217 0.000 1.111 135 F CA 1.410 59.195 58.000 -0.359 0.000 1.224 135 F CB -0.226 38.454 39.000 -0.533 0.000 0.991 135 F HN -0.089 nan 8.300 nan 0.000 0.471 136 Y N -0.609 119.700 120.300 0.014 0.000 2.314 136 Y HA -0.156 4.407 4.550 0.022 0.000 0.293 136 Y C 2.443 178.242 175.900 -0.169 0.000 1.129 136 Y CA 0.823 58.826 58.100 -0.163 0.000 1.201 136 Y CB -0.794 37.603 38.460 -0.105 0.000 0.999 136 Y HN 0.050 nan 8.280 nan 0.000 0.541 137 M N -1.474 118.229 119.600 0.171 0.000 2.117 137 M HA -0.272 4.220 4.480 0.021 0.000 0.262 137 M C 2.025 178.273 176.300 -0.087 0.000 1.065 137 M CA 1.633 57.053 55.300 0.199 0.000 1.114 137 M CB -1.334 31.604 32.600 0.564 0.000 1.361 137 M HN 0.407 nan 8.290 nan 0.000 0.408 138 Y N 1.492 121.494 120.300 -0.496 0.000 2.293 138 Y HA -0.163 4.400 4.550 0.022 0.000 0.291 138 Y C 2.186 177.777 175.900 -0.516 0.000 1.137 138 Y CA 1.383 58.998 58.100 -0.808 0.000 1.202 138 Y CB 0.063 37.963 38.460 -0.933 0.000 0.990 138 Y HN 0.208 nan 8.280 nan 0.000 0.537 139 E N 0.413 120.376 120.200 -0.396 0.000 2.072 139 E HA -0.175 4.187 4.350 0.021 0.000 0.191 139 E C 2.266 178.675 176.600 -0.318 0.000 0.985 139 E CA 1.548 57.720 56.400 -0.379 0.000 0.801 139 E CB -0.376 29.119 29.700 -0.343 0.000 0.750 139 E HN 0.600 nan 8.360 nan 0.000 0.452 140 I N 0.799 121.207 120.570 -0.270 0.000 2.252 140 I HA -0.251 3.932 4.170 0.021 0.000 0.245 140 I C 2.483 178.456 176.117 -0.239 0.000 1.102 140 I CA 0.744 61.903 61.300 -0.234 0.000 1.385 140 I CB -0.282 37.606 38.000 -0.186 0.000 1.064 140 I HN 0.020 nan 8.210 nan 0.000 0.414 141 L N 0.509 121.563 121.223 -0.283 0.000 2.042 141 L HA -0.248 4.104 4.340 0.021 0.000 0.210 141 L C 2.634 179.309 176.870 -0.325 0.000 1.076 141 L CA 1.511 56.178 54.840 -0.289 0.000 0.749 141 L CB -0.536 41.302 42.059 -0.369 0.000 0.893 141 L HN 0.185 nan 8.230 nan 0.000 0.432 142 K N -0.240 119.899 120.400 -0.435 0.000 2.044 142 K HA -0.240 4.092 4.320 0.021 0.000 0.210 142 K C 2.188 178.677 176.600 -0.185 0.000 1.049 142 K CA 1.640 57.721 56.287 -0.343 0.000 0.927 142 K CB -0.287 31.990 32.500 -0.371 0.000 0.713 142 K HN 0.335 nan 8.250 nan 0.000 0.443 143 A N 1.197 123.915 122.820 -0.169 0.000 1.902 143 A HA -0.151 4.181 4.320 0.021 0.000 0.217 143 A C 2.110 179.675 177.584 -0.032 0.000 1.181 143 A CA 1.344 53.344 52.037 -0.062 0.000 0.623 143 A CB -0.568 18.402 19.000 -0.050 0.000 0.818 143 A HN 0.199 nan 8.150 nan 0.000 0.443 144 L N -0.963 120.162 121.223 -0.162 0.000 2.156 144 L HA -0.122 4.230 4.340 0.021 0.000 0.208 144 L C 2.345 178.942 176.870 -0.455 0.000 1.095 144 L CA 1.403 56.032 54.840 -0.353 0.000 0.770 144 L CB -0.430 41.423 42.059 -0.342 0.000 0.914 144 L HN 0.390 nan 8.230 nan 0.000 0.439 145 D N -0.532 119.749 120.400 -0.198 0.000 2.097 145 D HA -0.262 4.390 4.640 0.021 0.000 0.197 145 D C 2.034 178.265 176.300 -0.115 0.000 0.984 145 D CA 1.265 55.222 54.000 -0.072 0.000 0.826 145 D CB -0.041 40.744 40.800 -0.024 0.000 0.973 145 D HN 0.271 nan 8.370 nan 0.000 0.460 146 Y N 0.876 121.060 120.300 -0.193 0.000 2.114 146 Y HA -0.254 4.307 4.550 0.020 0.000 0.284 146 Y C 2.719 178.503 175.900 -0.193 0.000 1.143 146 Y CA 2.344 60.335 58.100 -0.182 0.000 1.135 146 Y CB -0.676 37.702 38.460 -0.136 0.000 0.980 146 Y HN 0.318 nan 8.280 nan 0.000 0.499 147 C N -0.340 118.933 119.300 -0.045 0.000 2.435 147 C HA -0.107 4.365 4.460 0.021 0.000 0.279 147 C C 2.386 177.325 174.990 -0.086 0.000 1.321 147 C CA 1.346 60.335 59.018 -0.048 0.000 1.752 147 C CB -1.782 26.087 27.740 0.215 0.000 1.959 147 C HN 0.648 nan 8.230 nan 0.000 0.500 148 H N 1.873 120.791 119.070 -0.253 0.000 2.357 148 H HA -0.099 4.469 4.556 0.020 0.000 0.301 148 H C 2.711 177.449 175.328 -0.983 0.000 1.082 148 H CA 1.669 57.353 56.048 -0.607 0.000 1.342 148 H CB 0.044 29.480 29.762 -0.544 0.000 1.389 148 H HN 0.731 nan 8.280 nan 0.000 0.511 149 S N 0.525 115.566 115.700 -1.098 0.000 2.423 149 S HA -0.109 4.374 4.470 0.021 0.000 0.231 149 S C 1.820 176.027 174.600 -0.655 0.000 1.014 149 S CA 0.827 58.135 58.200 -1.487 0.000 0.965 149 S CB -0.005 62.505 63.200 -1.151 0.000 0.785 149 S HN 0.253 nan 8.310 nan 0.000 0.495 150 M N 1.038 120.350 119.600 -0.480 0.000 2.561 150 M HA 0.265 4.757 4.480 0.021 0.000 0.238 150 M C 1.444 177.808 176.300 0.106 0.000 1.131 150 M CA 0.719 55.893 55.300 -0.209 0.000 1.046 150 M CB -0.925 31.505 32.600 -0.282 0.000 1.532 150 M HN 0.659 nan 8.290 nan 0.000 0.497 151 G N 2.130 110.993 108.800 0.105 0.000 2.171 151 G HA2 -0.218 3.755 3.960 0.021 0.000 0.238 151 G HA3 -0.218 3.755 3.960 0.021 0.000 0.238 151 G C -0.190 174.987 174.900 0.461 0.000 1.039 151 G CA -0.261 45.082 45.100 0.405 0.000 0.759 151 G HN 0.476 nan 8.290 nan 0.000 0.501 152 I N 0.089 120.906 120.570 0.412 0.000 2.512 152 I HA 0.462 4.644 4.170 0.021 0.000 0.287 152 I C 0.416 176.811 176.117 0.464 0.000 1.069 152 I CA -0.868 60.584 61.300 0.254 0.000 1.056 152 I CB 1.766 39.782 38.000 0.027 0.000 1.229 152 I HN 0.063 nan 8.210 nan 0.000 0.429 153 M N 4.700 124.491 119.600 0.319 0.000 2.180 153 M HA 0.274 4.767 4.480 0.021 0.000 0.358 153 M C 1.227 177.679 176.300 0.253 0.000 1.233 153 M CA -0.411 55.088 55.300 0.331 0.000 1.114 153 M CB 1.105 33.755 32.600 0.084 0.000 1.594 153 M HN 0.609 nan 8.290 nan 0.000 0.467 154 H N 4.395 123.564 119.070 0.165 0.000 2.307 154 H HA 0.011 4.581 4.556 0.023 0.000 0.303 154 H C 0.507 175.781 175.328 -0.089 0.000 1.073 154 H CA 2.025 58.022 56.048 -0.086 0.000 1.338 154 H CB 0.474 29.989 29.762 -0.412 0.000 1.389 154 H HN 0.755 nan 8.280 nan 0.000 0.503 155 R N -0.266 120.302 120.500 0.113 0.000 3.963 155 R HA -0.167 4.185 4.340 0.021 0.000 0.394 155 R C -0.658 175.673 176.300 0.050 0.000 1.131 155 R CA 1.011 57.150 56.100 0.064 0.000 1.059 155 R CB -1.814 28.505 30.300 0.030 0.000 1.614 155 R HN 0.334 nan 8.270 nan 0.000 0.546 156 D N 0.093 120.603 120.400 0.184 0.000 3.118 156 D HA 0.148 4.800 4.640 0.021 0.000 0.352 156 D C -0.749 175.555 176.300 0.007 0.000 1.498 156 D CA -0.143 53.912 54.000 0.092 0.000 0.759 156 D CB 0.844 41.645 40.800 0.000 0.000 1.251 156 D HN -0.023 nan 8.370 nan 0.000 0.504 157 V N 2.634 122.498 119.914 -0.084 0.000 2.446 157 V HA 0.248 4.381 4.120 0.021 0.000 0.276 157 V C 0.349 176.177 176.094 -0.444 0.000 1.030 157 V CA 0.619 62.731 62.300 -0.313 0.000 1.033 157 V CB 0.155 31.856 31.823 -0.204 0.000 0.993 157 V HN 0.317 nan 8.190 nan 0.000 0.477 158 K N 5.282 125.336 120.400 -0.577 0.000 2.625 158 K HA 0.469 4.801 4.320 0.021 0.000 0.284 158 K C -2.789 173.502 176.600 -0.515 0.000 0.984 158 K CA -1.391 54.329 56.287 -0.945 0.000 0.865 158 K CB 1.805 33.601 32.500 -1.174 0.000 1.468 158 K HN 0.110 nan 8.250 nan 0.000 0.407 159 P HA -0.144 nan 4.420 nan 0.000 0.226 159 P C 0.710 177.862 177.300 -0.247 0.000 1.153 159 P CA 1.220 64.118 63.100 -0.338 0.000 0.777 159 P CB 0.011 31.155 31.700 -0.926 0.000 0.794 160 H N -0.137 118.744 119.070 -0.316 0.000 2.495 160 H HA 0.074 4.642 4.556 0.020 0.000 0.287 160 H C 1.074 176.247 175.328 -0.259 0.000 1.033 160 H CA 1.040 56.934 56.048 -0.258 0.000 1.307 160 H CB -0.093 29.510 29.762 -0.266 0.000 1.401 160 H HN -0.016 nan 8.280 nan 0.000 0.555 161 N N -0.100 118.472 118.700 -0.213 0.000 2.235 161 N HA 0.079 4.831 4.740 0.021 0.000 0.209 161 N C -1.011 174.330 175.510 -0.282 0.000 1.122 161 N CA 0.106 53.010 53.050 -0.243 0.000 0.845 161 N CB 1.220 39.559 38.487 -0.247 0.000 1.004 161 N HN -0.011 nan 8.380 nan 0.000 0.499 162 V N 1.932 121.692 119.914 -0.257 0.000 2.384 162 V HA 0.415 4.547 4.120 0.021 0.000 0.287 162 V C -0.131 175.822 176.094 -0.234 0.000 1.020 162 V CA -0.495 61.640 62.300 -0.276 0.000 0.850 162 V CB 1.892 33.515 31.823 -0.334 0.000 0.987 162 V HN 0.057 nan 8.190 nan 0.000 0.436 163 M N 6.035 125.499 119.600 -0.226 0.000 2.294 163 M HA 0.597 5.090 4.480 0.021 0.000 0.335 163 M C -0.810 175.380 176.300 -0.184 0.000 1.079 163 M CA -0.294 54.898 55.300 -0.180 0.000 0.982 163 M CB 1.697 34.207 32.600 -0.150 0.000 1.651 163 M HN 0.425 nan 8.290 nan 0.000 0.437 164 I N 2.147 122.626 120.570 -0.153 0.000 2.447 164 I HA 0.170 4.353 4.170 0.021 0.000 0.287 164 I C 0.105 176.217 176.117 -0.008 0.000 1.023 164 I CA -0.618 60.596 61.300 -0.142 0.000 1.083 164 I CB 1.900 39.700 38.000 -0.333 0.000 1.245 164 I HN 0.547 nan 8.210 nan 0.000 0.434 165 D N 5.894 126.325 120.400 0.051 0.000 2.348 165 D HA -0.073 4.580 4.640 0.021 0.000 0.259 165 D C 1.274 177.686 176.300 0.186 0.000 1.296 165 D CA 0.376 54.456 54.000 0.134 0.000 0.931 165 D CB 0.546 41.439 40.800 0.154 0.000 1.067 165 D HN 0.622 nan 8.370 nan 0.000 0.503 166 H N 3.643 122.774 119.070 0.101 0.000 2.289 166 H HA -0.205 4.364 4.556 0.021 0.000 0.294 166 H C 1.493 176.885 175.328 0.107 0.000 1.095 166 H CA 2.590 58.699 56.048 0.103 0.000 1.256 166 H CB 0.252 30.058 29.762 0.072 0.000 1.359 166 H HN 0.547 nan 8.280 nan 0.000 0.487 167 E N -1.601 118.471 120.200 -0.213 0.000 2.216 167 E HA -0.106 4.257 4.350 0.021 0.000 0.192 167 E C 1.144 177.534 176.600 -0.349 0.000 0.988 167 E CA 0.720 56.882 56.400 -0.396 0.000 0.834 167 E CB 0.154 29.714 29.700 -0.234 0.000 0.772 167 E HN 0.743 nan 8.360 nan 0.000 0.479 168 H N -0.822 118.233 119.070 -0.025 0.000 2.622 168 H HA 0.320 4.888 4.556 0.021 0.000 0.269 168 H C -0.091 175.275 175.328 0.064 0.000 0.977 168 H CA 0.172 56.230 56.048 0.015 0.000 1.179 168 H CB 0.542 30.327 29.762 0.039 0.000 1.458 168 H HN -0.023 nan 8.280 nan 0.000 0.531 169 R N 0.441 121.060 120.500 0.199 0.000 3.525 169 R HA -0.178 4.175 4.340 0.021 0.000 0.276 169 R C -0.776 175.747 176.300 0.371 0.000 1.116 169 R CA 0.399 56.705 56.100 0.343 0.000 0.745 169 R CB -1.810 28.647 30.300 0.262 0.000 1.185 169 R HN 0.292 nan 8.270 nan 0.000 0.454 170 K N 1.219 121.763 120.400 0.241 0.000 2.267 170 K HA 0.294 4.626 4.320 0.021 0.000 0.282 170 K C -0.189 176.454 176.600 0.070 0.000 1.078 170 K CA -0.416 55.959 56.287 0.146 0.000 0.903 170 K CB 0.997 33.554 32.500 0.096 0.000 1.111 170 K HN 0.102 nan 8.250 nan 0.000 0.475 171 L N 4.286 125.528 121.223 0.032 0.000 2.272 171 L HA 0.362 4.714 4.340 0.021 0.000 0.289 171 L C -0.693 176.115 176.870 -0.103 0.000 1.032 171 L CA -0.528 54.263 54.840 -0.082 0.000 0.810 171 L CB 0.468 42.463 42.059 -0.106 0.000 1.205 171 L HN 0.452 nan 8.230 nan 0.000 0.422 172 R N 5.239 125.666 120.500 -0.122 0.000 2.439 172 R HA 0.384 4.737 4.340 0.021 0.000 0.310 172 R C -1.136 175.090 176.300 -0.123 0.000 0.955 172 R CA -0.972 55.069 56.100 -0.099 0.000 0.853 172 R CB 1.817 32.070 30.300 -0.080 0.000 1.171 172 R HN 0.524 nan 8.270 nan 0.000 0.449 173 L N 5.555 126.729 121.223 -0.081 0.000 2.360 173 L HA 0.378 4.731 4.340 0.021 0.000 0.276 173 L C 0.083 176.964 176.870 0.019 0.000 1.121 173 L CA 0.161 54.927 54.840 -0.124 0.000 0.845 173 L CB 0.216 42.192 42.059 -0.138 0.000 1.143 173 L HN 0.667 nan 8.230 nan 0.000 0.452 174 I N -0.007 120.474 120.570 -0.149 0.000 3.516 174 I HA 0.645 4.827 4.170 0.021 0.000 0.297 174 I C -0.766 175.238 176.117 -0.190 0.000 1.139 174 I CA -0.962 60.289 61.300 -0.081 0.000 1.020 174 I CB 1.541 39.448 38.000 -0.155 0.000 1.341 174 I HN 0.458 nan 8.210 nan 0.000 0.490 175 D N 1.273 121.629 120.400 -0.073 0.000 3.187 175 D HA -0.186 4.467 4.640 0.021 0.000 0.244 175 D C -1.113 175.033 176.300 -0.257 0.000 1.114 175 D CA 1.003 54.967 54.000 -0.062 0.000 0.920 175 D CB -0.786 39.983 40.800 -0.053 0.000 0.970 175 D HN 0.673 nan 8.370 nan 0.000 0.418 176 W N -0.014 121.228 121.300 -0.098 0.000 3.305 176 W HA 0.429 5.098 4.660 0.015 0.000 0.392 176 W C 2.053 178.452 176.519 -0.200 0.000 1.121 176 W CA 0.008 57.207 57.345 -0.243 0.000 1.909 176 W CB 0.243 29.626 29.460 -0.129 0.000 1.065 176 W HN 0.398 nan 8.180 nan 0.000 0.714 177 G N 0.023 108.826 108.800 0.005 0.000 2.598 177 G HA2 -0.094 3.879 3.960 0.021 0.000 0.215 177 G HA3 -0.094 3.879 3.960 0.021 0.000 0.215 177 G C 1.076 175.956 174.900 -0.034 0.000 1.131 177 G CA 0.538 45.646 45.100 0.013 0.000 0.785 177 G HN 0.293 nan 8.290 nan 0.000 0.539 178 L N 0.157 121.318 121.223 -0.104 0.000 2.766 178 L HA 0.406 4.759 4.340 0.021 0.000 0.242 178 L C 1.401 178.206 176.870 -0.108 0.000 1.136 178 L CA -0.497 54.292 54.840 -0.084 0.000 0.933 178 L CB 0.331 42.349 42.059 -0.070 0.000 1.241 178 L HN 0.136 nan 8.230 nan 0.000 0.522 179 A N 0.968 123.701 122.820 -0.146 0.000 2.445 179 A HA 0.359 4.692 4.320 0.021 0.000 0.242 179 A C -0.118 177.396 177.584 -0.117 0.000 1.075 179 A CA 0.393 52.373 52.037 -0.095 0.000 0.777 179 A CB 0.545 19.599 19.000 0.090 0.000 1.013 179 A HN 0.238 nan 8.150 nan 0.000 0.493 180 E N 0.512 120.639 120.200 -0.123 0.000 2.343 180 E HA 0.539 4.902 4.350 0.021 0.000 0.278 180 E C -1.583 174.935 176.600 -0.137 0.000 0.910 180 E CA -0.607 55.726 56.400 -0.111 0.000 0.757 180 E CB 0.639 30.354 29.700 0.025 0.000 1.218 180 E HN 0.391 nan 8.360 nan 0.000 0.435 181 F N 3.168 123.158 119.950 0.067 0.000 2.543 181 F HA 0.136 4.674 4.527 0.018 0.000 0.375 181 F C 0.252 175.907 175.800 -0.241 0.000 1.075 181 F CA 0.094 58.083 58.000 -0.019 0.000 1.225 181 F CB 0.263 39.302 39.000 0.065 0.000 1.099 181 F HN 0.390 nan 8.300 nan 0.000 0.561 182 Y N 4.222 124.387 120.300 -0.225 0.000 2.335 182 Y HA 0.308 4.870 4.550 0.020 0.000 0.331 182 Y C -0.684 174.958 175.900 -0.430 0.000 1.094 182 Y CA -0.715 57.160 58.100 -0.376 0.000 1.253 182 Y CB 0.101 38.145 38.460 -0.692 0.000 1.203 182 Y HN 0.552 nan 8.280 nan 0.000 0.508 183 H N 6.247 124.865 119.070 -0.754 0.000 2.689 183 H HA 0.319 4.887 4.556 0.020 0.000 0.346 183 H C -2.540 172.213 175.328 -0.958 0.000 1.037 183 H CA -2.493 53.097 56.048 -0.764 0.000 1.234 183 H CB 1.342 30.817 29.762 -0.478 0.000 1.572 183 H HN 0.517 nan 8.280 nan 0.000 0.524 184 P HA -0.029 nan 4.420 nan 0.000 0.260 184 P C 0.884 178.068 177.300 -0.193 0.000 1.185 184 P CA 1.127 64.049 63.100 -0.297 0.000 0.763 184 P CB 0.475 32.124 31.700 -0.084 0.000 0.776 185 G N 1.761 110.489 108.800 -0.120 0.000 2.132 185 G HA2 -0.253 3.720 3.960 0.021 0.000 0.234 185 G HA3 -0.253 3.720 3.960 0.021 0.000 0.234 185 G C -0.005 174.787 174.900 -0.179 0.000 0.989 185 G CA -0.096 44.942 45.100 -0.104 0.000 0.676 185 G HN 0.685 nan 8.290 nan 0.000 0.522 186 Q N 0.434 120.078 119.800 -0.260 0.000 2.241 186 Q HA 0.471 4.824 4.340 0.021 0.000 0.254 186 Q C -0.201 175.454 176.000 -0.574 0.000 0.917 186 Q CA -0.686 54.852 55.803 -0.443 0.000 0.919 186 Q CB 0.632 29.018 28.738 -0.588 0.000 1.237 186 Q HN 0.337 nan 8.270 nan 0.000 0.434 187 E N 3.130 123.026 120.200 -0.506 0.000 2.289 187 E HA 0.138 4.501 4.350 0.021 0.000 0.278 187 E C -1.175 175.096 176.600 -0.548 0.000 1.032 187 E CA 0.099 56.256 56.400 -0.405 0.000 0.854 187 E CB 0.636 30.194 29.700 -0.237 0.000 1.046 187 E HN 0.449 nan 8.360 nan 0.000 0.409 188 Y N 0.899 121.072 120.300 -0.210 0.000 2.468 188 Y HA 0.153 4.714 4.550 0.019 0.000 0.342 188 Y C 0.803 176.740 175.900 0.061 0.000 1.021 188 Y CA -1.108 56.897 58.100 -0.157 0.000 1.079 188 Y CB 1.222 39.380 38.460 -0.505 0.000 1.226 188 Y HN 0.370 nan 8.280 nan 0.000 0.460 189 N N 0.829 119.693 118.700 0.274 0.000 2.412 189 N HA -0.017 4.735 4.740 0.021 0.000 0.254 189 N C 0.610 176.280 175.510 0.267 0.000 1.232 189 N CA 0.273 53.449 53.050 0.210 0.000 0.880 189 N CB 1.212 39.794 38.487 0.158 0.000 1.076 189 N HN 0.608 nan 8.380 nan 0.000 0.458 190 V N 1.752 121.755 119.914 0.148 0.000 3.649 190 V HA 0.240 4.372 4.120 0.021 0.000 0.275 190 V C 1.732 177.826 176.094 0.001 0.000 1.281 190 V CA 0.508 62.843 62.300 0.058 0.000 1.143 190 V CB -0.325 31.507 31.823 0.016 0.000 0.892 190 V HN 0.532 nan 8.190 nan 0.000 0.441 191 R N 1.115 121.632 120.500 0.029 0.000 2.280 191 R HA 0.124 4.477 4.340 0.021 0.000 0.207 191 R C 1.123 177.429 176.300 0.009 0.000 1.043 191 R CA 0.974 57.079 56.100 0.008 0.000 1.006 191 R CB 0.039 30.350 30.300 0.019 0.000 0.885 191 R HN 0.704 nan 8.270 nan 0.000 0.467 192 V N -1.290 118.639 119.914 0.025 0.000 3.376 192 V HA 0.491 4.624 4.120 0.021 0.000 0.303 192 V C 0.358 176.454 176.094 0.003 0.000 1.100 192 V CA -0.895 61.419 62.300 0.023 0.000 1.126 192 V CB 0.769 32.621 31.823 0.048 0.000 1.085 192 V HN 0.376 nan 8.190 nan 0.000 0.480 193 A N 1.899 124.731 122.820 0.020 0.000 2.435 193 A HA -0.027 4.305 4.320 0.021 0.000 0.686 193 A C 0.287 177.906 177.584 0.058 0.000 0.138 193 A CA 0.272 52.338 52.037 0.048 0.000 0.025 193 A CB -2.263 16.776 19.000 0.066 0.000 3.974 193 A HN 2.038 nan 8.150 nan 0.000 0.548 194 S N 2.325 118.081 115.700 0.094 0.000 2.568 194 S HA 0.243 4.725 4.470 0.021 0.000 0.282 194 S C 1.575 176.237 174.600 0.104 0.000 1.338 194 S CA 0.122 58.375 58.200 0.088 0.000 1.045 194 S CB 1.157 64.441 63.200 0.140 0.000 0.873 194 S HN 0.870 nan 8.310 nan 0.000 0.516 195 R N 1.023 121.474 120.500 -0.082 0.000 2.096 195 R HA -0.185 4.167 4.340 0.021 0.000 0.240 195 R C 1.112 177.408 176.300 -0.006 0.000 1.139 195 R CA 1.832 57.861 56.100 -0.118 0.000 0.952 195 R CB -0.456 29.683 30.300 -0.268 0.000 0.854 195 R HN 0.752 nan 8.270 nan 0.000 0.436 196 Y N -0.894 119.425 120.300 0.032 0.000 2.465 196 Y HA -0.158 4.405 4.550 0.023 0.000 0.289 196 Y C 1.156 176.839 175.900 -0.363 0.000 1.150 196 Y CA 0.887 58.874 58.100 -0.188 0.000 1.293 196 Y CB -0.177 38.068 38.460 -0.359 0.000 0.977 196 Y HN 0.087 nan 8.280 nan 0.000 0.556 197 F N -1.087 119.043 119.950 0.299 0.000 2.729 197 F HA 0.266 4.806 4.527 0.021 0.000 0.315 197 F C 0.638 176.602 175.800 0.272 0.000 1.102 197 F CA -0.902 57.274 58.000 0.294 0.000 1.204 197 F CB 0.159 39.276 39.000 0.194 0.000 1.052 197 F HN -0.394 nan 8.300 nan 0.000 0.551 198 K N 1.703 122.268 120.400 0.276 0.000 2.383 198 K HA 0.304 4.636 4.320 0.021 0.000 0.286 198 K C 0.817 177.375 176.600 -0.070 0.000 1.051 198 K CA -0.222 56.114 56.287 0.082 0.000 0.974 198 K CB 0.575 33.067 32.500 -0.014 0.000 0.968 198 K HN 0.254 nan 8.250 nan 0.000 0.475 199 G N 3.891 112.521 108.800 -0.283 0.000 2.594 199 G HA2 0.051 4.024 3.960 0.021 0.000 0.243 199 G HA3 0.051 4.024 3.960 0.021 0.000 0.243 199 G C -1.720 172.750 174.900 -0.717 0.000 1.229 199 G CA -1.288 43.261 45.100 -0.919 0.000 0.843 199 G HN 0.389 nan 8.290 nan 0.000 0.578 200 P HA -0.161 nan 4.420 nan 0.000 0.216 200 P C 1.908 179.141 177.300 -0.112 0.000 1.150 200 P CA 1.554 64.407 63.100 -0.410 0.000 0.843 200 P CB 0.186 31.644 31.700 -0.403 0.000 0.787 201 E N 0.449 120.576 120.200 -0.121 0.000 2.085 201 E HA -0.185 4.178 4.350 0.021 0.000 0.194 201 E C 1.936 178.510 176.600 -0.044 0.000 0.994 201 E CA 1.373 57.791 56.400 0.031 0.000 0.801 201 E CB -1.463 28.220 29.700 -0.029 0.000 0.743 201 E HN 0.290 nan 8.360 nan 0.000 0.453 202 L N 0.307 121.406 121.223 -0.206 0.000 2.156 202 L HA -0.052 4.300 4.340 0.021 0.000 0.208 202 L C 2.762 179.565 176.870 -0.112 0.000 1.095 202 L CA 0.701 55.431 54.840 -0.184 0.000 0.770 202 L CB -0.443 41.468 42.059 -0.247 0.000 0.914 202 L HN 0.055 nan 8.230 nan 0.000 0.439 203 L N -0.206 120.952 121.223 -0.108 0.000 2.313 203 L HA -0.051 4.302 4.340 0.021 0.000 0.214 203 L C 2.062 178.935 176.870 0.004 0.000 1.119 203 L CA 0.398 55.187 54.840 -0.085 0.000 0.809 203 L CB -0.166 41.851 42.059 -0.070 0.000 0.933 203 L HN 0.238 nan 8.230 nan 0.000 0.449 204 V N -5.527 114.425 119.914 0.064 0.000 3.621 204 V HA 0.198 4.331 4.120 0.021 0.000 0.285 204 V C 0.186 176.341 176.094 0.100 0.000 1.346 204 V CA -0.146 62.229 62.300 0.126 0.000 1.104 204 V CB -0.036 31.874 31.823 0.144 0.000 0.913 204 V HN 0.340 nan 8.190 nan 0.000 0.432 205 D N -0.675 119.760 120.400 0.058 0.000 2.907 205 D HA -0.241 4.412 4.640 0.021 0.000 0.226 205 D C -0.301 176.055 176.300 0.093 0.000 1.141 205 D CA 1.087 55.119 54.000 0.054 0.000 0.779 205 D CB -1.866 38.957 40.800 0.038 0.000 1.095 205 D HN 0.762 nan 8.370 nan 0.000 0.430 206 Y N 1.132 121.429 120.300 -0.004 0.000 2.584 206 Y HA 0.223 4.786 4.550 0.021 0.000 0.351 206 Y C 1.551 177.501 175.900 0.084 0.000 1.030 206 Y CA 0.440 58.531 58.100 -0.014 0.000 1.332 206 Y CB 0.655 39.050 38.460 -0.109 0.000 1.148 206 Y HN -0.023 nan 8.280 nan 0.000 0.528 207 Q N 3.927 123.546 119.800 -0.301 0.000 2.402 207 Q HA 0.113 4.466 4.340 0.021 0.000 0.206 207 Q C 0.920 176.820 176.000 -0.168 0.000 0.919 207 Q CA 0.313 56.070 55.803 -0.077 0.000 0.923 207 Q CB 0.252 28.929 28.738 -0.103 0.000 1.048 207 Q HN 0.817 nan 8.270 nan 0.000 0.515 208 M N 1.933 121.244 119.600 -0.482 0.000 3.242 208 M HA 0.182 4.675 4.480 0.021 0.000 0.250 208 M C -0.984 175.276 176.300 -0.066 0.000 1.239 208 M CA -0.508 54.619 55.300 -0.289 0.000 1.205 208 M CB 0.161 32.587 32.600 -0.291 0.000 1.189 208 M HN 0.107 nan 8.290 nan 0.000 0.531 209 Y N -1.444 118.848 120.300 -0.013 0.000 2.286 209 Y HA 0.643 5.205 4.550 0.019 0.000 0.347 209 Y C -0.043 175.852 175.900 -0.008 0.000 1.351 209 Y CA -0.431 57.627 58.100 -0.070 0.000 1.640 209 Y CB 0.232 38.625 38.460 -0.111 0.000 1.560 209 Y HN 0.450 nan 8.280 nan 0.000 0.574 210 D N -2.947 117.474 120.400 0.034 0.000 3.344 210 D HA 0.156 4.808 4.640 0.021 0.000 0.308 210 D C 0.330 176.453 176.300 -0.295 0.000 1.356 210 D CA -0.719 53.059 54.000 -0.371 0.000 0.998 210 D CB -0.131 40.243 40.800 -0.709 0.000 1.370 210 D HN 0.457 nan 8.370 nan 0.000 0.610 211 Y N -0.406 119.659 120.300 -0.391 0.000 2.315 211 Y HA -0.078 4.484 4.550 0.020 0.000 0.288 211 Y C 2.602 178.350 175.900 -0.253 0.000 1.154 211 Y CA 1.186 58.989 58.100 -0.495 0.000 1.229 211 Y CB -0.301 37.552 38.460 -1.011 0.000 0.980 211 Y HN 0.228 nan 8.280 nan 0.000 0.540 212 S N 0.190 115.917 115.700 0.044 0.000 2.500 212 S HA -0.143 4.340 4.470 0.021 0.000 0.239 212 S C 1.923 176.626 174.600 0.172 0.000 0.989 212 S CA 0.553 58.837 58.200 0.140 0.000 0.951 212 S CB -0.496 62.823 63.200 0.198 0.000 0.759 212 S HN 0.405 nan 8.310 nan 0.000 0.523 213 L N 1.585 122.892 121.223 0.141 0.000 2.056 213 L HA -0.043 4.310 4.340 0.021 0.000 0.207 213 L C 1.701 178.689 176.870 0.196 0.000 1.078 213 L CA 1.918 56.827 54.840 0.115 0.000 0.749 213 L CB -0.584 41.494 42.059 0.032 0.000 0.901 213 L HN 0.123 nan 8.230 nan 0.000 0.433 214 D N -0.791 119.746 120.400 0.229 0.000 2.178 214 D HA -0.166 4.486 4.640 0.021 0.000 0.201 214 D C 2.125 178.550 176.300 0.209 0.000 0.980 214 D CA 1.162 55.305 54.000 0.239 0.000 0.842 214 D CB -0.038 40.981 40.800 0.365 0.000 0.948 214 D HN 0.324 nan 8.370 nan 0.000 0.472 215 M N -0.819 118.921 119.600 0.234 0.000 2.288 215 M HA -0.078 4.414 4.480 0.021 0.000 0.266 215 M C 2.094 178.475 176.300 0.135 0.000 1.072 215 M CA 0.568 55.971 55.300 0.171 0.000 1.132 215 M CB -1.033 31.672 32.600 0.175 0.000 1.386 215 M HN 0.292 nan 8.290 nan 0.000 0.432 216 W N 1.658 122.979 121.300 0.035 0.000 2.354 216 W HA -0.166 4.505 4.660 0.020 0.000 0.315 216 W C 2.013 178.580 176.519 0.080 0.000 1.206 216 W CA 1.889 59.246 57.345 0.019 0.000 1.290 216 W CB -0.554 28.904 29.460 -0.004 0.000 1.152 216 W HN 0.211 nan 8.180 nan 0.000 0.489 217 S N 1.720 117.626 115.700 0.344 0.000 2.372 217 S HA -0.295 4.188 4.470 0.021 0.000 0.227 217 S C 1.777 176.492 174.600 0.191 0.000 1.044 217 S CA 1.952 60.353 58.200 0.334 0.000 1.050 217 S CB -1.076 62.294 63.200 0.283 0.000 0.901 217 S HN 0.335 nan 8.310 nan 0.000 0.447 218 L N 1.908 123.177 121.223 0.076 0.000 2.131 218 L HA 0.037 4.389 4.340 0.021 0.000 0.210 218 L C 2.242 179.072 176.870 -0.067 0.000 1.092 218 L CA 1.724 56.580 54.840 0.027 0.000 0.759 218 L CB -1.063 41.012 42.059 0.026 0.000 0.903 218 L HN 0.310 nan 8.230 nan 0.000 0.435 219 G N -1.267 107.407 108.800 -0.210 0.000 2.418 219 G HA2 -0.263 3.710 3.960 0.021 0.000 0.217 219 G HA3 -0.263 3.710 3.960 0.021 0.000 0.217 219 G C 1.547 176.239 174.900 -0.346 0.000 1.158 219 G CA 0.947 45.808 45.100 -0.399 0.000 0.771 219 G HN 0.527 nan 8.290 nan 0.000 0.545 220 C N 0.200 119.352 119.300 -0.247 0.000 2.425 220 C HA 0.077 4.550 4.460 0.021 0.000 0.277 220 C C 2.874 177.915 174.990 0.085 0.000 1.280 220 C CA 0.842 59.818 59.018 -0.070 0.000 1.744 220 C CB -0.797 26.970 27.740 0.044 0.000 1.989 220 C HN 0.458 nan 8.230 nan 0.000 0.491 221 M N -0.137 119.624 119.600 0.269 0.000 2.117 221 M HA -0.147 4.346 4.480 0.021 0.000 0.262 221 M C 2.207 178.608 176.300 0.170 0.000 1.065 221 M CA 1.575 57.083 55.300 0.347 0.000 1.114 221 M CB -0.416 32.352 32.600 0.281 0.000 1.361 221 M HN 0.393 nan 8.290 nan 0.000 0.408 222 L N 0.589 121.818 121.223 0.010 0.000 2.017 222 L HA -0.101 4.252 4.340 0.021 0.000 0.208 222 L C 2.479 179.181 176.870 -0.280 0.000 1.073 222 L CA 2.250 57.032 54.840 -0.098 0.000 0.745 222 L CB -0.962 40.975 42.059 -0.204 0.000 0.894 222 L HN 0.231 nan 8.230 nan 0.000 0.432 223 A N -1.348 121.221 122.820 -0.418 0.000 1.917 223 A HA -0.293 4.040 4.320 0.021 0.000 0.219 223 A C 2.553 179.904 177.584 -0.388 0.000 1.182 223 A CA 2.226 53.867 52.037 -0.660 0.000 0.633 223 A CB -1.309 17.022 19.000 -1.114 0.000 0.819 223 A HN 0.591 nan 8.150 nan 0.000 0.448 224 S N -1.071 114.527 115.700 -0.169 0.000 2.368 224 S HA -0.179 4.304 4.470 0.021 0.000 0.225 224 S C 2.086 176.565 174.600 -0.202 0.000 1.030 224 S CA 1.883 60.039 58.200 -0.074 0.000 0.999 224 S CB -0.403 62.836 63.200 0.064 0.000 0.844 224 S HN 0.551 nan 8.310 nan 0.000 0.459 225 M N 0.837 120.321 119.600 -0.193 0.000 2.160 225 M HA 0.070 4.563 4.480 0.021 0.000 0.264 225 M C 2.226 178.393 176.300 -0.221 0.000 1.073 225 M CA 1.469 56.642 55.300 -0.211 0.000 1.142 225 M CB -0.504 32.081 32.600 -0.025 0.000 1.358 225 M HN 0.560 nan 8.290 nan 0.000 0.422 226 I N -2.701 117.671 120.570 -0.331 0.000 2.353 226 I HA -0.151 4.032 4.170 0.021 0.000 0.248 226 I C 1.458 177.309 176.117 -0.443 0.000 1.119 226 I CA 1.527 62.548 61.300 -0.466 0.000 1.417 226 I CB -0.418 37.152 38.000 -0.716 0.000 1.078 226 I HN 0.037 nan 8.210 nan 0.000 0.421 227 F N 1.291 121.149 119.950 -0.153 0.000 2.754 227 F HA 0.347 4.887 4.527 0.020 0.000 0.297 227 F C 0.762 176.543 175.800 -0.033 0.000 1.122 227 F CA -0.354 57.615 58.000 -0.052 0.000 1.400 227 F CB -0.118 38.889 39.000 0.013 0.000 1.117 227 F HN -0.014 nan 8.300 nan 0.000 0.587 228 R N 0.994 121.515 120.500 0.035 0.000 3.336 228 R HA -0.226 4.126 4.340 0.021 0.000 0.260 228 R C -0.147 176.150 176.300 -0.005 0.000 1.032 228 R CA 0.323 56.399 56.100 -0.040 0.000 0.693 228 R CB -2.106 28.180 30.300 -0.024 0.000 1.134 228 R HN 0.365 nan 8.270 nan 0.000 0.433 229 K N 1.116 121.534 120.400 0.030 0.000 2.521 229 K HA 0.221 4.554 4.320 0.021 0.000 0.248 229 K C -0.623 175.946 176.600 -0.051 0.000 0.978 229 K CA -0.291 56.003 56.287 0.013 0.000 0.947 229 K CB 1.032 33.596 32.500 0.107 0.000 1.165 229 K HN 0.178 nan 8.250 nan 0.000 0.445 230 E N 6.417 126.552 120.200 -0.110 0.000 2.102 230 E HA 0.311 4.673 4.350 0.021 0.000 0.263 230 E C -2.169 174.334 176.600 -0.162 0.000 0.894 230 E CA -1.976 54.366 56.400 -0.095 0.000 0.746 230 E CB 0.965 30.621 29.700 -0.074 0.000 1.129 230 E HN 0.426 nan 8.360 nan 0.000 0.416 231 P HA 0.143 nan 4.420 nan 0.000 0.280 231 P C 0.128 177.318 177.300 -0.183 0.000 1.272 231 P CA -0.549 62.421 63.100 -0.216 0.000 0.819 231 P CB 0.785 32.174 31.700 -0.518 0.000 1.122 232 F N 0.271 120.031 119.950 -0.317 0.000 2.060 232 F HA 0.086 4.625 4.527 0.020 0.000 0.295 232 F C 0.708 176.221 175.800 -0.479 0.000 1.120 232 F CA 0.948 58.677 58.000 -0.452 0.000 1.205 232 F CB -0.400 38.228 39.000 -0.620 0.000 0.986 232 F HN 0.018 nan 8.300 nan 0.000 0.470 233 F N 0.434 120.309 119.950 -0.124 0.000 2.375 233 F HA 0.206 4.746 4.527 0.020 0.000 0.362 233 F C -0.155 175.623 175.800 -0.036 0.000 1.129 233 F CA -0.458 57.475 58.000 -0.111 0.000 1.154 233 F CB -0.041 38.987 39.000 0.047 0.000 1.205 233 F HN -0.043 nan 8.300 nan 0.000 0.513 234 H N 2.312 121.396 119.070 0.023 0.000 2.482 234 H HA 0.438 5.006 4.556 0.021 0.000 0.231 234 H C 0.388 175.885 175.328 0.281 0.000 1.612 234 H CA -0.523 55.539 56.048 0.022 0.000 1.279 234 H CB 0.017 29.723 29.762 -0.093 0.000 1.562 234 H HN 0.684 nan 8.280 nan 0.000 0.553 235 G N 1.332 110.251 108.800 0.199 0.000 2.380 235 G HA2 0.016 3.989 3.960 0.021 0.000 0.262 235 G HA3 0.016 3.989 3.960 0.021 0.000 0.262 235 G C 0.200 175.172 174.900 0.119 0.000 1.243 235 G CA -0.426 44.785 45.100 0.186 0.000 0.865 235 G HN 0.817 nan 8.290 nan 0.000 0.513 236 H N 0.965 120.021 119.070 -0.023 0.000 2.539 236 H HA 0.108 4.677 4.556 0.022 0.000 0.269 236 H C -0.305 175.017 175.328 -0.009 0.000 0.980 236 H CA 0.073 56.105 56.048 -0.027 0.000 1.152 236 H CB 0.863 30.636 29.762 0.018 0.000 1.407 236 H HN 0.451 nan 8.280 nan 0.000 0.564 237 D N -0.954 119.509 120.400 0.106 0.000 2.648 237 D HA 0.008 4.661 4.640 0.021 0.000 0.244 237 D C 0.415 176.722 176.300 0.011 0.000 1.244 237 D CA -0.540 53.501 54.000 0.068 0.000 0.772 237 D CB 1.041 41.919 40.800 0.130 0.000 1.379 237 D HN -0.177 nan 8.370 nan 0.000 0.428 238 N N 0.369 119.022 118.700 -0.077 0.000 2.104 238 N HA -0.138 4.615 4.740 0.021 0.000 0.190 238 N C 1.513 176.873 175.510 -0.250 0.000 1.024 238 N CA 1.396 54.323 53.050 -0.206 0.000 0.853 238 N CB -0.319 37.960 38.487 -0.347 0.000 1.008 238 N HN 0.462 nan 8.380 nan 0.000 0.424 239 Y N 0.387 120.570 120.300 -0.194 0.000 2.181 239 Y HA -0.148 4.415 4.550 0.022 0.000 0.288 239 Y C 2.224 178.172 175.900 0.081 0.000 1.146 239 Y CA 1.281 59.200 58.100 -0.302 0.000 1.164 239 Y CB -0.370 37.787 38.460 -0.504 0.000 0.982 239 Y HN 0.096 nan 8.280 nan 0.000 0.515 240 D N -0.316 120.216 120.400 0.220 0.000 2.219 240 D HA -0.183 4.469 4.640 0.021 0.000 0.205 240 D C 2.067 178.471 176.300 0.172 0.000 0.970 240 D CA 0.822 54.942 54.000 0.201 0.000 0.851 240 D CB -0.034 40.862 40.800 0.160 0.000 0.943 240 D HN 0.194 nan 8.370 nan 0.000 0.488 241 Q N -0.251 119.627 119.800 0.129 0.000 2.084 241 Q HA -0.093 4.259 4.340 0.021 0.000 0.202 241 Q C 1.925 177.981 176.000 0.093 0.000 0.978 241 Q CA 1.103 56.970 55.803 0.108 0.000 0.844 241 Q CB -0.483 28.287 28.738 0.053 0.000 0.898 241 Q HN 0.398 nan 8.270 nan 0.000 0.426 242 L N -0.865 120.447 121.223 0.148 0.000 2.156 242 L HA -0.048 4.305 4.340 0.021 0.000 0.208 242 L C 2.005 178.972 176.870 0.160 0.000 1.095 242 L CA 1.005 55.946 54.840 0.169 0.000 0.770 242 L CB -0.337 41.921 42.059 0.332 0.000 0.914 242 L HN 0.121 nan 8.230 nan 0.000 0.439 243 V N -0.098 119.942 119.914 0.211 0.000 2.261 243 V HA -0.278 3.855 4.120 0.021 0.000 0.246 243 V C 2.742 178.866 176.094 0.051 0.000 1.047 243 V CA 1.780 64.165 62.300 0.141 0.000 1.015 243 V CB -0.725 31.208 31.823 0.183 0.000 0.642 243 V HN 0.436 nan 8.190 nan 0.000 0.446 244 R N -0.330 120.225 120.500 0.092 0.000 2.105 244 R HA -0.081 4.271 4.340 0.021 0.000 0.239 244 R C 2.131 178.539 176.300 0.181 0.000 1.135 244 R CA 1.554 57.729 56.100 0.124 0.000 0.967 244 R CB -0.751 29.670 30.300 0.201 0.000 0.861 244 R HN 0.480 nan 8.270 nan 0.000 0.442 245 I N 0.648 121.233 120.570 0.026 0.000 2.233 245 I HA -0.200 3.983 4.170 0.021 0.000 0.243 245 I C 2.596 178.763 176.117 0.083 0.000 1.093 245 I CA 1.219 62.428 61.300 -0.152 0.000 1.380 245 I CB -0.465 37.331 38.000 -0.339 0.000 1.067 245 I HN 0.073 nan 8.210 nan 0.000 0.413 246 A N 0.674 123.553 122.820 0.100 0.000 1.940 246 A HA -0.226 4.106 4.320 0.021 0.000 0.219 246 A C 2.194 179.798 177.584 0.033 0.000 1.176 246 A CA 1.599 53.709 52.037 0.121 0.000 0.631 246 A CB -0.495 18.560 19.000 0.092 0.000 0.814 246 A HN 0.340 nan 8.150 nan 0.000 0.446 247 K N -0.730 119.602 120.400 -0.114 0.000 2.555 247 K HA 0.093 4.425 4.320 0.021 0.000 0.193 247 K C 1.151 177.747 176.600 -0.008 0.000 1.032 247 K CA 0.760 56.919 56.287 -0.214 0.000 1.004 247 K CB 0.065 32.388 32.500 -0.295 0.000 0.804 247 K HN 0.396 nan 8.250 nan 0.000 0.496 248 V N -0.070 119.906 119.914 0.104 0.000 2.840 248 V HA -0.021 4.111 4.120 0.021 0.000 0.234 248 V C 1.522 177.647 176.094 0.051 0.000 1.159 248 V CA 0.499 62.896 62.300 0.162 0.000 1.194 248 V CB 0.088 32.125 31.823 0.357 0.000 0.971 248 V HN 0.149 nan 8.190 nan 0.000 0.494 249 L N 0.736 122.022 121.223 0.106 0.000 2.558 249 L HA 0.513 4.866 4.340 0.021 0.000 0.225 249 L C 1.065 178.031 176.870 0.160 0.000 1.128 249 L CA 0.738 55.628 54.840 0.083 0.000 0.868 249 L CB -0.631 41.454 42.059 0.043 0.000 1.006 249 L HN 0.531 nan 8.230 nan 0.000 0.454 250 G N 0.491 109.378 108.800 0.146 0.000 2.733 250 G HA2 -0.253 3.720 3.960 0.021 0.000 0.686 250 G HA3 -0.253 3.720 3.960 0.021 0.000 0.686 250 G C 0.506 175.458 174.900 0.086 0.000 1.373 250 G CA -0.120 45.053 45.100 0.121 0.000 0.838 250 G HN 0.212 nan 8.290 nan 0.000 0.588 251 T N -2.157 112.384 114.554 -0.023 0.000 3.054 251 T HA 0.184 4.546 4.350 0.021 0.000 0.259 251 T C 1.722 176.149 174.700 -0.455 0.000 1.092 251 T CA 1.453 63.358 62.100 -0.324 0.000 1.121 251 T CB 0.175 68.880 68.868 -0.272 0.000 0.912 251 T HN 0.826 nan 8.240 nan 0.000 0.489 252 E N 1.758 121.899 120.200 -0.099 0.000 2.035 252 E HA -0.272 4.090 4.350 0.021 0.000 0.204 252 E C 1.402 177.971 176.600 -0.053 0.000 1.025 252 E CA 2.066 58.477 56.400 0.018 0.000 0.835 252 E CB -0.301 29.435 29.700 0.060 0.000 0.764 252 E HN 0.418 nan 8.360 nan 0.000 0.457 253 D N 0.392 120.763 120.400 -0.048 0.000 2.263 253 D HA -0.138 4.514 4.640 0.021 0.000 0.208 253 D C 1.882 177.976 176.300 -0.345 0.000 0.971 253 D CA 0.405 54.391 54.000 -0.022 0.000 0.867 253 D CB -0.224 40.708 40.800 0.220 0.000 0.929 253 D HN 0.199 nan 8.370 nan 0.000 0.492 254 L N -0.237 120.493 121.223 -0.820 0.000 2.072 254 L HA -0.148 4.205 4.340 0.021 0.000 0.205 254 L C 1.669 178.274 176.870 -0.442 0.000 1.079 254 L CA 1.569 55.757 54.840 -1.088 0.000 0.752 254 L CB -0.586 40.770 42.059 -1.172 0.000 0.906 254 L HN -0.040 nan 8.230 nan 0.000 0.436 255 Y N -0.383 119.810 120.300 -0.179 0.000 2.457 255 Y HA -0.075 4.488 4.550 0.021 0.000 0.292 255 Y C 2.341 178.211 175.900 -0.051 0.000 1.125 255 Y CA 0.553 58.595 58.100 -0.096 0.000 1.254 255 Y CB -0.849 37.562 38.460 -0.081 0.000 1.012 255 Y HN 0.268 nan 8.280 nan 0.000 0.555 256 D N -1.082 119.372 120.400 0.091 0.000 2.117 256 D HA -0.209 4.444 4.640 0.021 0.000 0.198 256 D C 1.928 178.291 176.300 0.104 0.000 0.982 256 D CA 1.208 55.255 54.000 0.079 0.000 0.828 256 D CB -0.575 40.270 40.800 0.074 0.000 0.967 256 D HN 0.334 nan 8.370 nan 0.000 0.464 257 Y N 1.510 121.794 120.300 -0.027 0.000 2.200 257 Y HA -0.102 4.460 4.550 0.020 0.000 0.290 257 Y C 2.186 178.124 175.900 0.064 0.000 1.137 257 Y CA 0.928 59.050 58.100 0.037 0.000 1.163 257 Y CB -0.411 38.050 38.460 0.001 0.000 0.988 257 Y HN -0.106 nan 8.280 nan 0.000 0.518 258 I N -0.102 120.459 120.570 -0.016 0.000 2.315 258 I HA -0.272 3.911 4.170 0.021 0.000 0.248 258 I C 2.444 178.544 176.117 -0.029 0.000 1.117 258 I CA 1.789 63.059 61.300 -0.050 0.000 1.404 258 I CB -0.412 37.627 38.000 0.065 0.000 1.071 258 I HN 0.306 nan 8.210 nan 0.000 0.419 259 D N 1.321 121.720 120.400 -0.001 0.000 2.091 259 D HA -0.227 4.426 4.640 0.021 0.000 0.199 259 D C 2.148 178.412 176.300 -0.060 0.000 0.980 259 D CA 1.252 55.242 54.000 -0.016 0.000 0.831 259 D CB 0.102 40.902 40.800 -0.001 0.000 0.987 259 D HN 0.204 nan 8.370 nan 0.000 0.460 260 K N -0.510 119.827 120.400 -0.105 0.000 2.034 260 K HA -0.224 4.108 4.320 0.021 0.000 0.214 260 K C 1.626 178.010 176.600 -0.360 0.000 1.051 260 K CA 1.535 57.667 56.287 -0.257 0.000 0.931 260 K CB -0.307 31.981 32.500 -0.353 0.000 0.715 260 K HN 0.221 nan 8.250 nan 0.000 0.446 261 Y N 0.538 120.739 120.300 -0.165 0.000 2.470 261 Y HA 0.142 4.705 4.550 0.022 0.000 0.284 261 Y C 0.159 176.039 175.900 -0.034 0.000 1.188 261 Y CA -0.047 57.968 58.100 -0.141 0.000 1.269 261 Y CB -0.165 38.008 38.460 -0.478 0.000 1.094 261 Y HN 0.260 nan 8.280 nan 0.000 0.518 262 N N 1.318 120.045 118.700 0.045 0.000 2.705 262 N HA -0.238 4.515 4.740 0.021 0.000 0.255 262 N C -0.935 174.624 175.510 0.082 0.000 1.008 262 N CA 0.298 53.379 53.050 0.051 0.000 0.742 262 N CB -1.301 37.218 38.487 0.052 0.000 0.906 262 N HN 0.415 nan 8.380 nan 0.000 0.541 263 I N 0.417 121.024 120.570 0.061 0.000 2.441 263 I HA 0.088 4.270 4.170 0.021 0.000 0.287 263 I C 0.794 176.952 176.117 0.069 0.000 1.049 263 I CA -0.284 61.066 61.300 0.084 0.000 1.381 263 I CB 0.773 38.795 38.000 0.036 0.000 1.409 263 I HN 0.088 nan 8.210 nan 0.000 0.523 264 E N 6.593 126.841 120.200 0.080 0.000 1.996 264 E HA 0.246 4.608 4.350 0.021 0.000 0.280 264 E C -0.776 175.882 176.600 0.096 0.000 1.092 264 E CA -0.519 55.924 56.400 0.072 0.000 0.862 264 E CB 1.259 30.996 29.700 0.061 0.000 1.066 264 E HN 0.331 nan 8.360 nan 0.000 0.396 265 L N 2.908 124.194 121.223 0.106 0.000 2.307 265 L HA 0.193 4.546 4.340 0.021 0.000 0.282 265 L C 0.295 177.261 176.870 0.159 0.000 1.051 265 L CA -0.395 54.542 54.840 0.163 0.000 0.804 265 L CB 1.158 43.316 42.059 0.165 0.000 1.197 265 L HN 0.259 nan 8.230 nan 0.000 0.431 266 D N 6.185 126.719 120.400 0.223 0.000 2.472 266 D HA 0.006 4.658 4.640 0.021 0.000 0.248 266 D C -1.620 174.775 176.300 0.157 0.000 1.174 266 D CA -0.994 53.116 54.000 0.183 0.000 0.883 266 D CB 1.457 42.385 40.800 0.213 0.000 1.149 266 D HN 0.378 nan 8.370 nan 0.000 0.488 267 P HA -0.122 nan 4.420 nan 0.000 0.223 267 P C 1.032 178.361 177.300 0.049 0.000 1.144 267 P CA 0.809 63.937 63.100 0.046 0.000 0.783 267 P CB 0.479 32.192 31.700 0.021 0.000 0.771 268 R N -1.414 119.129 120.500 0.072 0.000 2.075 268 R HA 0.025 4.378 4.340 0.021 0.000 0.226 268 R C 2.178 178.551 176.300 0.123 0.000 1.114 268 R CA 0.791 56.927 56.100 0.060 0.000 0.972 268 R CB -1.416 28.899 30.300 0.024 0.000 0.869 268 R HN 0.101 nan 8.270 nan 0.000 0.437 269 F N 1.840 121.778 119.950 -0.019 0.000 2.186 269 F HA -0.126 4.415 4.527 0.022 0.000 0.299 269 F C 1.818 177.663 175.800 0.076 0.000 1.090 269 F CA 1.249 59.260 58.000 0.019 0.000 1.307 269 F CB -0.667 38.410 39.000 0.129 0.000 1.019 269 F HN 0.010 nan 8.300 nan 0.000 0.489 270 N N 0.743 119.447 118.700 0.006 0.000 2.149 270 N HA -0.201 4.551 4.740 0.021 0.000 0.188 270 N C 1.490 176.973 175.510 -0.045 0.000 1.019 270 N CA 1.872 54.880 53.050 -0.069 0.000 0.857 270 N CB -0.479 37.991 38.487 -0.029 0.000 0.997 270 N HN 0.258 nan 8.380 nan 0.000 0.426 271 D N -0.240 120.155 120.400 -0.009 0.000 2.097 271 D HA -0.099 4.554 4.640 0.021 0.000 0.195 271 D C 1.952 178.253 176.300 0.002 0.000 0.989 271 D CA 0.838 54.834 54.000 -0.008 0.000 0.827 271 D CB -0.231 40.571 40.800 0.002 0.000 0.966 271 D HN 0.318 nan 8.370 nan 0.000 0.456 272 I N 0.697 121.291 120.570 0.039 0.000 2.252 272 I HA -0.189 3.994 4.170 0.021 0.000 0.245 272 I C 2.466 178.622 176.117 0.066 0.000 1.102 272 I CA 0.577 61.923 61.300 0.077 0.000 1.385 272 I CB -0.189 37.908 38.000 0.162 0.000 1.064 272 I HN -0.036 nan 8.210 nan 0.000 0.414 273 L N -0.216 120.994 121.223 -0.022 0.000 2.012 273 L HA -0.093 4.260 4.340 0.021 0.000 0.210 273 L C 1.897 178.762 176.870 -0.008 0.000 1.073 273 L CA 1.151 55.974 54.840 -0.028 0.000 0.748 273 L CB -1.376 40.550 42.059 -0.223 0.000 0.891 273 L HN 0.516 nan 8.230 nan 0.000 0.431 274 G N -0.236 108.557 108.800 -0.013 0.000 2.614 274 G HA2 -0.322 3.651 3.960 0.021 0.000 0.303 274 G HA3 -0.322 3.651 3.960 0.021 0.000 0.303 274 G C 0.050 174.920 174.900 -0.051 0.000 1.270 274 G CA -0.010 45.057 45.100 -0.056 0.000 0.988 274 G HN 0.232 nan 8.290 nan 0.000 0.551 275 R N 1.268 121.655 120.500 -0.188 0.000 2.310 275 R HA 0.459 4.812 4.340 0.021 0.000 0.324 275 R C -0.682 175.422 176.300 -0.326 0.000 0.955 275 R CA -0.369 55.647 56.100 -0.139 0.000 0.830 275 R CB 0.869 31.131 30.300 -0.063 0.000 1.154 275 R HN 0.662 nan 8.270 nan 0.000 0.458 276 H N 0.276 119.362 119.070 0.026 0.000 2.538 276 H HA 0.241 4.809 4.556 0.021 0.000 0.353 276 H C 0.101 175.435 175.328 0.009 0.000 1.109 276 H CA -0.501 55.554 56.048 0.012 0.000 1.192 276 H CB 2.160 31.929 29.762 0.011 0.000 1.555 276 H HN 0.573 nan 8.280 nan 0.000 0.518 277 S N 2.693 118.472 115.700 0.131 0.000 2.601 277 S HA 0.276 4.759 4.470 0.021 0.000 0.271 277 S C 0.494 175.121 174.600 0.045 0.000 1.305 277 S CA -0.956 57.282 58.200 0.064 0.000 1.022 277 S CB 1.766 64.985 63.200 0.031 0.000 0.940 277 S HN 0.576 nan 8.310 nan 0.000 0.525 278 R N 1.231 121.744 120.500 0.021 0.000 2.537 278 R HA 0.149 4.502 4.340 0.021 0.000 0.280 278 R C -0.587 175.668 176.300 -0.075 0.000 1.058 278 R CA -0.042 56.049 56.100 -0.016 0.000 1.057 278 R CB 0.302 30.597 30.300 -0.010 0.000 0.973 278 R HN 0.575 nan 8.270 nan 0.000 0.438 279 K N 4.956 125.272 120.400 -0.140 0.000 2.244 279 K HA 0.224 4.556 4.320 0.021 0.000 0.260 279 K C -0.316 176.081 176.600 -0.337 0.000 0.951 279 K CA -0.703 55.459 56.287 -0.207 0.000 0.826 279 K CB 1.849 34.223 32.500 -0.210 0.000 1.108 279 K HN 0.669 nan 8.250 nan 0.000 0.433 280 R N 1.616 121.969 120.500 -0.245 0.000 2.490 280 R HA 0.191 4.543 4.340 0.021 0.000 0.280 280 R C 0.542 176.780 176.300 -0.102 0.000 1.077 280 R CA -0.511 55.485 56.100 -0.173 0.000 1.065 280 R CB 0.620 30.911 30.300 -0.014 0.000 1.003 280 R HN 0.616 nan 8.270 nan 0.000 0.470 281 W N 1.439 122.849 121.300 0.183 0.000 2.421 281 W HA -0.108 4.564 4.660 0.020 0.000 0.270 281 W C 1.009 177.647 176.519 0.199 0.000 1.233 281 W CA 0.817 58.364 57.345 0.337 0.000 1.226 281 W CB -0.163 29.530 29.460 0.389 0.000 1.121 281 W HN 0.727 nan 8.180 nan 0.000 0.579 282 E N 0.066 120.435 120.200 0.282 0.000 2.331 282 E HA -0.180 4.183 4.350 0.021 0.000 0.199 282 E C 1.938 178.503 176.600 -0.058 0.000 1.008 282 E CA 1.015 57.491 56.400 0.126 0.000 0.843 282 E CB -0.333 29.415 29.700 0.080 0.000 0.761 282 E HN 0.190 nan 8.360 nan 0.000 0.507 283 R N -0.898 119.477 120.500 -0.208 0.000 2.236 283 R HA 0.027 4.380 4.340 0.021 0.000 0.208 283 R C 0.867 176.803 176.300 -0.606 0.000 1.036 283 R CA 0.515 56.353 56.100 -0.438 0.000 1.001 283 R CB 0.077 30.043 30.300 -0.557 0.000 0.896 283 R HN 0.228 nan 8.270 nan 0.000 0.464 284 F N -0.106 119.668 119.950 -0.293 0.000 2.754 284 F HA 0.087 4.627 4.527 0.022 0.000 0.297 284 F C 0.829 176.476 175.800 -0.254 0.000 1.122 284 F CA -0.173 57.583 58.000 -0.408 0.000 1.400 284 F CB 0.213 38.634 39.000 -0.966 0.000 1.117 284 F HN -0.319 nan 8.300 nan 0.000 0.587 285 V N 1.052 120.945 119.914 -0.035 0.000 2.572 285 V HA 0.085 4.217 4.120 0.021 0.000 0.291 285 V C -0.329 175.588 176.094 -0.295 0.000 1.039 285 V CA 0.092 62.420 62.300 0.048 0.000 1.055 285 V CB 0.076 31.953 31.823 0.090 0.000 0.969 285 V HN 0.261 nan 8.190 nan 0.000 0.482 286 H N 1.011 120.156 119.070 0.125 0.000 2.960 286 H HA 0.276 4.845 4.556 0.021 0.000 0.338 286 H C 1.169 176.545 175.328 0.080 0.000 1.261 286 H CA -0.009 56.086 56.048 0.077 0.000 1.136 286 H CB 1.528 31.325 29.762 0.058 0.000 1.875 286 H HN 0.582 nan 8.280 nan 0.000 0.550 287 S N 0.245 116.076 115.700 0.218 0.000 2.380 287 S HA -0.274 4.209 4.470 0.021 0.000 0.229 287 S C 1.644 176.335 174.600 0.151 0.000 1.043 287 S CA 1.815 60.101 58.200 0.144 0.000 1.038 287 S CB -0.255 63.009 63.200 0.106 0.000 0.872 287 S HN 0.798 nan 8.310 nan 0.000 0.456 288 E N 3.050 123.340 120.200 0.149 0.000 2.150 288 E HA -0.196 4.167 4.350 0.021 0.000 0.193 288 E C 1.339 178.031 176.600 0.152 0.000 0.985 288 E CA 1.616 58.102 56.400 0.143 0.000 0.814 288 E CB -0.708 29.051 29.700 0.098 0.000 0.752 288 E HN 0.894 nan 8.360 nan 0.000 0.466 289 N N 0.648 119.418 118.700 0.115 0.000 2.197 289 N HA -0.098 4.654 4.740 0.021 0.000 0.201 289 N C 1.765 177.240 175.510 -0.058 0.000 1.148 289 N CA 0.481 53.527 53.050 -0.006 0.000 0.883 289 N CB -0.315 38.221 38.487 0.082 0.000 1.012 289 N HN 0.280 nan 8.380 nan 0.000 0.507 290 Q N 1.045 120.882 119.800 0.062 0.000 2.152 290 Q HA -0.297 4.056 4.340 0.021 0.000 0.206 290 Q C 1.391 177.412 176.000 0.036 0.000 0.985 290 Q CA 1.777 57.618 55.803 0.063 0.000 0.863 290 Q CB -1.163 27.632 28.738 0.095 0.000 0.904 290 Q HN 0.762 nan 8.270 nan 0.000 0.422 291 H N 0.537 119.629 119.070 0.037 0.000 2.524 291 H HA 0.066 4.635 4.556 0.021 0.000 0.282 291 H C 1.452 176.794 175.328 0.024 0.000 1.016 291 H CA 0.660 56.726 56.048 0.029 0.000 1.270 291 H CB -0.087 29.693 29.762 0.029 0.000 1.394 291 H HN 0.301 nan 8.280 nan 0.000 0.568 292 L N 1.342 122.271 121.223 -0.489 0.000 2.607 292 L HA 0.214 4.566 4.340 0.021 0.000 0.228 292 L C -0.150 176.597 176.870 -0.205 0.000 1.123 292 L CA -0.213 54.425 54.840 -0.337 0.000 0.890 292 L CB 0.757 42.567 42.059 -0.415 0.000 1.103 292 L HN -0.007 nan 8.230 nan 0.000 0.468 293 V N -0.549 119.273 119.914 -0.154 0.000 2.540 293 V HA 0.554 4.687 4.120 0.021 0.000 0.302 293 V C -0.101 175.957 176.094 -0.061 0.000 1.035 293 V CA -0.491 61.719 62.300 -0.151 0.000 0.873 293 V CB 1.781 33.534 31.823 -0.117 0.000 0.992 293 V HN 0.267 nan 8.190 nan 0.000 0.428 294 S N 3.856 119.516 115.700 -0.067 0.000 2.627 294 S HA 0.656 5.139 4.470 0.021 0.000 0.283 294 S C -2.466 172.109 174.600 -0.043 0.000 1.127 294 S CA -1.546 56.642 58.200 -0.020 0.000 0.863 294 S CB 2.296 65.510 63.200 0.023 0.000 1.121 294 S HN 0.346 nan 8.310 nan 0.000 0.479 295 P HA -0.177 nan 4.420 nan 0.000 0.216 295 P C 1.575 178.860 177.300 -0.025 0.000 1.153 295 P CA 1.590 64.680 63.100 -0.015 0.000 0.858 295 P CB -0.023 31.678 31.700 0.002 0.000 0.789 296 E N -0.024 120.183 120.200 0.011 0.000 2.150 296 E HA -0.134 4.229 4.350 0.021 0.000 0.193 296 E C 1.855 178.430 176.600 -0.042 0.000 0.985 296 E CA 1.506 57.962 56.400 0.093 0.000 0.814 296 E CB -1.065 28.715 29.700 0.134 0.000 0.752 296 E HN 0.144 nan 8.360 nan 0.000 0.466 297 A N 2.114 124.793 122.820 -0.236 0.000 1.873 297 A HA -0.038 4.295 4.320 0.021 0.000 0.215 297 A C 2.501 179.720 177.584 -0.608 0.000 1.186 297 A CA 1.199 52.810 52.037 -0.711 0.000 0.616 297 A CB -0.738 17.927 19.000 -0.557 0.000 0.823 297 A HN 0.234 nan 8.150 nan 0.000 0.442 298 L N -0.730 120.233 121.223 -0.433 0.000 2.083 298 L HA -0.199 4.154 4.340 0.021 0.000 0.209 298 L C 2.331 178.897 176.870 -0.507 0.000 1.083 298 L CA 1.801 56.337 54.840 -0.507 0.000 0.752 298 L CB -0.613 41.300 42.059 -0.243 0.000 0.899 298 L HN 0.451 nan 8.230 nan 0.000 0.433 299 D N -0.281 119.965 120.400 -0.257 0.000 2.097 299 D HA -0.238 4.415 4.640 0.021 0.000 0.197 299 D C 1.983 178.157 176.300 -0.210 0.000 0.984 299 D CA 0.938 54.869 54.000 -0.115 0.000 0.826 299 D CB 0.001 40.874 40.800 0.122 0.000 0.973 299 D HN 0.147 nan 8.370 nan 0.000 0.460 300 F N 0.916 120.481 119.950 -0.642 0.000 2.046 300 F HA -0.151 4.388 4.527 0.021 0.000 0.297 300 F C 1.990 177.431 175.800 -0.598 0.000 1.123 300 F CA 1.165 58.612 58.000 -0.922 0.000 1.199 300 F CB -1.042 37.287 39.000 -1.119 0.000 0.972 300 F HN 0.091 nan 8.300 nan 0.000 0.474 301 L N 0.854 121.579 121.223 -0.829 0.000 2.013 301 L HA -0.250 4.103 4.340 0.021 0.000 0.212 301 L C 2.161 178.599 176.870 -0.720 0.000 1.073 301 L CA 2.536 56.845 54.840 -0.884 0.000 0.753 301 L CB -1.193 40.306 42.059 -0.933 0.000 0.890 301 L HN 0.284 nan 8.230 nan 0.000 0.432 302 D N -0.417 119.529 120.400 -0.756 0.000 2.158 302 D HA -0.243 4.409 4.640 0.021 0.000 0.197 302 D C 1.866 178.057 176.300 -0.181 0.000 0.995 302 D CA 1.543 55.267 54.000 -0.461 0.000 0.846 302 D CB -0.020 40.546 40.800 -0.391 0.000 0.941 302 D HN 0.374 nan 8.370 nan 0.000 0.456 303 K N -0.851 119.413 120.400 -0.227 0.000 2.444 303 K HA 0.183 4.515 4.320 0.021 0.000 0.193 303 K C 1.472 177.977 176.600 -0.159 0.000 1.024 303 K CA -0.021 56.199 56.287 -0.111 0.000 1.077 303 K CB 0.563 33.050 32.500 -0.021 0.000 0.833 303 K HN 0.237 nan 8.250 nan 0.000 0.517 304 L N -0.272 120.763 121.223 -0.313 0.000 2.467 304 L HA 0.144 4.496 4.340 0.021 0.000 0.213 304 L C 0.701 177.456 176.870 -0.193 0.000 1.053 304 L CA 0.176 54.837 54.840 -0.298 0.000 0.847 304 L CB 0.327 42.053 42.059 -0.554 0.000 1.075 304 L HN 0.070 nan 8.230 nan 0.000 0.479 305 L N 2.219 123.288 121.223 -0.256 0.000 2.648 305 L HA 0.207 4.559 4.340 0.021 0.000 0.238 305 L C -0.255 176.664 176.870 0.082 0.000 1.316 305 L CA -0.106 54.572 54.840 -0.269 0.000 1.241 305 L CB -0.403 41.463 42.059 -0.322 0.000 1.499 305 L HN 0.130 nan 8.230 nan 0.000 0.411 306 R N -0.278 120.331 120.500 0.182 0.000 2.460 306 R HA 0.224 4.577 4.340 0.021 0.000 0.303 306 R C 0.296 176.637 176.300 0.069 0.000 0.968 306 R CA -0.693 55.478 56.100 0.120 0.000 0.889 306 R CB 1.273 31.631 30.300 0.096 0.000 1.123 306 R HN 0.109 nan 8.270 nan 0.000 0.455 307 Y N 0.426 120.704 120.300 -0.038 0.000 2.070 307 Y HA -0.227 4.336 4.550 0.021 0.000 0.280 307 Y C 1.193 176.601 175.900 -0.819 0.000 1.148 307 Y CA 1.520 59.342 58.100 -0.463 0.000 1.125 307 Y CB -0.140 38.077 38.460 -0.404 0.000 0.975 307 Y HN 0.478 nan 8.280 nan 0.000 0.492 308 D N 0.486 120.718 120.400 -0.282 0.000 2.389 308 D HA -0.083 4.569 4.640 0.021 0.000 0.263 308 D C 1.327 177.603 176.300 -0.040 0.000 1.255 308 D CA 0.170 54.117 54.000 -0.088 0.000 0.914 308 D CB 0.123 41.017 40.800 0.156 0.000 1.116 308 D HN 0.463 nan 8.370 nan 0.000 0.502 309 H N 2.992 122.052 119.070 -0.017 0.000 2.422 309 H HA -0.161 4.408 4.556 0.022 0.000 0.298 309 H C 1.322 176.710 175.328 0.100 0.000 1.098 309 H CA 0.988 57.060 56.048 0.040 0.000 1.315 309 H CB -0.110 29.682 29.762 0.050 0.000 1.382 309 H HN 0.536 nan 8.280 nan 0.000 0.523 310 Q N 1.356 120.978 119.800 -0.297 0.000 2.291 310 Q HA -0.086 4.267 4.340 0.021 0.000 0.205 310 Q C 1.675 177.676 176.000 0.002 0.000 0.970 310 Q CA 1.527 57.265 55.803 -0.108 0.000 0.876 310 Q CB 0.175 28.847 28.738 -0.110 0.000 0.935 310 Q HN 0.632 nan 8.270 nan 0.000 0.455 311 S N -0.985 114.725 115.700 0.017 0.000 2.556 311 S HA 0.198 4.681 4.470 0.021 0.000 0.216 311 S C 0.274 174.911 174.600 0.063 0.000 0.970 311 S CA -0.521 57.708 58.200 0.048 0.000 0.912 311 S CB 0.227 63.462 63.200 0.058 0.000 0.790 311 S HN 0.148 nan 8.310 nan 0.000 0.504 312 R N 1.071 121.615 120.500 0.074 0.000 2.490 312 R HA 0.451 4.804 4.340 0.021 0.000 0.278 312 R C -0.241 176.110 176.300 0.084 0.000 1.069 312 R CA -0.559 55.589 56.100 0.080 0.000 1.080 312 R CB 0.567 30.936 30.300 0.115 0.000 1.030 312 R HN 0.296 nan 8.270 nan 0.000 0.491 313 L N 2.320 123.594 121.223 0.084 0.000 2.525 313 L HA -0.007 4.345 4.340 0.021 0.000 0.278 313 L C 1.314 178.265 176.870 0.135 0.000 1.218 313 L CA 0.079 54.993 54.840 0.125 0.000 0.878 313 L CB 0.097 42.271 42.059 0.191 0.000 1.127 313 L HN 0.795 nan 8.230 nan 0.000 0.492 314 T N -0.001 114.625 114.554 0.120 0.000 2.734 314 T HA 0.172 4.535 4.350 0.021 0.000 0.314 314 T C 1.233 176.034 174.700 0.169 0.000 1.057 314 T CA -0.109 62.063 62.100 0.121 0.000 1.047 314 T CB 1.087 69.982 68.868 0.045 0.000 0.991 314 T HN 0.667 nan 8.240 nan 0.000 0.540 315 A N 1.008 123.947 122.820 0.199 0.000 1.930 315 A HA -0.022 4.310 4.320 0.021 0.000 0.217 315 A C 2.436 180.087 177.584 0.111 0.000 1.175 315 A CA 1.721 53.855 52.037 0.163 0.000 0.627 315 A CB -0.870 18.215 19.000 0.142 0.000 0.815 315 A HN 0.829 nan 8.150 nan 0.000 0.443 316 R N 0.470 121.036 120.500 0.111 0.000 2.070 316 R HA -0.109 4.243 4.340 0.021 0.000 0.233 316 R C 1.822 178.183 176.300 0.103 0.000 1.137 316 R CA 2.219 58.369 56.100 0.084 0.000 0.945 316 R CB -0.896 29.449 30.300 0.074 0.000 0.845 316 R HN 0.649 nan 8.270 nan 0.000 0.430 317 E N -0.355 119.914 120.200 0.116 0.000 2.160 317 E HA -0.181 4.182 4.350 0.021 0.000 0.195 317 E C 1.838 178.574 176.600 0.226 0.000 0.991 317 E CA 1.411 57.900 56.400 0.150 0.000 0.810 317 E CB -0.199 29.585 29.700 0.140 0.000 0.742 317 E HN 0.498 nan 8.360 nan 0.000 0.466 318 A N 0.780 123.759 122.820 0.265 0.000 1.898 318 A HA -0.162 4.171 4.320 0.021 0.000 0.216 318 A C 2.079 179.822 177.584 0.265 0.000 1.181 318 A CA 1.267 53.535 52.037 0.385 0.000 0.620 318 A CB -0.385 18.918 19.000 0.504 0.000 0.819 318 A HN 0.156 nan 8.150 nan 0.000 0.442 319 M N -0.615 119.073 119.600 0.147 0.000 2.549 319 M HA -0.085 4.407 4.480 0.021 0.000 0.260 319 M C 0.926 177.368 176.300 0.237 0.000 1.076 319 M CA 1.022 56.396 55.300 0.124 0.000 1.090 319 M CB -0.094 32.491 32.600 -0.026 0.000 1.418 319 M HN 0.432 nan 8.290 nan 0.000 0.486 320 E N -1.292 119.034 120.200 0.209 0.000 2.501 320 E HA 0.060 4.422 4.350 0.021 0.000 0.201 320 E C 0.220 176.929 176.600 0.182 0.000 1.016 320 E CA -0.167 56.337 56.400 0.174 0.000 0.920 320 E CB 0.332 30.108 29.700 0.126 0.000 1.023 320 E HN 0.342 nan 8.360 nan 0.000 0.474 321 H N 0.905 120.054 119.070 0.131 0.000 2.629 321 H HA 0.056 4.625 4.556 0.021 0.000 0.357 321 H C -1.731 173.619 175.328 0.036 0.000 1.121 321 H CA -1.681 54.397 56.048 0.048 0.000 1.406 321 H CB 1.467 31.173 29.762 -0.093 0.000 1.456 321 H HN -0.140 nan 8.280 nan 0.000 0.579 322 P HA -0.206 nan 4.420 nan 0.000 0.217 322 P C 1.177 178.478 177.300 0.001 0.000 1.148 322 P CA 1.121 64.132 63.100 -0.149 0.000 0.828 322 P CB -0.229 31.284 31.700 -0.313 0.000 0.783 323 Y N -0.491 119.772 120.300 -0.060 0.000 2.228 323 Y HA -0.205 4.358 4.550 0.021 0.000 0.285 323 Y C 1.348 176.930 175.900 -0.531 0.000 1.178 323 Y CA 1.482 59.369 58.100 -0.355 0.000 1.202 323 Y CB -0.855 37.201 38.460 -0.673 0.000 0.974 323 Y HN -0.093 nan 8.280 nan 0.000 0.527 324 F N -2.702 117.142 119.950 -0.176 0.000 2.653 324 F HA 0.128 4.667 4.527 0.021 0.000 0.304 324 F C 1.678 177.334 175.800 -0.239 0.000 1.092 324 F CA -0.751 57.056 58.000 -0.323 0.000 1.279 324 F CB -1.100 37.734 39.000 -0.278 0.000 1.044 324 F HN -0.022 nan 8.300 nan 0.000 0.564 325 Y N 1.320 121.560 120.300 -0.100 0.000 2.081 325 Y HA -0.336 4.226 4.550 0.021 0.000 0.280 325 Y C 2.361 178.199 175.900 -0.103 0.000 1.163 325 Y CA 2.560 60.606 58.100 -0.090 0.000 1.135 325 Y CB -0.512 37.899 38.460 -0.081 0.000 0.970 325 Y HN -0.007 nan 8.280 nan 0.000 0.498 326 T N -1.234 113.336 114.554 0.028 0.000 2.896 326 T HA -0.107 4.255 4.350 0.021 0.000 0.263 326 T C 1.944 176.588 174.700 -0.093 0.000 1.050 326 T CA 1.099 63.190 62.100 -0.016 0.000 1.140 326 T CB -0.537 68.384 68.868 0.089 0.000 0.877 326 T HN 0.234 nan 8.240 nan 0.000 0.457 327 V N 2.946 122.746 119.914 -0.191 0.000 2.759 327 V HA -0.101 4.031 4.120 0.021 0.000 0.256 327 V C 2.532 178.445 176.094 -0.302 0.000 1.080 327 V CA 1.308 63.431 62.300 -0.295 0.000 1.101 327 V CB -0.467 31.083 31.823 -0.454 0.000 0.698 327 V HN 0.527 nan 8.190 nan 0.000 0.477 328 V N -1.509 118.160 119.914 -0.408 0.000 2.913 328 V HA -0.098 4.034 4.120 0.021 0.000 0.260 328 V C 1.774 177.723 176.094 -0.242 0.000 1.098 328 V CA 1.690 63.703 62.300 -0.479 0.000 1.121 328 V CB -1.031 30.501 31.823 -0.484 0.000 0.714 328 V HN 0.619 nan 8.190 nan 0.000 0.487 329 K N 1.120 121.418 120.400 -0.170 0.000 2.446 329 K HA 0.227 4.560 4.320 0.021 0.000 0.203 329 K C 0.197 176.786 176.600 -0.018 0.000 1.027 329 K CA -0.031 56.199 56.287 -0.096 0.000 1.166 329 K CB -0.090 32.346 32.500 -0.106 0.000 0.869 329 K HN 0.553 nan 8.250 nan 0.000 0.504 330 D N 1.813 122.230 120.400 0.028 0.000 2.525 330 D HA -0.106 4.546 4.640 0.021 0.000 0.235 330 D C 0.583 176.903 176.300 0.033 0.000 1.137 330 D CA 0.550 54.612 54.000 0.104 0.000 0.868 330 D CB 0.776 41.693 40.800 0.194 0.000 1.180 330 D HN -0.019 nan 8.370 nan 0.000 0.465 331 Q N 3.177 122.972 119.800 -0.009 0.000 2.212 331 Q HA 0.211 4.564 4.340 0.021 0.000 0.213 331 Q C 0.498 176.471 176.000 -0.045 0.000 0.874 331 Q CA 0.344 56.128 55.803 -0.033 0.000 0.965 331 Q CB 0.163 28.870 28.738 -0.051 0.000 1.074 331 Q HN 0.674 nan 8.270 nan 0.000 0.473 332 A N 1.609 124.401 122.820 -0.046 0.000 2.704 332 A HA -0.267 4.065 4.320 0.021 0.000 0.299 332 A C 0.507 178.042 177.584 -0.081 0.000 1.507 332 A CA 1.071 53.075 52.037 -0.054 0.000 0.776 332 A CB -1.782 17.221 19.000 0.005 0.000 1.027 332 A HN 0.479 nan 8.150 nan 0.000 0.475 333 R N -0.227 120.202 120.500 -0.119 0.000 2.449 333 R HA 0.309 4.661 4.340 0.021 0.000 0.296 333 R C 0.530 176.753 176.300 -0.129 0.000 1.047 333 R CA 0.065 56.094 56.100 -0.118 0.000 1.018 333 R CB 0.050 30.267 30.300 -0.138 0.000 0.962 333 R HN 0.412 nan 8.270 nan 0.000 0.428 334 M N 4.059 123.594 119.600 -0.108 0.000 2.869 334 M HA 0.278 4.770 4.480 0.021 0.000 0.353 334 M C 0.164 176.387 176.300 -0.128 0.000 1.224 334 M CA -0.073 55.151 55.300 -0.126 0.000 0.917 334 M CB 0.254 32.785 32.600 -0.116 0.000 1.322 334 M HN 0.914 nan 8.290 nan 0.000 0.516 335 G N 0.000 108.733 108.800 -0.112 0.000 5.446 335 G HA2 0.000 3.973 3.960 0.021 0.000 0.244 335 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 335 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925