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 1cnx_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.297 175.328 -0.052 0.000 0.993 4 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 4 H CB 0.000 29.723 29.762 -0.066 0.000 1.292 5 W N 1.414 122.762 121.300 0.080 0.000 2.187 5 W HA 0.441 5.122 4.660 0.034 0.000 0.348 5 W C -0.345 176.111 176.519 -0.106 0.000 1.282 5 W CA 0.583 57.905 57.345 -0.038 0.000 1.271 5 W CB -0.335 28.910 29.460 -0.358 0.000 1.170 5 W HN 0.724 nan 8.180 nan 0.000 0.583 6 G N 1.633 110.491 108.800 0.097 0.000 2.677 6 G HA2 0.416 4.374 3.960 -0.004 0.000 0.283 6 G HA3 0.416 4.374 3.960 -0.004 0.000 0.283 6 G C -1.868 172.926 174.900 -0.176 0.000 1.221 6 G CA -0.747 44.207 45.100 -0.242 0.000 0.851 6 G HN 0.457 nan 8.290 nan 0.000 0.504 7 Y N 0.670 120.923 120.300 -0.078 0.000 2.707 7 Y HA 0.460 5.000 4.550 -0.016 0.000 0.249 7 Y C 1.493 177.323 175.900 -0.116 0.000 1.166 7 Y CA -0.271 57.795 58.100 -0.057 0.000 1.184 7 Y CB 0.967 39.389 38.460 -0.064 0.000 1.240 7 Y HN 0.676 nan 8.280 nan 0.000 0.547 8 G N 0.256 109.045 108.800 -0.019 0.000 2.621 8 G HA2 0.096 4.054 3.960 -0.004 0.000 0.271 8 G HA3 0.096 4.054 3.960 -0.004 0.000 0.271 8 G C 0.859 175.729 174.900 -0.050 0.000 1.236 8 G CA -0.391 44.696 45.100 -0.023 0.000 0.958 8 G HN 0.244 nan 8.290 nan 0.000 0.512 9 K N -1.398 118.942 120.400 -0.101 0.000 2.211 9 K HA -0.051 4.267 4.320 -0.004 0.000 0.203 9 K C 1.847 178.247 176.600 -0.333 0.000 1.050 9 K CA 1.354 57.510 56.287 -0.219 0.000 0.945 9 K CB -0.103 32.209 32.500 -0.312 0.000 0.732 9 K HN 0.673 nan 8.250 nan 0.000 0.451 10 H N -1.163 117.844 119.070 -0.105 0.000 2.595 10 H HA 0.100 4.653 4.556 -0.006 0.000 0.265 10 H C 0.316 175.272 175.328 -0.620 0.000 0.953 10 H CA 0.737 56.592 56.048 -0.322 0.000 1.197 10 H CB 0.424 30.075 29.762 -0.185 0.000 1.438 10 H HN 0.338 nan 8.280 nan 0.000 0.531 11 N N -0.249 118.312 118.700 -0.231 0.000 2.232 11 N HA 0.098 4.836 4.740 -0.004 0.000 0.240 11 N C 0.494 176.096 175.510 0.153 0.000 1.307 11 N CA 0.113 53.113 53.050 -0.082 0.000 0.859 11 N CB -0.058 38.419 38.487 -0.017 0.000 1.260 11 N HN 0.137 nan 8.380 nan 0.000 0.501 12 G N 1.337 110.196 108.800 0.099 0.000 2.653 12 G HA2 0.304 4.262 3.960 -0.004 0.000 0.265 12 G HA3 0.304 4.262 3.960 -0.004 0.000 0.265 12 G C -1.360 173.215 174.900 -0.541 0.000 1.237 12 G CA -1.025 44.035 45.100 -0.065 0.000 0.946 12 G HN -0.058 nan 8.290 nan 0.000 0.522 13 P HA -0.221 nan 4.420 nan 0.000 0.218 13 P C 1.746 178.540 177.300 -0.843 0.000 1.154 13 P CA 1.837 63.839 63.100 -1.830 0.000 0.872 13 P CB 0.066 31.036 31.700 -1.217 0.000 0.790 14 E N -0.910 119.014 120.200 -0.459 0.000 2.265 14 E HA -0.225 4.123 4.350 -0.004 0.000 0.196 14 E C 1.487 177.971 176.600 -0.194 0.000 0.996 14 E CA 1.374 57.598 56.400 -0.294 0.000 0.832 14 E CB -1.131 28.371 29.700 -0.329 0.000 0.756 14 E HN 0.468 nan 8.360 nan 0.000 0.491 15 H N -1.426 117.619 119.070 -0.041 0.000 2.582 15 H HA 0.042 4.597 4.556 -0.002 0.000 0.269 15 H C 1.312 176.725 175.328 0.141 0.000 0.962 15 H CA 0.326 56.407 56.048 0.056 0.000 1.230 15 H CB -0.060 29.740 29.762 0.065 0.000 1.445 15 H HN 0.203 nan 8.280 nan 0.000 0.528 16 W N 2.146 123.543 121.300 0.162 0.000 2.341 16 W HA -0.177 4.482 4.660 -0.003 0.000 0.283 16 W C 2.409 179.019 176.519 0.152 0.000 1.215 16 W CA 1.428 58.865 57.345 0.153 0.000 1.211 16 W CB -1.284 28.211 29.460 0.058 0.000 1.131 16 W HN 0.593 nan 8.180 nan 0.000 0.552 17 H N -0.713 118.533 119.070 0.292 0.000 2.422 17 H HA -0.089 4.465 4.556 -0.003 0.000 0.298 17 H C 1.917 177.323 175.328 0.129 0.000 1.098 17 H CA 1.991 58.147 56.048 0.181 0.000 1.315 17 H CB -0.740 29.079 29.762 0.094 0.000 1.382 17 H HN 0.038 nan 8.280 nan 0.000 0.523 18 K N 0.020 120.159 120.400 -0.436 0.000 2.057 18 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 18 K C 1.399 177.900 176.600 -0.165 0.000 1.049 18 K CA 1.655 57.758 56.287 -0.308 0.000 0.931 18 K CB 0.093 32.417 32.500 -0.293 0.000 0.714 18 K HN 0.455 nan 8.250 nan 0.000 0.440 19 D N -0.984 119.321 120.400 -0.160 0.000 2.301 19 D HA 0.026 4.664 4.640 -0.004 0.000 0.206 19 D C -0.314 175.529 176.300 -0.761 0.000 0.979 19 D CA 0.697 54.425 54.000 -0.453 0.000 0.874 19 D CB 0.496 40.978 40.800 -0.529 0.000 0.968 19 D HN 0.036 nan 8.370 nan 0.000 0.510 20 F N 0.656 120.603 119.950 -0.005 0.000 2.686 20 F HA 0.282 4.806 4.527 -0.006 0.000 0.365 20 F C -1.794 174.033 175.800 0.046 0.000 1.196 20 F CA -1.956 56.037 58.000 -0.011 0.000 1.198 20 F CB 1.774 40.726 39.000 -0.079 0.000 1.454 20 F HN -0.241 nan 8.300 nan 0.000 0.539 21 P HA -0.175 nan 4.420 nan 0.000 0.221 21 P C 1.874 179.257 177.300 0.137 0.000 1.145 21 P CA 1.208 64.389 63.100 0.135 0.000 0.795 21 P CB 0.542 32.288 31.700 0.077 0.000 0.775 22 I N -0.795 119.858 120.570 0.137 0.000 2.916 22 I HA -0.173 3.995 4.170 -0.004 0.000 0.267 22 I C 1.972 178.159 176.117 0.117 0.000 1.263 22 I CA 0.556 61.920 61.300 0.108 0.000 1.471 22 I CB -0.225 37.829 38.000 0.090 0.000 1.089 22 I HN -0.122 nan 8.210 nan 0.000 0.468 23 A N 0.674 123.593 122.820 0.165 0.000 2.032 23 A HA -0.216 4.102 4.320 -0.004 0.000 0.221 23 A C 1.933 179.587 177.584 0.118 0.000 1.165 23 A CA 1.528 53.672 52.037 0.179 0.000 0.645 23 A CB -0.339 18.826 19.000 0.274 0.000 0.807 23 A HN 0.488 nan 8.150 nan 0.000 0.453 24 K N 0.072 120.528 120.400 0.093 0.000 2.570 24 K HA 0.232 4.550 4.320 -0.004 0.000 0.210 24 K C 0.834 177.460 176.600 0.042 0.000 1.048 24 K CA 0.180 56.493 56.287 0.042 0.000 1.167 24 K CB 0.382 32.888 32.500 0.010 0.000 0.892 24 K HN 0.359 nan 8.250 nan 0.000 0.480 25 G N 1.210 110.046 108.800 0.059 0.000 2.683 25 G HA2 -0.059 3.899 3.960 -0.004 0.000 0.260 25 G HA3 -0.059 3.899 3.960 -0.004 0.000 0.260 25 G C 0.596 175.527 174.900 0.051 0.000 1.238 25 G CA -0.342 44.791 45.100 0.056 0.000 0.934 25 G HN 0.104 nan 8.290 nan 0.000 0.534 26 E N -0.535 119.697 120.200 0.053 0.000 2.435 26 E HA -0.030 4.318 4.350 -0.004 0.000 0.195 26 E C 1.314 177.959 176.600 0.076 0.000 1.029 26 E CA 0.393 56.825 56.400 0.054 0.000 0.865 26 E CB 0.241 29.970 29.700 0.048 0.000 0.833 26 E HN 0.657 nan 8.360 nan 0.000 0.510 27 R N 0.403 120.960 120.500 0.096 0.000 2.647 27 R HA 0.244 4.582 4.340 -0.004 0.000 0.295 27 R C -0.209 176.199 176.300 0.180 0.000 1.267 27 R CA -0.347 55.840 56.100 0.145 0.000 1.386 27 R CB 0.312 30.702 30.300 0.151 0.000 1.309 27 R HN -0.207 nan 8.270 nan 0.000 0.692 28 Q N 0.793 120.682 119.800 0.148 0.000 2.215 28 Q HA 0.442 4.780 4.340 -0.004 0.000 0.256 28 Q C -0.617 175.471 176.000 0.147 0.000 0.972 28 Q CA -0.694 55.200 55.803 0.152 0.000 0.889 28 Q CB 2.006 30.805 28.738 0.102 0.000 1.281 28 Q HN 0.463 nan 8.270 nan 0.000 0.456 29 S N 1.077 116.857 115.700 0.132 0.000 3.225 29 S HA -0.049 4.419 4.470 -0.004 0.000 0.812 29 S C -2.560 172.011 174.600 -0.048 0.000 0.610 29 S CA -0.657 57.573 58.200 0.050 0.000 1.518 29 S CB -0.563 62.766 63.200 0.216 0.000 1.023 29 S HN 0.498 nan 8.310 nan 0.000 0.891 30 P HA 0.734 nan 4.420 nan 0.000 0.279 30 P C -0.353 176.756 177.300 -0.319 0.000 1.276 30 P CA -0.589 62.163 63.100 -0.579 0.000 0.801 30 P CB 0.924 32.166 31.700 -0.763 0.000 1.127 31 V N -3.722 115.987 119.914 -0.341 0.000 3.159 31 V HA 0.592 4.710 4.120 -0.004 0.000 0.308 31 V C -1.156 174.855 176.094 -0.138 0.000 1.190 31 V CA -1.079 61.084 62.300 -0.228 0.000 1.037 31 V CB 1.702 33.302 31.823 -0.372 0.000 1.060 31 V HN 0.407 nan 8.190 nan 0.000 0.437 32 D N 1.033 121.345 120.400 -0.146 0.000 2.264 32 D HA 0.473 5.111 4.640 -0.004 0.000 0.250 32 D C -0.331 175.856 176.300 -0.187 0.000 1.113 32 D CA -0.195 53.730 54.000 -0.124 0.000 0.871 32 D CB 1.013 41.749 40.800 -0.107 0.000 1.167 32 D HN 0.667 nan 8.370 nan 0.000 0.447 33 I N 3.501 123.938 120.570 -0.221 0.000 2.291 33 I HA 0.111 4.279 4.170 -0.004 0.000 0.292 33 I C 0.094 176.009 176.117 -0.337 0.000 1.064 33 I CA -0.411 60.655 61.300 -0.390 0.000 1.269 33 I CB 0.797 38.381 38.000 -0.693 0.000 1.418 33 I HN 0.342 nan 8.210 nan 0.000 0.485 34 D N 5.481 125.731 120.400 -0.249 0.000 2.411 34 D HA 0.034 4.671 4.640 -0.004 0.000 0.225 34 D C 1.422 177.631 176.300 -0.152 0.000 1.156 34 D CA -0.278 53.638 54.000 -0.140 0.000 0.874 34 D CB 1.242 42.002 40.800 -0.067 0.000 1.034 34 D HN 0.656 nan 8.370 nan 0.000 0.502 35 T N 1.199 115.651 114.554 -0.170 0.000 2.929 35 T HA -0.176 4.172 4.350 -0.004 0.000 0.271 35 T C 1.355 175.915 174.700 -0.233 0.000 1.085 35 T CA 1.053 63.059 62.100 -0.157 0.000 1.125 35 T CB -0.231 68.569 68.868 -0.112 0.000 0.874 35 T HN 0.465 nan 8.240 nan 0.000 0.494 36 H N -0.032 119.050 119.070 0.020 0.000 2.544 36 H HA 0.210 4.764 4.556 -0.003 0.000 0.269 36 H C 1.868 177.200 175.328 0.008 0.000 0.970 36 H CA 1.194 57.254 56.048 0.020 0.000 1.219 36 H CB 0.186 29.954 29.762 0.010 0.000 1.421 36 H HN 0.413 nan 8.280 nan 0.000 0.555 37 T N 0.294 114.892 114.554 0.074 0.000 3.015 37 T HA 0.254 4.602 4.350 -0.004 0.000 0.250 37 T C 1.031 175.739 174.700 0.015 0.000 1.057 37 T CA 0.178 62.300 62.100 0.036 0.000 1.066 37 T CB 0.079 68.955 68.868 0.014 0.000 0.959 37 T HN 0.316 nan 8.240 nan 0.000 0.488 38 A N 2.162 124.980 122.820 -0.003 0.000 2.561 38 A HA 0.283 4.601 4.320 -0.004 0.000 0.234 38 A C 0.478 178.083 177.584 0.035 0.000 1.055 38 A CA 0.293 52.342 52.037 0.021 0.000 0.756 38 A CB 0.166 19.202 19.000 0.060 0.000 0.986 38 A HN 0.037 nan 8.150 nan 0.000 0.505 39 K N 2.129 122.552 120.400 0.037 0.000 2.263 39 K HA 0.188 4.506 4.320 -0.004 0.000 0.272 39 K C -1.189 175.413 176.600 0.003 0.000 1.033 39 K CA -0.446 55.856 56.287 0.024 0.000 0.884 39 K CB 0.723 33.230 32.500 0.011 0.000 1.107 39 K HN 0.651 nan 8.250 nan 0.000 0.460 40 Y N 3.630 123.874 120.300 -0.093 0.000 2.605 40 Y HA 0.037 4.585 4.550 -0.004 0.000 0.336 40 Y C -0.321 175.528 175.900 -0.084 0.000 1.111 40 Y CA -0.232 57.785 58.100 -0.139 0.000 1.422 40 Y CB 0.320 38.692 38.460 -0.146 0.000 1.193 40 Y HN 0.431 nan 8.280 nan 0.000 0.526 41 D N 9.369 129.338 120.400 -0.719 0.000 2.441 41 D HA 0.271 4.909 4.640 -0.004 0.000 0.231 41 D C -2.046 173.771 176.300 -0.805 0.000 1.073 41 D CA -2.593 51.048 54.000 -0.600 0.000 0.850 41 D CB 1.794 42.439 40.800 -0.259 0.000 1.062 41 D HN 0.372 nan 8.370 nan 0.000 0.524 42 P HA -0.078 nan 4.420 nan 0.000 0.229 42 P C 1.040 178.228 177.300 -0.187 0.000 1.160 42 P CA 0.514 63.352 63.100 -0.436 0.000 0.777 42 P CB 0.196 31.772 31.700 -0.207 0.000 0.814 43 S N -1.085 114.515 115.700 -0.167 0.000 2.527 43 S HA 0.034 4.502 4.470 -0.004 0.000 0.222 43 S C 0.923 175.492 174.600 -0.051 0.000 0.985 43 S CA -0.181 57.970 58.200 -0.081 0.000 0.921 43 S CB -1.080 62.082 63.200 -0.064 0.000 0.772 43 S HN 0.036 nan 8.310 nan 0.000 0.529 44 L N 2.281 123.462 121.223 -0.071 0.000 2.410 44 L HA 0.297 4.635 4.340 -0.004 0.000 0.273 44 L C 0.176 177.070 176.870 0.040 0.000 1.152 44 L CA -0.256 54.589 54.840 0.009 0.000 0.855 44 L CB 0.698 42.759 42.059 0.004 0.000 1.129 44 L HN 0.177 nan 8.230 nan 0.000 0.463 45 K N 4.178 124.623 120.400 0.075 0.000 2.087 45 K HA 0.417 4.735 4.320 -0.004 0.000 0.255 45 K C -2.344 174.334 176.600 0.129 0.000 0.988 45 K CA -1.610 54.716 56.287 0.066 0.000 0.915 45 K CB 0.393 32.910 32.500 0.028 0.000 1.043 45 K HN 0.285 nan 8.250 nan 0.000 0.457 46 P HA 0.049 nan 4.420 nan 0.000 0.271 46 P C -0.620 176.701 177.300 0.036 0.000 1.218 46 P CA -0.229 62.935 63.100 0.106 0.000 0.780 46 P CB 0.467 32.196 31.700 0.049 0.000 0.901 47 L N 1.205 122.433 121.223 0.008 0.000 2.439 47 L HA 0.232 4.570 4.340 -0.004 0.000 0.269 47 L C 0.865 177.654 176.870 -0.135 0.000 1.179 47 L CA 0.282 55.037 54.840 -0.142 0.000 0.828 47 L CB 0.574 42.500 42.059 -0.222 0.000 1.106 47 L HN 0.368 nan 8.230 nan 0.000 0.467 48 S N 2.154 117.747 115.700 -0.177 0.000 2.667 48 S HA 0.458 4.926 4.470 -0.004 0.000 0.304 48 S C -0.767 173.688 174.600 -0.242 0.000 1.135 48 S CA -0.588 57.511 58.200 -0.168 0.000 1.125 48 S CB 0.692 63.816 63.200 -0.127 0.000 0.996 48 S HN 0.270 nan 8.310 nan 0.000 0.474 49 V N 5.080 124.821 119.914 -0.289 0.000 2.293 49 V HA 0.407 4.525 4.120 -0.004 0.000 0.275 49 V C -0.125 175.715 176.094 -0.424 0.000 1.021 49 V CA -0.543 61.464 62.300 -0.488 0.000 0.815 49 V CB 1.216 32.671 31.823 -0.613 0.000 1.025 49 V HN 0.826 nan 8.190 nan 0.000 0.448 50 S N 5.156 120.662 115.700 -0.324 0.000 2.512 50 S HA 0.449 4.917 4.470 -0.004 0.000 0.291 50 S C -0.198 174.415 174.600 0.022 0.000 1.151 50 S CA -0.356 57.764 58.200 -0.132 0.000 1.120 50 S CB 0.086 63.249 63.200 -0.061 0.000 1.029 50 S HN 0.647 nan 8.310 nan 0.000 0.485 51 Y N 1.386 121.667 120.300 -0.031 0.000 2.612 51 Y HA 0.128 4.678 4.550 -0.001 0.000 0.250 51 Y C 1.707 177.600 175.900 -0.011 0.000 1.175 51 Y CA -1.575 56.507 58.100 -0.030 0.000 1.205 51 Y CB -0.301 38.133 38.460 -0.043 0.000 1.201 51 Y HN 0.554 nan 8.280 nan 0.000 0.532 52 D N -0.259 120.216 120.400 0.125 0.000 2.182 52 D HA -0.223 4.415 4.640 -0.004 0.000 0.201 52 D C 1.204 177.549 176.300 0.074 0.000 0.986 52 D CA 1.101 55.145 54.000 0.074 0.000 0.847 52 D CB 0.096 40.919 40.800 0.038 0.000 0.942 52 D HN 0.272 nan 8.370 nan 0.000 0.467 53 Q N 0.205 120.056 119.800 0.085 0.000 2.280 53 Q HA 0.358 4.696 4.340 -0.004 0.000 0.201 53 Q C -0.011 176.050 176.000 0.101 0.000 0.890 53 Q CA -0.135 55.715 55.803 0.078 0.000 0.947 53 Q CB 0.569 29.344 28.738 0.062 0.000 1.081 53 Q HN 0.365 nan 8.270 nan 0.000 0.502 54 A N 0.119 123.010 122.820 0.118 0.000 2.561 54 A HA 0.187 4.505 4.320 -0.004 0.000 0.234 54 A C -0.114 177.623 177.584 0.256 0.000 1.055 54 A CA 0.589 52.724 52.037 0.163 0.000 0.756 54 A CB 0.223 19.273 19.000 0.084 0.000 0.986 54 A HN 0.197 nan 8.150 nan 0.000 0.505 55 T N 2.385 117.154 114.554 0.358 0.000 3.009 55 T HA 0.442 4.790 4.350 -0.004 0.000 0.346 55 T C 0.101 174.931 174.700 0.216 0.000 1.092 55 T CA 0.025 62.270 62.100 0.241 0.000 1.080 55 T CB 0.498 69.453 68.868 0.144 0.000 1.037 55 T HN 0.993 nan 8.240 nan 0.000 0.487 56 S N 3.246 118.942 115.700 -0.008 0.000 2.601 56 S HA 0.604 5.072 4.470 -0.004 0.000 0.271 56 S C 0.756 175.230 174.600 -0.210 0.000 1.305 56 S CA -0.806 57.076 58.200 -0.529 0.000 1.022 56 S CB 0.987 63.891 63.200 -0.494 0.000 0.940 56 S HN 0.571 nan 8.310 nan 0.000 0.525 57 L N 0.561 121.656 121.223 -0.212 0.000 2.638 57 L HA 0.407 4.745 4.340 -0.004 0.000 0.195 57 L C 0.735 177.582 176.870 -0.038 0.000 1.065 57 L CA -0.143 54.643 54.840 -0.090 0.000 0.859 57 L CB 0.125 42.145 42.059 -0.066 0.000 1.269 57 L HN 0.879 nan 8.230 nan 0.000 0.484 58 R N -0.434 120.028 120.500 -0.064 0.000 2.733 58 R HA 0.601 4.939 4.340 -0.004 0.000 0.272 58 R C -1.489 174.728 176.300 -0.137 0.000 1.029 58 R CA -0.616 55.466 56.100 -0.029 0.000 0.888 58 R CB 1.693 31.963 30.300 -0.051 0.000 1.251 58 R HN -0.016 nan 8.270 nan 0.000 0.464 59 I N 1.676 122.134 120.570 -0.187 0.000 2.498 59 I HA 0.609 4.776 4.170 -0.004 0.000 0.290 59 I C -1.799 174.204 176.117 -0.191 0.000 1.032 59 I CA -1.436 59.666 61.300 -0.330 0.000 1.073 59 I CB 1.863 39.483 38.000 -0.633 0.000 1.251 59 I HN 0.723 nan 8.210 nan 0.000 0.426 60 L N 7.876 129.011 121.223 -0.145 0.000 2.431 60 L HA 0.556 4.894 4.340 -0.004 0.000 0.266 60 L C -1.453 175.387 176.870 -0.051 0.000 0.978 60 L CA -0.306 54.477 54.840 -0.095 0.000 0.822 60 L CB 1.840 43.842 42.059 -0.095 0.000 1.310 60 L HN 0.615 nan 8.230 nan 0.000 0.409 61 N N 2.542 121.216 118.700 -0.044 0.000 2.414 61 N HA 0.214 4.952 4.740 -0.004 0.000 0.256 61 N C -0.166 175.310 175.510 -0.057 0.000 1.029 61 N CA -0.185 52.855 53.050 -0.016 0.000 0.948 61 N CB 0.847 39.330 38.487 -0.007 0.000 1.102 61 N HN 0.803 nan 8.380 nan 0.000 0.496 62 N N 2.971 121.599 118.700 -0.119 0.000 2.236 62 N HA 0.174 4.912 4.740 -0.004 0.000 0.196 62 N C 1.017 176.431 175.510 -0.159 0.000 1.114 62 N CA 0.378 53.319 53.050 -0.181 0.000 0.859 62 N CB 0.215 38.518 38.487 -0.307 0.000 0.982 62 N HN 0.645 nan 8.380 nan 0.000 0.493 63 G N 0.540 109.307 108.800 -0.055 0.000 2.213 63 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.236 63 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.236 63 G C 0.652 175.715 174.900 0.272 0.000 0.991 63 G CA 0.479 45.631 45.100 0.087 0.000 0.629 63 G HN 0.706 nan 8.290 nan 0.000 0.517 64 H N -1.060 118.121 119.070 0.184 0.000 3.440 64 H HA 0.726 5.289 4.556 0.011 0.000 0.259 64 H C 0.781 176.263 175.328 0.256 0.000 1.120 64 H CA 0.933 57.182 56.048 0.335 0.000 1.191 64 H CB 0.351 30.274 29.762 0.269 0.000 1.537 64 H HN 1.501 nan 8.280 nan 0.000 0.547 65 A N 1.114 123.930 122.820 -0.007 0.000 2.526 65 A HA 0.460 4.778 4.320 -0.004 0.000 0.306 65 A C -2.027 175.582 177.584 0.041 0.000 1.088 65 A CA -0.568 51.485 52.037 0.026 0.000 0.600 65 A CB 0.180 19.133 19.000 -0.078 0.000 1.423 65 A HN 0.237 nan 8.150 nan 0.000 0.582 66 F N 0.277 120.254 119.950 0.044 0.000 2.507 66 F HA 0.778 5.290 4.527 -0.025 0.000 0.325 66 F C -0.595 175.160 175.800 -0.075 0.000 1.116 66 F CA -0.807 57.142 58.000 -0.085 0.000 0.930 66 F CB 1.315 40.218 39.000 -0.162 0.000 1.146 66 F HN 0.493 nan 8.300 nan 0.000 0.447 67 N N 2.351 121.004 118.700 -0.078 0.000 2.321 67 N HA 0.572 5.310 4.740 -0.004 0.000 0.299 67 N C -1.638 173.718 175.510 -0.257 0.000 1.048 67 N CA -1.058 51.896 53.050 -0.161 0.000 0.836 67 N CB 2.756 41.164 38.487 -0.132 0.000 1.269 67 N HN 0.436 nan 8.380 nan 0.000 0.486 68 V N 2.323 121.948 119.914 -0.482 0.000 2.333 68 V HA 0.173 4.291 4.120 -0.004 0.000 0.274 68 V C -0.115 175.726 176.094 -0.420 0.000 1.028 68 V CA -0.498 61.398 62.300 -0.672 0.000 0.851 68 V CB 0.683 31.753 31.823 -1.254 0.000 1.000 68 V HN 0.657 nan 8.190 nan 0.000 0.456 69 E N 4.485 124.494 120.200 -0.317 0.000 2.266 69 E HA 0.605 4.952 4.350 -0.004 0.000 0.277 69 E C -1.276 175.163 176.600 -0.269 0.000 1.018 69 E CA -0.307 56.001 56.400 -0.153 0.000 0.840 69 E CB 1.525 31.161 29.700 -0.108 0.000 1.082 69 E HN 0.499 nan 8.360 nan 0.000 0.395 70 F N 0.694 120.629 119.950 -0.025 0.000 2.561 70 F HA 0.174 4.700 4.527 -0.002 0.000 0.321 70 F C 0.255 176.074 175.800 0.033 0.000 1.065 70 F CA -1.136 56.873 58.000 0.016 0.000 0.934 70 F CB 1.411 40.418 39.000 0.011 0.000 1.215 70 F HN 0.327 nan 8.300 nan 0.000 0.471 71 D N 1.701 122.238 120.400 0.229 0.000 2.358 71 D HA 0.078 4.716 4.640 -0.004 0.000 0.258 71 D C -0.141 176.271 176.300 0.187 0.000 1.223 71 D CA -0.049 54.048 54.000 0.162 0.000 0.886 71 D CB 0.471 41.342 40.800 0.118 0.000 1.120 71 D HN 0.531 nan 8.370 nan 0.000 0.482 72 D N 1.075 121.599 120.400 0.205 0.000 2.670 72 D HA -0.031 4.606 4.640 -0.004 0.000 0.255 72 D C 0.795 177.258 176.300 0.271 0.000 1.286 72 D CA -0.250 53.901 54.000 0.250 0.000 0.830 72 D CB -0.348 40.707 40.800 0.425 0.000 1.065 72 D HN 0.190 nan 8.370 nan 0.000 0.486 73 S N -1.011 114.799 115.700 0.184 0.000 2.527 73 S HA 0.035 4.503 4.470 -0.004 0.000 0.222 73 S C 0.704 175.381 174.600 0.128 0.000 0.985 73 S CA 0.150 58.445 58.200 0.159 0.000 0.921 73 S CB -0.011 63.255 63.200 0.109 0.000 0.772 73 S HN 0.312 nan 8.310 nan 0.000 0.529 74 Q N -0.276 119.585 119.800 0.103 0.000 2.511 74 Q HA 0.326 4.664 4.340 -0.004 0.000 0.289 74 Q C -1.845 174.172 176.000 0.028 0.000 1.021 74 Q CA -0.862 54.977 55.803 0.060 0.000 0.785 74 Q CB 1.199 29.968 28.738 0.051 0.000 1.472 74 Q HN 0.008 nan 8.270 nan 0.000 0.411 75 D N 1.365 121.765 120.400 0.001 0.000 2.848 75 D HA 0.046 4.684 4.640 -0.004 0.000 0.232 75 D C 0.376 176.680 176.300 0.008 0.000 1.107 75 D CA 0.531 54.518 54.000 -0.023 0.000 1.020 75 D CB 0.240 41.017 40.800 -0.037 0.000 1.148 75 D HN 0.275 nan 8.370 nan 0.000 0.453 76 K N 0.233 120.651 120.400 0.029 0.000 2.007 76 K HA 0.086 4.403 4.320 -0.004 0.000 0.206 76 K C 0.757 177.399 176.600 0.070 0.000 1.047 76 K CA 0.697 57.016 56.287 0.053 0.000 0.937 76 K CB 0.324 32.869 32.500 0.075 0.000 0.718 76 K HN 0.122 nan 8.250 nan 0.000 0.438 77 A N 1.584 124.445 122.820 0.070 0.000 2.340 77 A HA 0.475 4.793 4.320 -0.004 0.000 0.297 77 A C -0.586 177.111 177.584 0.189 0.000 1.195 77 A CA -0.730 51.401 52.037 0.157 0.000 0.769 77 A CB 0.800 19.776 19.000 -0.040 0.000 1.163 77 A HN 0.058 nan 8.150 nan 0.000 0.472 78 V N 0.814 120.847 119.914 0.199 0.000 3.001 78 V HA 0.814 4.932 4.120 -0.004 0.000 0.314 78 V C -0.705 175.405 176.094 0.027 0.000 1.099 78 V CA -1.014 61.355 62.300 0.115 0.000 0.989 78 V CB 1.938 33.768 31.823 0.011 0.000 1.040 78 V HN 0.802 nan 8.190 nan 0.000 0.434 79 L N 3.228 124.425 121.223 -0.043 0.000 2.356 79 L HA 0.762 5.100 4.340 -0.004 0.000 0.277 79 L C -0.564 176.205 176.870 -0.170 0.000 0.996 79 L CA -0.408 54.283 54.840 -0.249 0.000 0.822 79 L CB 1.748 43.439 42.059 -0.613 0.000 1.256 79 L HN 1.139 nan 8.230 nan 0.000 0.413 80 K N 2.755 123.041 120.400 -0.190 0.000 2.533 80 K HA 0.847 5.165 4.320 -0.004 0.000 0.284 80 K C -0.163 176.340 176.600 -0.162 0.000 1.025 80 K CA -0.324 55.886 56.287 -0.128 0.000 0.900 80 K CB 1.704 34.166 32.500 -0.063 0.000 1.519 80 K HN 0.684 nan 8.250 nan 0.000 0.432 81 G N -0.453 108.277 108.800 -0.117 0.000 2.584 81 G HA2 0.181 4.139 3.960 -0.004 0.000 0.229 81 G HA3 0.181 4.139 3.960 -0.004 0.000 0.229 81 G C 0.546 175.361 174.900 -0.142 0.000 1.320 81 G CA 0.278 45.318 45.100 -0.101 0.000 0.891 81 G HN 1.794 nan 8.290 nan 0.000 0.573 82 G N -0.789 107.951 108.800 -0.101 0.000 2.582 82 G HA2 0.003 3.961 3.960 -0.004 0.000 0.288 82 G HA3 0.003 3.961 3.960 -0.004 0.000 0.288 82 G C -0.426 174.454 174.900 -0.034 0.000 1.247 82 G CA 1.487 46.524 45.100 -0.105 0.000 0.972 82 G HN 1.571 nan 8.290 nan 0.000 0.557 83 P HA 0.221 nan 4.420 nan 0.000 0.249 83 P C 0.748 178.006 177.300 -0.070 0.000 1.229 83 P CA 0.383 63.471 63.100 -0.019 0.000 0.788 83 P CB 0.007 31.716 31.700 0.014 0.000 1.072 84 L N 0.187 121.327 121.223 -0.138 0.000 2.399 84 L HA 0.402 4.740 4.340 -0.004 0.000 0.265 84 L C 0.424 177.287 176.870 -0.011 0.000 1.089 84 L CA -0.392 54.374 54.840 -0.124 0.000 0.802 84 L CB 0.551 42.421 42.059 -0.316 0.000 1.180 84 L HN -0.220 nan 8.230 nan 0.000 0.454 85 D N 1.313 121.765 120.400 0.085 0.000 2.502 85 D HA 0.523 5.161 4.640 -0.004 0.000 0.249 85 D C 0.224 176.599 176.300 0.125 0.000 1.092 85 D CA 0.311 54.356 54.000 0.075 0.000 0.839 85 D CB 2.101 42.930 40.800 0.048 0.000 1.264 85 D HN 0.759 nan 8.370 nan 0.000 0.511 86 G N 2.002 110.833 108.800 0.053 0.000 2.698 86 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.225 86 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.225 86 G C -0.411 174.523 174.900 0.058 0.000 1.345 86 G CA -0.788 44.314 45.100 0.004 0.000 0.871 86 G HN 0.436 nan 8.290 nan 0.000 0.540 87 T N 0.693 115.218 114.554 -0.048 0.000 2.837 87 T HA 0.597 4.945 4.350 -0.004 0.000 0.285 87 T C -0.941 173.661 174.700 -0.163 0.000 0.984 87 T CA 0.191 62.260 62.100 -0.051 0.000 1.049 87 T CB 1.171 69.974 68.868 -0.108 0.000 0.947 87 T HN 0.496 nan 8.240 nan 0.000 0.472 88 Y N 1.772 121.968 120.300 -0.174 0.000 2.326 88 Y HA 0.422 4.969 4.550 -0.005 0.000 0.331 88 Y C 0.715 176.527 175.900 -0.146 0.000 0.962 88 Y CA -0.991 57.004 58.100 -0.175 0.000 1.167 88 Y CB 1.226 39.602 38.460 -0.139 0.000 1.148 88 Y HN 0.373 nan 8.280 nan 0.000 0.463 89 R N 2.866 123.197 120.500 -0.282 0.000 2.308 89 R HA 0.340 4.678 4.340 -0.004 0.000 0.305 89 R C -0.854 175.355 176.300 -0.153 0.000 1.053 89 R CA -1.042 54.877 56.100 -0.301 0.000 0.957 89 R CB 1.021 30.888 30.300 -0.722 0.000 1.022 89 R HN 0.549 nan 8.270 nan 0.000 0.461 90 L N 4.772 125.958 121.223 -0.061 0.000 2.418 90 L HA 0.087 4.425 4.340 -0.004 0.000 0.274 90 L C 0.526 177.336 176.870 -0.099 0.000 1.135 90 L CA 0.820 55.468 54.840 -0.320 0.000 0.870 90 L CB 0.453 42.206 42.059 -0.509 0.000 1.154 90 L HN 0.801 nan 8.230 nan 0.000 0.462 91 I N 2.746 123.323 120.570 0.011 0.000 3.300 91 I HA 0.174 4.341 4.170 -0.004 0.000 0.279 91 I C -0.125 176.080 176.117 0.146 0.000 1.172 91 I CA 0.090 61.489 61.300 0.164 0.000 1.431 91 I CB 0.301 38.443 38.000 0.237 0.000 1.240 91 I HN 0.903 nan 8.210 nan 0.000 0.453 92 Q N 0.410 120.273 119.800 0.105 0.000 2.687 92 Q HA 0.404 4.742 4.340 -0.004 0.000 0.295 92 Q C -1.275 174.837 176.000 0.185 0.000 0.920 92 Q CA -0.808 55.088 55.803 0.154 0.000 0.766 92 Q CB 1.588 30.357 28.738 0.052 0.000 1.467 92 Q HN 0.158 nan 8.270 nan 0.000 0.415 93 F N -0.887 119.138 119.950 0.124 0.000 2.588 93 F HA 0.898 5.427 4.527 0.003 0.000 0.310 93 F C -1.108 174.648 175.800 -0.074 0.000 1.082 93 F CA -0.527 57.447 58.000 -0.043 0.000 0.929 93 F CB 1.967 40.911 39.000 -0.094 0.000 1.254 93 F HN 0.878 nan 8.300 nan 0.000 0.455 94 H N 0.113 119.216 119.070 0.055 0.000 2.948 94 H HA 0.662 5.220 4.556 0.003 0.000 0.315 94 H C -2.302 172.822 175.328 -0.341 0.000 1.360 94 H CA -1.114 54.819 56.048 -0.192 0.000 1.125 94 H CB 1.805 31.477 29.762 -0.149 0.000 1.844 94 H HN 0.656 nan 8.280 nan 0.000 0.529 95 F N -0.312 119.590 119.950 -0.080 0.000 2.620 95 F HA 0.496 5.017 4.527 -0.011 0.000 0.320 95 F C -0.025 175.821 175.800 0.077 0.000 1.069 95 F CA -0.714 57.329 58.000 0.072 0.000 0.953 95 F CB 1.901 41.057 39.000 0.260 0.000 1.322 95 F HN 0.439 nan 8.300 nan 0.000 0.479 96 H N 0.157 119.584 119.070 0.596 0.000 2.667 96 H HA 0.352 4.910 4.556 0.002 0.000 0.353 96 H C -1.536 174.143 175.328 0.585 0.000 1.072 96 H CA -0.921 55.364 56.048 0.395 0.000 1.214 96 H CB 2.015 31.974 29.762 0.328 0.000 1.600 96 H HN 0.829 nan 8.280 nan 0.000 0.527 97 W N 1.732 123.304 121.300 0.453 0.000 3.047 97 W HA 0.710 5.357 4.660 -0.021 0.000 0.341 97 W C -0.663 176.090 176.519 0.390 0.000 1.225 97 W CA -1.394 56.175 57.345 0.375 0.000 1.150 97 W CB 0.572 30.269 29.460 0.396 0.000 1.470 97 W HN 0.666 nan 8.180 nan 0.000 0.578 98 G N -0.193 108.906 108.800 0.498 0.000 2.521 98 G HA2 0.416 4.374 3.960 -0.004 0.000 0.323 98 G HA3 0.416 4.374 3.960 -0.004 0.000 0.323 98 G C 0.256 175.390 174.900 0.390 0.000 1.211 98 G CA -0.427 44.913 45.100 0.401 0.000 0.979 98 G HN 0.862 nan 8.290 nan 0.000 0.490 99 S N -1.209 114.673 115.700 0.303 0.000 2.501 99 S HA 0.250 4.718 4.470 -0.004 0.000 0.220 99 S C 0.573 175.281 174.600 0.181 0.000 0.997 99 S CA 0.194 58.537 58.200 0.237 0.000 0.919 99 S CB -0.084 63.232 63.200 0.194 0.000 0.778 99 S HN 0.204 nan 8.310 nan 0.000 0.523 100 L N 1.379 122.704 121.223 0.169 0.000 2.376 100 L HA 0.492 4.830 4.340 -0.004 0.000 0.258 100 L C 0.043 176.970 176.870 0.095 0.000 1.013 100 L CA -0.391 54.517 54.840 0.112 0.000 0.822 100 L CB 1.430 43.544 42.059 0.091 0.000 1.388 100 L HN -0.069 nan 8.230 nan 0.000 0.413 101 D N 1.353 121.788 120.400 0.059 0.000 2.218 101 D HA -0.086 4.552 4.640 -0.004 0.000 0.204 101 D C 1.720 178.028 176.300 0.014 0.000 0.976 101 D CA 1.412 55.436 54.000 0.040 0.000 0.853 101 D CB 0.259 41.072 40.800 0.021 0.000 0.939 101 D HN 0.850 nan 8.370 nan 0.000 0.481 102 G N -0.143 108.657 108.800 0.000 0.000 2.848 102 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.208 102 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.208 102 G C 0.478 175.327 174.900 -0.084 0.000 1.152 102 G CA 0.126 45.200 45.100 -0.043 0.000 0.789 102 G HN 0.386 nan 8.290 nan 0.000 0.531 103 Q N -3.403 116.355 119.800 -0.070 0.000 2.534 103 Q HA 0.600 4.938 4.340 -0.004 0.000 0.290 103 Q C 0.097 175.991 176.000 -0.176 0.000 0.991 103 Q CA -0.538 55.142 55.803 -0.205 0.000 0.783 103 Q CB 1.630 30.286 28.738 -0.136 0.000 1.470 103 Q HN 0.364 nan 8.270 nan 0.000 0.406 104 G N 0.601 109.081 108.800 -0.533 0.000 3.211 104 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.202 104 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.202 104 G C 0.065 174.875 174.900 -0.150 0.000 1.035 104 G CA 0.056 45.014 45.100 -0.237 0.000 0.846 104 G HN 1.113 nan 8.290 nan 0.000 0.464 105 S N 0.551 116.184 115.700 -0.112 0.000 2.603 105 S HA 0.610 5.078 4.470 -0.004 0.000 0.268 105 S C 0.844 175.460 174.600 0.027 0.000 1.317 105 S CA 0.516 58.805 58.200 0.148 0.000 1.012 105 S CB 2.104 65.536 63.200 0.387 0.000 0.926 105 S HN 0.358 nan 8.310 nan 0.000 0.539 106 E N 0.792 121.110 120.200 0.196 0.000 2.045 106 E HA 0.022 4.370 4.350 -0.004 0.000 0.190 106 E C -0.057 176.556 176.600 0.021 0.000 0.968 106 E CA 0.586 57.050 56.400 0.107 0.000 0.813 106 E CB -0.222 29.505 29.700 0.045 0.000 0.780 106 E HN 0.767 nan 8.360 nan 0.000 0.455 107 H N 0.470 119.660 119.070 0.200 0.000 2.615 107 H HA 0.144 4.698 4.556 -0.004 0.000 0.363 107 H C 0.051 175.516 175.328 0.228 0.000 1.148 107 H CA 0.464 56.630 56.048 0.197 0.000 1.401 107 H CB 0.976 30.911 29.762 0.288 0.000 1.461 107 H HN 0.043 nan 8.280 nan 0.000 0.588 108 T N -1.055 113.607 114.554 0.180 0.000 2.906 108 T HA 0.613 4.961 4.350 -0.004 0.000 0.295 108 T C -1.012 173.646 174.700 -0.070 0.000 1.061 108 T CA -0.995 61.097 62.100 -0.013 0.000 1.000 108 T CB 1.179 69.996 68.868 -0.086 0.000 1.103 108 T HN 0.281 nan 8.240 nan 0.000 0.486 109 V N 2.447 122.264 119.914 -0.162 0.000 2.407 109 V HA 0.372 4.490 4.120 -0.004 0.000 0.291 109 V C -0.503 175.505 176.094 -0.144 0.000 1.018 109 V CA -0.685 61.504 62.300 -0.186 0.000 0.842 109 V CB 1.005 32.763 31.823 -0.109 0.000 0.996 109 V HN 1.129 nan 8.190 nan 0.000 0.426 110 D N 4.890 125.210 120.400 -0.132 0.000 2.686 110 D HA -0.178 4.460 4.640 -0.004 0.000 0.235 110 D C 1.003 177.253 176.300 -0.083 0.000 1.160 110 D CA 0.842 54.798 54.000 -0.074 0.000 0.645 110 D CB -0.435 40.354 40.800 -0.018 0.000 1.039 110 D HN 0.806 nan 8.370 nan 0.000 0.423 111 K N -2.544 117.796 120.400 -0.100 0.000 3.472 111 K HA -0.258 4.060 4.320 -0.004 0.000 0.315 111 K C 0.508 177.026 176.600 -0.136 0.000 1.320 111 K CA 1.142 57.369 56.287 -0.100 0.000 0.962 111 K CB -1.291 31.165 32.500 -0.074 0.000 1.251 111 K HN 0.576 nan 8.250 nan 0.000 0.443 112 K N 2.144 122.437 120.400 -0.179 0.000 2.297 112 K HA 0.158 4.476 4.320 -0.004 0.000 0.286 112 K C -0.363 176.021 176.600 -0.361 0.000 1.053 112 K CA 0.001 56.119 56.287 -0.281 0.000 0.940 112 K CB 0.542 32.835 32.500 -0.344 0.000 1.019 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.229 123.414 120.400 -0.359 0.000 2.138 113 K HA 0.235 4.553 4.320 -0.004 0.000 0.263 113 K C -0.972 175.388 176.600 -0.400 0.000 0.965 113 K CA -0.644 55.447 56.287 -0.326 0.000 0.868 113 K CB 1.031 33.352 32.500 -0.299 0.000 1.083 113 K HN 0.372 nan 8.250 nan 0.000 0.443 114 Y N -0.262 119.937 120.300 -0.168 0.000 2.519 114 Y HA 0.258 4.805 4.550 -0.004 0.000 0.324 114 Y C 1.272 177.162 175.900 -0.017 0.000 1.214 114 Y CA -0.417 57.641 58.100 -0.069 0.000 1.260 114 Y CB 1.296 39.757 38.460 0.002 0.000 1.311 114 Y HN 0.732 nan 8.280 nan 0.000 0.505 115 A N 0.757 123.706 122.820 0.215 0.000 2.067 115 A HA 0.401 4.719 4.320 -0.004 0.000 0.219 115 A C 0.750 178.471 177.584 0.229 0.000 1.158 115 A CA 1.551 53.680 52.037 0.154 0.000 0.661 115 A CB -0.511 18.557 19.000 0.112 0.000 0.801 115 A HN 0.772 nan 8.150 nan 0.000 0.452 116 A N -1.720 121.282 122.820 0.303 0.000 2.540 116 A HA 0.663 4.980 4.320 -0.004 0.000 0.291 116 A C -1.080 176.759 177.584 0.425 0.000 1.083 116 A CA -0.200 52.085 52.037 0.414 0.000 0.650 116 A CB 0.657 19.931 19.000 0.456 0.000 1.292 116 A HN 0.217 nan 8.150 nan 0.000 0.435 117 E N -0.053 120.418 120.200 0.452 0.000 2.291 117 E HA 0.485 4.833 4.350 -0.004 0.000 0.276 117 E C -2.111 174.575 176.600 0.143 0.000 0.896 117 E CA -0.622 55.945 56.400 0.278 0.000 0.774 117 E CB 1.700 31.552 29.700 0.253 0.000 1.227 117 E HN 0.782 nan 8.360 nan 0.000 0.413 118 L N 4.807 126.047 121.223 0.029 0.000 2.275 118 L HA 0.433 4.771 4.340 -0.004 0.000 0.288 118 L C -1.472 175.272 176.870 -0.209 0.000 1.046 118 L CA -0.037 54.627 54.840 -0.294 0.000 0.805 118 L CB 0.820 42.709 42.059 -0.283 0.000 1.193 118 L HN 0.618 nan 8.230 nan 0.000 0.426 119 H N 5.392 124.291 119.070 -0.284 0.000 2.539 119 H HA 0.493 5.045 4.556 -0.005 0.000 0.332 119 H C -1.009 174.177 175.328 -0.238 0.000 1.031 119 H CA -0.818 55.119 56.048 -0.185 0.000 1.206 119 H CB 1.495 31.165 29.762 -0.154 0.000 1.446 119 H HN 0.509 nan 8.280 nan 0.000 0.496 120 L N 4.659 125.915 121.223 0.056 0.000 2.277 120 L HA 0.270 4.607 4.340 -0.004 0.000 0.284 120 L C -0.539 176.346 176.870 0.025 0.000 1.028 120 L CA -0.709 54.153 54.840 0.037 0.000 0.835 120 L CB 1.019 43.146 42.059 0.113 0.000 1.215 120 L HN 0.370 nan 8.230 nan 0.000 0.425 121 V N 2.576 122.459 119.914 -0.051 0.000 2.432 121 V HA 0.325 4.443 4.120 -0.004 0.000 0.275 121 V C -0.424 175.601 176.094 -0.114 0.000 1.043 121 V CA -0.539 61.786 62.300 0.041 0.000 0.925 121 V CB 0.677 32.610 31.823 0.184 0.000 0.985 121 V HN 0.614 nan 8.190 nan 0.000 0.466 122 H N 3.395 122.579 119.070 0.190 0.000 2.717 122 H HA 0.624 5.179 4.556 -0.001 0.000 0.366 122 H C -0.795 174.768 175.328 0.392 0.000 1.132 122 H CA -0.674 55.505 56.048 0.219 0.000 1.180 122 H CB 1.595 31.444 29.762 0.145 0.000 1.678 122 H HN 0.804 nan 8.280 nan 0.000 0.537 123 W N 1.501 123.025 121.300 0.373 0.000 2.736 123 W HA 0.430 5.087 4.660 -0.004 0.000 0.335 123 W C -0.790 175.708 176.519 -0.034 0.000 1.059 123 W CA -0.905 56.574 57.345 0.223 0.000 1.226 123 W CB 1.050 30.668 29.460 0.265 0.000 1.416 123 W HN 0.459 nan 8.180 nan 0.000 0.505 124 N N 3.552 122.192 118.700 -0.100 0.000 2.416 124 N HA -0.018 4.720 4.740 -0.004 0.000 0.271 124 N C 0.755 176.167 175.510 -0.163 0.000 1.245 124 N CA 0.613 53.298 53.050 -0.608 0.000 0.940 124 N CB 0.723 38.929 38.487 -0.469 0.000 1.175 124 N HN 0.548 nan 8.380 nan 0.000 0.483 128 Y N 1.617 121.961 120.300 0.073 0.000 2.466 128 Y HA 0.331 4.879 4.550 -0.004 0.000 0.272 128 Y C 1.873 177.822 175.900 0.081 0.000 1.169 128 Y CA 0.794 58.933 58.100 0.064 0.000 1.285 128 Y CB 0.766 39.245 38.460 0.032 0.000 1.078 128 Y HN 0.468 nan 8.280 nan 0.000 0.523 129 G N 0.600 109.562 108.800 0.269 0.000 2.507 129 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.240 129 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.240 129 G C -0.030 174.940 174.900 0.116 0.000 1.119 129 G CA 0.881 46.113 45.100 0.221 0.000 0.664 129 G HN 0.533 nan 8.290 nan 0.000 0.516 130 D N -2.366 117.926 120.400 -0.180 0.000 2.615 130 D HA 0.559 5.197 4.640 -0.004 0.000 0.267 130 D C 0.525 176.301 176.300 -0.873 0.000 1.236 130 D CA -0.401 53.207 54.000 -0.653 0.000 0.839 130 D CB -0.014 40.618 40.800 -0.279 0.000 1.380 130 D HN 0.173 nan 8.370 nan 0.000 0.433 131 F N 0.895 120.115 119.950 -1.216 0.000 2.126 131 F HA 0.068 4.596 4.527 0.000 0.000 0.299 131 F C 2.176 177.760 175.800 -0.361 0.000 1.096 131 F CA 2.392 59.874 58.000 -0.863 0.000 1.255 131 F CB -0.388 38.189 39.000 -0.704 0.000 0.997 131 F HN 0.536 nan 8.300 nan 0.000 0.479 132 G N 0.271 108.934 108.800 -0.229 0.000 2.422 132 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.218 132 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.218 132 G C 1.793 176.555 174.900 -0.231 0.000 1.146 132 G CA 0.657 45.649 45.100 -0.180 0.000 0.769 132 G HN 0.189 nan 8.290 nan 0.000 0.547 133 K N 0.757 121.030 120.400 -0.213 0.000 2.062 133 K HA 0.142 4.460 4.320 -0.004 0.000 0.205 133 K C 2.902 179.345 176.600 -0.262 0.000 1.051 133 K CA 0.998 57.184 56.287 -0.168 0.000 0.941 133 K CB -0.592 31.870 32.500 -0.063 0.000 0.719 133 K HN 0.247 nan 8.250 nan 0.000 0.440 134 A N 1.524 124.187 122.820 -0.262 0.000 1.972 134 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 134 A C 2.174 179.540 177.584 -0.362 0.000 1.169 134 A CA 1.806 53.682 52.037 -0.269 0.000 0.635 134 A CB -0.724 18.251 19.000 -0.042 0.000 0.810 134 A HN 0.167 nan 8.150 nan 0.000 0.446 135 V N -2.902 116.754 119.914 -0.429 0.000 3.444 135 V HA -0.077 4.041 4.120 -0.004 0.000 0.271 135 V C 1.357 177.303 176.094 -0.247 0.000 1.188 135 V CA 1.602 63.688 62.300 -0.357 0.000 1.168 135 V CB -0.960 30.619 31.823 -0.408 0.000 0.810 135 V HN 0.624 nan 8.190 nan 0.000 0.500 136 Q N -0.058 119.580 119.800 -0.271 0.000 2.282 136 Q HA 0.280 4.618 4.340 -0.004 0.000 0.206 136 Q C -0.058 175.790 176.000 -0.254 0.000 0.878 136 Q CA 0.011 55.683 55.803 -0.218 0.000 0.944 136 Q CB 0.531 29.157 28.738 -0.187 0.000 1.100 136 Q HN 0.652 nan 8.270 nan 0.000 0.509 137 Q N 0.426 120.023 119.800 -0.338 0.000 2.377 137 Q HA 0.235 4.573 4.340 -0.004 0.000 0.271 137 Q C -2.082 173.818 176.000 -0.168 0.000 1.077 137 Q CA -2.049 53.548 55.803 -0.343 0.000 0.820 137 Q CB 1.707 29.965 28.738 -0.801 0.000 1.347 137 Q HN -0.096 nan 8.270 nan 0.000 0.444 138 P HA -0.098 nan 4.420 nan 0.000 0.233 138 P C 0.161 177.480 177.300 0.033 0.000 1.167 138 P CA 1.129 64.222 63.100 -0.011 0.000 0.770 138 P CB 0.418 32.124 31.700 0.011 0.000 0.837 139 D N -1.513 118.932 120.400 0.075 0.000 2.623 139 D HA 0.115 4.753 4.640 -0.004 0.000 0.252 139 D C 1.514 177.984 176.300 0.284 0.000 1.294 139 D CA -0.443 53.663 54.000 0.177 0.000 0.824 139 D CB -0.806 40.116 40.800 0.203 0.000 1.070 139 D HN -0.026 nan 8.370 nan 0.000 0.487 140 G N 0.529 109.410 108.800 0.135 0.000 2.402 140 G HA2 0.074 4.032 3.960 -0.004 0.000 0.216 140 G HA3 0.074 4.032 3.960 -0.004 0.000 0.216 140 G C 0.723 175.760 174.900 0.228 0.000 1.162 140 G CA 0.427 45.592 45.100 0.108 0.000 0.777 140 G HN 0.292 nan 8.290 nan 0.000 0.539 141 L N -0.304 121.035 121.223 0.193 0.000 2.323 141 L HA 0.742 5.079 4.340 -0.004 0.000 0.265 141 L C -0.586 176.355 176.870 0.119 0.000 1.012 141 L CA -1.128 53.849 54.840 0.228 0.000 0.820 141 L CB 2.436 44.535 42.059 0.067 0.000 1.334 141 L HN 0.083 nan 8.230 nan 0.000 0.427 142 A N 1.871 124.724 122.820 0.054 0.000 2.353 142 A HA 0.729 5.047 4.320 -0.004 0.000 0.299 142 A C -1.095 176.356 177.584 -0.223 0.000 1.089 142 A CA -0.435 51.427 52.037 -0.291 0.000 0.736 142 A CB 1.497 20.086 19.000 -0.685 0.000 1.195 142 A HN 0.339 nan 8.150 nan 0.000 0.447 143 V N 3.718 123.324 119.914 -0.513 0.000 2.384 143 V HA 0.352 4.470 4.120 -0.004 0.000 0.287 143 V C -0.041 175.871 176.094 -0.303 0.000 1.020 143 V CA -0.473 61.516 62.300 -0.519 0.000 0.850 143 V CB 1.566 32.677 31.823 -1.186 0.000 0.987 143 V HN 0.819 nan 8.190 nan 0.000 0.436 144 L N 4.785 125.981 121.223 -0.046 0.000 2.268 144 L HA 0.607 4.945 4.340 -0.004 0.000 0.289 144 L C 0.722 177.674 176.870 0.137 0.000 1.064 144 L CA 0.004 54.856 54.840 0.020 0.000 0.824 144 L CB 0.709 42.805 42.059 0.061 0.000 1.202 144 L HN 0.830 nan 8.230 nan 0.000 0.433 145 G N 5.948 114.867 108.800 0.197 0.000 2.356 145 G HA2 0.628 4.585 3.960 -0.004 0.000 0.322 145 G HA3 0.628 4.585 3.960 -0.004 0.000 0.322 145 G C -0.747 174.109 174.900 -0.074 0.000 1.125 145 G CA -0.438 44.807 45.100 0.242 0.000 0.885 145 G HN 0.550 nan 8.290 nan 0.000 0.467 146 I N 1.556 122.063 120.570 -0.105 0.000 2.466 146 I HA 0.311 4.479 4.170 -0.004 0.000 0.289 146 I C -0.852 175.169 176.117 -0.159 0.000 1.026 146 I CA -0.666 60.536 61.300 -0.163 0.000 1.078 146 I CB 2.042 40.017 38.000 -0.042 0.000 1.249 146 I HN 0.234 nan 8.210 nan 0.000 0.429 147 F N 6.033 125.957 119.950 -0.043 0.000 2.399 147 F HA 0.423 4.947 4.527 -0.004 0.000 0.342 147 F C -0.086 175.639 175.800 -0.126 0.000 1.106 147 F CA -0.496 57.378 58.000 -0.211 0.000 1.196 147 F CB 0.679 39.189 39.000 -0.816 0.000 1.163 147 F HN 0.156 nan 8.300 nan 0.000 0.547 148 L N 3.521 124.861 121.223 0.195 0.000 2.333 148 L HA 0.447 4.785 4.340 -0.004 0.000 0.280 148 L C -0.484 176.512 176.870 0.211 0.000 1.004 148 L CA -0.708 54.240 54.840 0.180 0.000 0.820 148 L CB 1.729 43.913 42.059 0.207 0.000 1.247 148 L HN 0.587 nan 8.230 nan 0.000 0.416 149 K N 2.165 122.668 120.400 0.172 0.000 2.259 149 K HA 0.802 5.120 4.320 -0.004 0.000 0.249 149 K C -1.100 175.557 176.600 0.095 0.000 0.942 149 K CA -0.915 55.491 56.287 0.198 0.000 0.816 149 K CB 2.076 34.717 32.500 0.235 0.000 1.155 149 K HN 0.145 nan 8.250 nan 0.000 0.428 150 V N 2.151 122.106 119.914 0.069 0.000 2.488 150 V HA 0.503 4.621 4.120 -0.004 0.000 0.277 150 V C 0.617 176.725 176.094 0.024 0.000 1.046 150 V CA 0.711 63.024 62.300 0.022 0.000 0.986 150 V CB 0.354 32.180 31.823 0.005 0.000 0.989 150 V HN 1.107 nan 8.190 nan 0.000 0.475 151 G N 3.569 112.376 108.800 0.012 0.000 2.825 151 G HA2 0.220 4.178 3.960 -0.004 0.000 0.100 151 G HA3 0.220 4.178 3.960 -0.004 0.000 0.100 151 G C -0.379 174.523 174.900 0.004 0.000 1.195 151 G CA -0.174 44.933 45.100 0.013 0.000 1.317 151 G HN 0.549 nan 8.290 nan 0.000 0.632 152 S N 0.868 116.574 115.700 0.010 0.000 2.580 152 S HA 0.602 5.070 4.470 -0.004 0.000 0.274 152 S C 0.746 175.349 174.600 0.006 0.000 1.329 152 S CA 0.209 58.413 58.200 0.007 0.000 1.036 152 S CB 1.256 64.463 63.200 0.012 0.000 0.919 152 S HN 1.250 nan 8.310 nan 0.000 0.515 153 A N 1.973 124.795 122.820 0.003 0.000 2.507 153 A HA 0.326 4.643 4.320 -0.004 0.000 0.235 153 A C 0.242 177.838 177.584 0.021 0.000 1.070 153 A CA 0.043 52.083 52.037 0.004 0.000 0.768 153 A CB -0.025 18.977 19.000 0.004 0.000 1.011 153 A HN 0.590 nan 8.150 nan 0.000 0.502 154 K N 2.697 123.116 120.400 0.032 0.000 2.347 154 K HA 0.458 4.776 4.320 -0.004 0.000 0.262 154 K C -2.285 174.361 176.600 0.076 0.000 1.052 154 K CA -2.202 54.120 56.287 0.059 0.000 0.946 154 K CB 1.162 33.710 32.500 0.080 0.000 1.220 154 K HN 0.288 nan 8.250 nan 0.000 0.450 155 P HA -0.178 nan 4.420 nan 0.000 0.214 155 P C 0.939 178.303 177.300 0.106 0.000 1.169 155 P CA 1.508 64.649 63.100 0.068 0.000 0.908 155 P CB 0.184 31.911 31.700 0.046 0.000 0.791 156 G N -1.090 107.778 108.800 0.113 0.000 2.535 156 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.218 156 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.218 156 G C 1.322 176.422 174.900 0.333 0.000 1.122 156 G CA 0.232 45.424 45.100 0.153 0.000 0.769 156 G HN 0.233 nan 8.290 nan 0.000 0.549 157 L N -0.549 120.855 121.223 0.301 0.000 2.416 157 L HA 0.300 4.638 4.340 -0.004 0.000 0.216 157 L C 2.555 179.604 176.870 0.298 0.000 1.098 157 L CA 0.930 55.986 54.840 0.361 0.000 0.840 157 L CB 0.051 42.261 42.059 0.252 0.000 0.981 157 L HN 0.168 nan 8.230 nan 0.000 0.462 158 Q N 0.289 120.221 119.800 0.220 0.000 2.096 158 Q HA -0.251 4.086 4.340 -0.004 0.000 0.204 158 Q C 2.096 178.209 176.000 0.188 0.000 0.982 158 Q CA 1.931 57.828 55.803 0.157 0.000 0.850 158 Q CB -0.074 28.729 28.738 0.108 0.000 0.901 158 Q HN 0.427 nan 8.270 nan 0.000 0.422 159 K N -1.036 119.533 120.400 0.282 0.000 2.074 159 K HA -0.151 4.167 4.320 -0.004 0.000 0.209 159 K C 1.949 178.758 176.600 0.348 0.000 1.048 159 K CA 1.597 58.072 56.287 0.313 0.000 0.926 159 K CB -0.174 32.572 32.500 0.410 0.000 0.713 159 K HN 0.095 nan 8.250 nan 0.000 0.444 160 V N 0.703 120.812 119.914 0.324 0.000 2.307 160 V HA -0.207 3.910 4.120 -0.004 0.000 0.245 160 V C 2.255 178.285 176.094 -0.107 0.000 1.045 160 V CA 1.407 63.742 62.300 0.058 0.000 1.024 160 V CB -0.311 31.547 31.823 0.059 0.000 0.651 160 V HN 0.080 nan 8.190 nan 0.000 0.449 161 V N 0.379 120.291 119.914 -0.004 0.000 2.332 161 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 161 V C 2.267 178.314 176.094 -0.079 0.000 1.055 161 V CA 2.320 64.592 62.300 -0.048 0.000 1.038 161 V CB -0.699 31.140 31.823 0.026 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.711 119.679 120.400 -0.015 0.000 2.219 162 D HA -0.096 4.542 4.640 -0.004 0.000 0.205 162 D C 1.919 178.197 176.300 -0.036 0.000 0.970 162 D CA 1.065 55.059 54.000 -0.011 0.000 0.851 162 D CB -0.007 40.814 40.800 0.035 0.000 0.943 162 D HN 0.367 nan 8.370 nan 0.000 0.488 163 V N 0.587 120.471 119.914 -0.050 0.000 3.541 163 V HA 0.002 4.120 4.120 -0.004 0.000 0.267 163 V C 2.049 178.020 176.094 -0.205 0.000 1.213 163 V CA 0.343 62.594 62.300 -0.082 0.000 1.149 163 V CB -0.219 31.604 31.823 0.000 0.000 0.822 163 V HN 0.138 nan 8.190 nan 0.000 0.462 164 L N -0.379 120.672 121.223 -0.286 0.000 2.127 164 L HA -0.175 4.163 4.340 -0.004 0.000 0.211 164 L C 2.351 179.088 176.870 -0.223 0.000 1.089 164 L CA 1.784 56.406 54.840 -0.363 0.000 0.757 164 L CB -0.740 41.060 42.059 -0.433 0.000 0.899 164 L HN 0.348 nan 8.230 nan 0.000 0.434 165 D N -0.124 120.187 120.400 -0.148 0.000 2.116 165 D HA -0.181 4.457 4.640 -0.004 0.000 0.193 165 D C 2.312 178.559 176.300 -0.088 0.000 0.998 165 D CA 1.631 55.574 54.000 -0.096 0.000 0.836 165 D CB 0.030 40.790 40.800 -0.066 0.000 0.951 165 D HN 0.195 nan 8.370 nan 0.000 0.449 166 S N 0.054 115.698 115.700 -0.094 0.000 2.447 166 S HA -0.080 4.388 4.470 -0.004 0.000 0.233 166 S C 1.672 176.219 174.600 -0.087 0.000 1.006 166 S CA 0.460 58.613 58.200 -0.078 0.000 0.957 166 S CB -0.014 63.144 63.200 -0.070 0.000 0.773 166 S HN 0.448 nan 8.310 nan 0.000 0.507 167 I N -1.531 118.965 120.570 -0.122 0.000 3.283 167 I HA 0.446 4.614 4.170 -0.004 0.000 0.342 167 I C 0.988 177.046 176.117 -0.098 0.000 1.510 167 I CA -0.449 60.783 61.300 -0.113 0.000 1.006 167 I CB 0.310 38.223 38.000 -0.145 0.000 1.596 167 I HN -0.109 nan 8.210 nan 0.000 0.509 168 K N 1.801 122.154 120.400 -0.079 0.000 2.044 168 K HA -0.105 4.213 4.320 -0.004 0.000 0.210 168 K C 0.929 177.510 176.600 -0.031 0.000 1.049 168 K CA 2.103 58.355 56.287 -0.059 0.000 0.927 168 K CB -0.007 32.467 32.500 -0.043 0.000 0.713 168 K HN 0.721 nan 8.250 nan 0.000 0.443 169 T N -1.555 112.986 114.554 -0.021 0.000 2.952 169 T HA 0.210 4.558 4.350 -0.004 0.000 0.286 169 T C -0.526 174.174 174.700 -0.001 0.000 1.024 169 T CA -1.096 61.003 62.100 -0.001 0.000 1.029 169 T CB 1.651 70.521 68.868 0.003 0.000 1.094 169 T HN 0.115 nan 8.240 nan 0.000 0.515 170 K N 0.204 120.614 120.400 0.018 0.000 2.453 170 K HA 0.291 4.609 4.320 -0.004 0.000 0.280 170 K C 1.297 177.892 176.600 -0.009 0.000 1.045 170 K CA 1.133 57.427 56.287 0.011 0.000 1.059 170 K CB -0.720 31.797 32.500 0.029 0.000 0.901 170 K HN 1.126 nan 8.250 nan 0.000 0.475 171 G N 3.290 112.076 108.800 -0.023 0.000 2.232 171 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.226 171 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.226 171 G C -0.297 174.583 174.900 -0.034 0.000 0.996 171 G CA -0.281 44.802 45.100 -0.029 0.000 0.626 171 G HN 0.559 nan 8.290 nan 0.000 0.509 172 K N 1.473 121.852 120.400 -0.035 0.000 2.270 172 K HA 0.597 4.915 4.320 -0.004 0.000 0.276 172 K C 0.478 177.045 176.600 -0.056 0.000 1.023 172 K CA 0.607 56.869 56.287 -0.042 0.000 0.955 172 K CB 1.540 34.014 32.500 -0.045 0.000 0.975 172 K HN 0.774 nan 8.250 nan 0.000 0.471 173 S N -0.352 115.314 115.700 -0.055 0.000 2.627 173 S HA 0.867 5.335 4.470 -0.004 0.000 0.283 173 S C -1.247 173.319 174.600 -0.058 0.000 1.127 173 S CA -0.935 57.225 58.200 -0.066 0.000 0.863 173 S CB 2.235 65.400 63.200 -0.059 0.000 1.121 173 S HN 0.633 nan 8.310 nan 0.000 0.479 174 A N 1.001 123.786 122.820 -0.059 0.000 2.547 174 A HA 0.662 4.980 4.320 -0.004 0.000 0.297 174 A C -1.559 176.033 177.584 0.013 0.000 1.056 174 A CA -0.806 51.215 52.037 -0.026 0.000 0.688 174 A CB 0.964 19.947 19.000 -0.028 0.000 1.282 174 A HN 0.757 nan 8.150 nan 0.000 0.400 175 D N 0.404 120.821 120.400 0.027 0.000 2.443 175 D HA 0.357 4.995 4.640 -0.004 0.000 0.239 175 D C -0.927 175.454 176.300 0.135 0.000 1.136 175 D CA 1.337 55.363 54.000 0.044 0.000 0.879 175 D CB 0.389 41.197 40.800 0.013 0.000 1.195 175 D HN 0.368 nan 8.370 nan 0.000 0.443 176 F N 1.655 121.546 119.950 -0.098 0.000 2.946 176 F HA 0.109 4.641 4.527 0.008 0.000 0.375 176 F C -0.243 175.499 175.800 -0.097 0.000 1.320 176 F CA -0.451 57.485 58.000 -0.107 0.000 1.181 176 F CB 0.420 39.317 39.000 -0.171 0.000 2.051 176 F HN 0.165 nan 8.300 nan 0.000 0.622 177 T N -1.330 113.108 114.554 -0.193 0.000 2.927 177 T HA 0.374 4.722 4.350 -0.004 0.000 0.281 177 T C 0.370 174.953 174.700 -0.195 0.000 0.998 177 T CA -0.310 61.699 62.100 -0.152 0.000 1.019 177 T CB 1.345 70.167 68.868 -0.078 0.000 1.061 177 T HN 0.480 nan 8.240 nan 0.000 0.518 178 N N -1.071 117.576 118.700 -0.088 0.000 2.735 178 N HA -0.181 4.557 4.740 -0.004 0.000 0.248 178 N C -1.128 174.354 175.510 -0.047 0.000 1.083 178 N CA 0.432 53.451 53.050 -0.053 0.000 0.703 178 N CB -1.702 36.748 38.487 -0.061 0.000 1.005 178 N HN 0.640 nan 8.380 nan 0.000 0.550 179 F N 1.402 121.261 119.950 -0.152 0.000 2.410 179 F HA 0.359 4.889 4.527 0.005 0.000 0.349 179 F C 0.115 176.021 175.800 0.176 0.000 1.117 179 F CA -1.040 56.932 58.000 -0.046 0.000 1.104 179 F CB 0.835 39.810 39.000 -0.042 0.000 1.122 179 F HN -0.027 nan 8.300 nan 0.000 0.483 180 D N 8.868 128.868 120.400 -0.666 0.000 2.427 180 D HA 0.325 4.962 4.640 -0.004 0.000 0.226 180 D C -1.825 174.203 176.300 -0.453 0.000 1.076 180 D CA -2.669 51.130 54.000 -0.335 0.000 0.849 180 D CB 1.661 42.334 40.800 -0.212 0.000 1.052 180 D HN 0.236 nan 8.370 nan 0.000 0.515 181 P HA -0.133 nan 4.420 nan 0.000 0.221 181 P C 1.115 178.451 177.300 0.059 0.000 1.145 181 P CA 0.719 63.871 63.100 0.087 0.000 0.795 181 P CB 0.280 31.923 31.700 -0.095 0.000 0.775 182 R N -0.413 120.131 120.500 0.072 0.000 2.159 182 R HA -0.062 4.276 4.340 -0.004 0.000 0.237 182 R C 2.486 178.801 176.300 0.026 0.000 1.131 182 R CA 1.401 57.553 56.100 0.087 0.000 0.982 182 R CB -1.199 29.140 30.300 0.065 0.000 0.868 182 R HN 0.259 nan 8.270 nan 0.000 0.453 183 G N 0.290 109.073 108.800 -0.028 0.000 2.559 183 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.216 183 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.216 183 G C 1.199 176.134 174.900 0.059 0.000 1.126 183 G CA 0.234 45.328 45.100 -0.009 0.000 0.778 183 G HN 0.189 nan 8.290 nan 0.000 0.543 184 L N -0.077 121.189 121.223 0.071 0.000 2.616 184 L HA 0.370 4.708 4.340 -0.004 0.000 0.229 184 L C 0.565 177.466 176.870 0.051 0.000 1.110 184 L CA -0.238 54.651 54.840 0.082 0.000 0.884 184 L CB 0.072 42.151 42.059 0.033 0.000 1.115 184 L HN 0.052 nan 8.230 nan 0.000 0.481 185 L N 1.831 123.080 121.223 0.042 0.000 2.371 185 L HA 0.292 4.630 4.340 -0.004 0.000 0.272 185 L C -1.799 175.080 176.870 0.014 0.000 1.124 185 L CA -1.764 53.090 54.840 0.024 0.000 0.816 185 L CB 0.226 42.296 42.059 0.018 0.000 1.129 185 L HN -0.135 nan 8.230 nan 0.000 0.448 186 P HA 0.043 nan 4.420 nan 0.000 0.277 186 P C 0.194 177.485 177.300 -0.016 0.000 1.276 186 P CA -0.437 62.662 63.100 -0.002 0.000 0.788 186 P CB 0.905 32.598 31.700 -0.012 0.000 1.114 187 E N -0.376 119.811 120.200 -0.021 0.000 2.107 187 E HA -0.061 4.287 4.350 -0.004 0.000 0.191 187 E C 0.440 177.013 176.600 -0.044 0.000 0.982 187 E CA 0.588 56.971 56.400 -0.029 0.000 0.809 187 E CB 0.083 29.767 29.700 -0.027 0.000 0.756 187 E HN 0.334 nan 8.360 nan 0.000 0.459 188 S N -0.570 115.096 115.700 -0.058 0.000 2.608 188 S HA 0.364 4.831 4.470 -0.004 0.000 0.291 188 S C 0.293 174.852 174.600 -0.069 0.000 1.146 188 S CA -0.716 57.437 58.200 -0.078 0.000 1.043 188 S CB 1.156 64.282 63.200 -0.124 0.000 1.037 188 S HN 0.295 nan 8.310 nan 0.000 0.520 189 L N 2.314 123.506 121.223 -0.052 0.000 2.910 189 L HA 0.319 4.657 4.340 -0.004 0.000 0.252 189 L C -0.428 176.484 176.870 0.071 0.000 1.195 189 L CA -0.231 54.607 54.840 -0.004 0.000 1.003 189 L CB 0.147 42.202 42.059 -0.006 0.000 1.328 189 L HN 0.524 nan 8.230 nan 0.000 0.540 190 D N 1.297 121.658 120.400 -0.065 0.000 2.455 190 D HA 0.220 4.858 4.640 -0.004 0.000 0.241 190 D C -0.400 175.848 176.300 -0.087 0.000 1.138 190 D CA 0.702 54.612 54.000 -0.149 0.000 0.877 190 D CB 0.668 41.178 40.800 -0.484 0.000 1.187 190 D HN 0.131 nan 8.370 nan 0.000 0.451 191 Y N -1.126 119.145 120.300 -0.048 0.000 2.655 191 Y HA 0.671 5.219 4.550 -0.003 0.000 0.336 191 Y C -1.424 174.468 175.900 -0.013 0.000 1.154 191 Y CA -1.456 56.610 58.100 -0.057 0.000 1.055 191 Y CB 1.199 39.663 38.460 0.005 0.000 1.295 191 Y HN 0.222 nan 8.280 nan 0.000 0.465 192 W N 0.757 122.295 121.300 0.397 0.000 2.689 192 W HA 0.623 5.280 4.660 -0.005 0.000 0.340 192 W C -0.876 175.884 176.519 0.401 0.000 1.060 192 W CA -0.797 56.714 57.345 0.278 0.000 1.218 192 W CB 2.310 31.909 29.460 0.232 0.000 1.410 192 W HN 0.721 nan 8.180 nan 0.000 0.528 193 T N 2.469 117.370 114.554 0.578 0.000 2.916 193 T HA 0.669 5.017 4.350 -0.004 0.000 0.305 193 T C -1.772 173.184 174.700 0.426 0.000 1.119 193 T CA -0.226 62.133 62.100 0.432 0.000 1.008 193 T CB 1.483 70.568 68.868 0.362 0.000 1.129 193 T HN 0.343 nan 8.240 nan 0.000 0.480 194 Y N 1.639 122.075 120.300 0.227 0.000 2.604 194 Y HA 0.718 5.265 4.550 -0.004 0.000 0.331 194 Y C -3.329 172.703 175.900 0.219 0.000 1.158 194 Y CA -2.520 55.692 58.100 0.186 0.000 1.056 194 Y CB 0.492 39.044 38.460 0.154 0.000 1.330 194 Y HN 0.420 nan 8.280 nan 0.000 0.457 195 P HA 0.506 nan 4.420 nan 0.000 0.282 195 P C -0.266 177.143 177.300 0.181 0.000 1.262 195 P CA 0.467 63.620 63.100 0.089 0.000 0.773 195 P CB 1.534 33.315 31.700 0.135 0.000 0.879 196 G N 1.322 110.212 108.800 0.150 0.000 3.003 196 G HA2 0.670 4.628 3.960 -0.004 0.000 0.243 196 G HA3 0.670 4.628 3.960 -0.004 0.000 0.243 196 G C -0.988 174.101 174.900 0.315 0.000 1.176 196 G CA -0.335 44.981 45.100 0.360 0.000 0.812 196 G HN 0.618 nan 8.290 nan 0.000 0.584 197 S N -1.622 114.339 115.700 0.435 0.000 2.794 197 S HA 0.706 5.174 4.470 -0.004 0.000 0.299 197 S C -0.605 174.232 174.600 0.395 0.000 1.179 197 S CA -0.767 57.612 58.200 0.297 0.000 0.838 197 S CB 0.843 64.163 63.200 0.200 0.000 1.206 197 S HN 0.628 nan 8.310 nan 0.000 0.523 198 L N 1.614 122.961 121.223 0.207 0.000 2.461 198 L HA 0.266 4.604 4.340 -0.004 0.000 0.272 198 L C 1.766 178.770 176.870 0.223 0.000 1.197 198 L CA 0.107 55.070 54.840 0.204 0.000 0.836 198 L CB 0.750 42.847 42.059 0.063 0.000 1.105 198 L HN 1.091 nan 8.230 nan 0.000 0.477 199 T N -3.277 111.454 114.554 0.295 0.000 3.107 199 T HA 0.052 4.399 4.350 -0.004 0.000 0.249 199 T C 0.551 175.371 174.700 0.199 0.000 1.096 199 T CA 0.190 62.444 62.100 0.257 0.000 1.012 199 T CB -0.305 68.719 68.868 0.261 0.000 0.977 199 T HN 0.744 nan 8.240 nan 0.000 0.527 200 T N -1.117 113.397 114.554 -0.066 0.000 2.906 200 T HA 0.635 4.983 4.350 -0.004 0.000 0.295 200 T C -3.447 170.657 174.700 -0.994 0.000 1.061 200 T CA -2.400 59.299 62.100 -0.668 0.000 1.000 200 T CB 1.819 70.370 68.868 -0.530 0.000 1.103 200 T HN -0.222 nan 8.240 nan 0.000 0.486 201 P HA 0.139 nan 4.420 nan 0.000 0.265 201 P C -1.840 174.760 177.300 -1.166 0.000 1.187 201 P CA -0.977 61.004 63.100 -1.866 0.000 0.766 201 P CB -0.043 29.915 31.700 -2.903 0.000 0.820 202 P HA 0.067 nan 4.420 nan 0.000 0.253 202 P C 0.218 177.262 177.300 -0.427 0.000 1.281 202 P CA 0.155 62.837 63.100 -0.697 0.000 0.792 202 P CB -0.215 31.360 31.700 -0.209 0.000 1.193 203 L N -2.469 118.520 121.223 -0.390 0.000 3.781 203 L HA -0.213 4.125 4.340 -0.004 0.000 0.426 203 L C 0.292 177.137 176.870 -0.042 0.000 1.197 203 L CA 0.104 54.852 54.840 -0.153 0.000 0.907 203 L CB -2.216 39.777 42.059 -0.111 0.000 1.812 203 L HN 0.119 nan 8.230 nan 0.000 0.956 204 L N 1.024 122.217 121.223 -0.051 0.000 2.499 204 L HA 0.008 4.345 4.340 -0.004 0.000 0.273 204 L C 1.280 178.158 176.870 0.012 0.000 1.195 204 L CA 0.388 55.215 54.840 -0.023 0.000 0.882 204 L CB 0.217 42.243 42.059 -0.054 0.000 1.133 204 L HN 0.220 nan 8.230 nan 0.000 0.483 205 E N 3.203 123.416 120.200 0.022 0.000 2.110 205 E HA 0.105 4.453 4.350 -0.004 0.000 0.300 205 E C -0.119 176.494 176.600 0.022 0.000 1.278 205 E CA -0.222 56.207 56.400 0.048 0.000 1.365 205 E CB 0.028 29.763 29.700 0.059 0.000 1.283 205 E HN 0.628 nan 8.360 nan 0.000 0.490 206 C N 0.499 119.800 119.300 0.001 0.000 3.512 206 C HA 0.239 4.697 4.460 -0.004 0.000 0.276 206 C C 0.527 175.502 174.990 -0.025 0.000 1.592 206 C CA -0.588 58.414 59.018 -0.027 0.000 1.803 206 C CB -0.565 27.126 27.740 -0.081 0.000 2.996 206 C HN 0.244 nan 8.230 nan 0.000 0.590 207 V N 1.247 121.138 119.914 -0.038 0.000 2.483 207 V HA 0.477 4.595 4.120 -0.004 0.000 0.295 207 V C 0.081 176.077 176.094 -0.165 0.000 1.035 207 V CA 0.226 62.433 62.300 -0.155 0.000 0.896 207 V CB 1.788 33.433 31.823 -0.296 0.000 0.986 207 V HN 0.333 nan 8.190 nan 0.000 0.447 208 T N 4.192 118.599 114.554 -0.246 0.000 2.801 208 T HA 0.333 4.681 4.350 -0.004 0.000 0.306 208 T C -0.657 173.824 174.700 -0.364 0.000 1.020 208 T CA -0.071 61.893 62.100 -0.226 0.000 0.948 208 T CB 0.072 68.818 68.868 -0.203 0.000 0.962 208 T HN 0.570 nan 8.240 nan 0.000 0.465 209 W N 3.886 124.971 121.300 -0.360 0.000 2.316 209 W HA 0.577 5.233 4.660 -0.007 0.000 0.311 209 W C 0.022 176.410 176.519 -0.220 0.000 1.217 209 W CA -0.803 56.331 57.345 -0.352 0.000 1.199 209 W CB 0.623 29.712 29.460 -0.618 0.000 1.202 209 W HN 0.439 nan 8.180 nan 0.000 0.528 210 I N 4.925 125.556 120.570 0.102 0.000 2.493 210 I HA 0.198 4.366 4.170 -0.004 0.000 0.279 210 I C -0.846 175.360 176.117 0.149 0.000 1.045 210 I CA -0.927 60.406 61.300 0.054 0.000 1.106 210 I CB 0.780 38.638 38.000 -0.237 0.000 1.216 210 I HN -0.085 nan 8.210 nan 0.000 0.459 211 V N 6.663 126.735 119.914 0.264 0.000 2.370 211 V HA 0.368 4.486 4.120 -0.004 0.000 0.279 211 V C 0.402 176.658 176.094 0.270 0.000 1.029 211 V CA -0.571 61.851 62.300 0.202 0.000 0.870 211 V CB 1.644 33.566 31.823 0.165 0.000 0.984 211 V HN 0.503 nan 8.190 nan 0.000 0.451 212 L N 4.362 125.638 121.223 0.088 0.000 2.416 212 L HA 0.274 4.612 4.340 -0.004 0.000 0.272 212 L C 1.664 178.581 176.870 0.077 0.000 1.161 212 L CA -0.062 54.806 54.840 0.047 0.000 0.845 212 L CB 0.591 42.644 42.059 -0.011 0.000 1.119 212 L HN 0.717 nan 8.230 nan 0.000 0.464 213 K N 2.444 122.752 120.400 -0.153 0.000 2.026 213 K HA -0.116 4.202 4.320 -0.004 0.000 0.208 213 K C 0.720 177.327 176.600 0.012 0.000 1.048 213 K CA 1.109 57.236 56.287 -0.266 0.000 0.929 213 K CB 0.210 32.239 32.500 -0.785 0.000 0.713 213 K HN 0.623 nan 8.250 nan 0.000 0.439 214 E N 1.974 122.143 120.200 -0.051 0.000 2.152 214 E HA 0.160 4.508 4.350 -0.004 0.000 0.285 214 E C -2.426 174.196 176.600 0.037 0.000 1.043 214 E CA -2.777 53.619 56.400 -0.007 0.000 0.839 214 E CB 1.032 30.695 29.700 -0.060 0.000 1.069 214 E HN 0.092 nan 8.360 nan 0.000 0.399 215 P HA 0.126 nan 4.420 nan 0.000 0.274 215 P C -0.317 177.008 177.300 0.041 0.000 1.231 215 P CA -0.120 62.994 63.100 0.023 0.000 0.790 215 P CB 0.510 32.178 31.700 -0.054 0.000 0.951 216 I N -1.552 119.050 120.570 0.054 0.000 2.664 216 I HA 0.645 4.813 4.170 -0.004 0.000 0.308 216 I C -0.001 176.158 176.117 0.071 0.000 0.984 216 I CA -0.866 60.471 61.300 0.061 0.000 1.213 216 I CB 1.726 39.770 38.000 0.074 0.000 1.379 216 I HN 0.266 nan 8.210 nan 0.000 0.501 217 S N 4.087 119.823 115.700 0.060 0.000 2.501 217 S HA 0.812 5.280 4.470 -0.004 0.000 0.301 217 S C -0.393 174.229 174.600 0.036 0.000 1.096 217 S CA -0.499 57.732 58.200 0.052 0.000 1.063 217 S CB 1.637 64.863 63.200 0.044 0.000 1.042 217 S HN 1.050 nan 8.310 nan 0.000 0.494 218 V N 0.074 119.995 119.914 0.013 0.000 3.102 218 V HA 0.922 5.040 4.120 -0.004 0.000 0.312 218 V C -0.037 176.031 176.094 -0.043 0.000 1.135 218 V CA -0.664 61.620 62.300 -0.027 0.000 1.022 218 V CB 1.375 33.147 31.823 -0.083 0.000 1.056 218 V HN 1.216 nan 8.190 nan 0.000 0.436 219 S N 0.816 116.481 115.700 -0.059 0.000 2.632 219 S HA 0.353 4.821 4.470 -0.004 0.000 0.271 219 S C 1.395 175.945 174.600 -0.084 0.000 1.260 219 S CA 0.319 58.487 58.200 -0.053 0.000 1.010 219 S CB 1.280 64.456 63.200 -0.039 0.000 0.965 219 S HN 1.694 nan 8.310 nan 0.000 0.534 220 S N 1.331 116.995 115.700 -0.060 0.000 2.374 220 S HA -0.204 4.263 4.470 -0.004 0.000 0.227 220 S C 1.791 176.341 174.600 -0.083 0.000 1.037 220 S CA 1.825 59.987 58.200 -0.064 0.000 1.024 220 S CB -0.851 62.328 63.200 -0.035 0.000 0.861 220 S HN 0.847 nan 8.310 nan 0.000 0.456 221 E N 1.087 121.245 120.200 -0.070 0.000 2.204 221 E HA -0.157 4.190 4.350 -0.004 0.000 0.194 221 E C 2.084 178.620 176.600 -0.106 0.000 0.989 221 E CA 0.944 57.302 56.400 -0.070 0.000 0.824 221 E CB -0.777 28.896 29.700 -0.045 0.000 0.756 221 E HN 0.719 nan 8.360 nan 0.000 0.477 222 Q N 0.701 120.416 119.800 -0.140 0.000 2.016 222 Q HA -0.050 4.288 4.340 -0.004 0.000 0.200 222 Q C 2.502 178.263 176.000 -0.397 0.000 0.978 222 Q CA 1.509 57.189 55.803 -0.204 0.000 0.833 222 Q CB -0.056 28.569 28.738 -0.190 0.000 0.895 222 Q HN 0.138 nan 8.270 nan 0.000 0.427 223 V N 1.415 121.053 119.914 -0.461 0.000 2.332 223 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 223 V C 2.270 178.138 176.094 -0.376 0.000 1.055 223 V CA 1.459 63.380 62.300 -0.633 0.000 1.038 223 V CB -0.551 31.053 31.823 -0.365 0.000 0.651 223 V HN 0.368 nan 8.190 nan 0.000 0.450 224 L N -0.321 120.783 121.223 -0.198 0.000 2.043 224 L HA -0.269 4.069 4.340 -0.004 0.000 0.212 224 L C 2.659 179.485 176.870 -0.072 0.000 1.075 224 L CA 1.895 56.680 54.840 -0.092 0.000 0.752 224 L CB -0.479 41.544 42.059 -0.060 0.000 0.891 224 L HN 0.344 nan 8.230 nan 0.000 0.432 225 K N -1.113 119.233 120.400 -0.089 0.000 2.211 225 K HA -0.146 4.172 4.320 -0.004 0.000 0.203 225 K C 2.000 178.580 176.600 -0.034 0.000 1.050 225 K CA 0.962 57.216 56.287 -0.054 0.000 0.945 225 K CB -0.147 32.317 32.500 -0.059 0.000 0.732 225 K HN 0.124 nan 8.250 nan 0.000 0.451 226 F N 1.718 121.433 119.950 -0.393 0.000 2.102 226 F HA -0.101 4.432 4.527 0.009 0.000 0.298 226 F C 2.036 177.658 175.800 -0.297 0.000 1.105 226 F CA 1.148 58.742 58.000 -0.678 0.000 1.239 226 F CB -0.546 37.638 39.000 -1.361 0.000 0.991 226 F HN -0.083 nan 8.300 nan 0.000 0.474 227 R N 0.143 120.696 120.500 0.089 0.000 2.357 227 R HA -0.091 4.247 4.340 -0.004 0.000 0.202 227 R C 1.636 178.023 176.300 0.146 0.000 1.047 227 R CA 0.541 56.800 56.100 0.265 0.000 1.034 227 R CB -0.226 30.196 30.300 0.204 0.000 0.875 227 R HN 0.299 nan 8.270 nan 0.000 0.473 228 K N -0.213 120.229 120.400 0.069 0.000 2.379 228 K HA 0.062 4.380 4.320 -0.004 0.000 0.194 228 K C 0.121 176.729 176.600 0.013 0.000 1.031 228 K CA -0.045 56.257 56.287 0.026 0.000 1.037 228 K CB 0.302 32.796 32.500 -0.010 0.000 0.824 228 K HN -0.053 nan 8.250 nan 0.000 0.516 229 L N 1.685 122.927 121.223 0.032 0.000 2.473 229 L HA 0.046 4.384 4.340 -0.004 0.000 0.268 229 L C 0.100 176.956 176.870 -0.023 0.000 1.215 229 L CA 0.548 55.397 54.840 0.015 0.000 0.823 229 L CB 0.215 42.326 42.059 0.088 0.000 1.099 229 L HN 0.094 nan 8.230 nan 0.000 0.483 230 N N 0.871 119.551 118.700 -0.032 0.000 2.361 230 N HA 0.246 4.984 4.740 -0.004 0.000 0.302 230 N C 0.144 175.648 175.510 -0.010 0.000 1.074 230 N CA -0.669 52.362 53.050 -0.031 0.000 0.850 230 N CB 1.402 39.900 38.487 0.018 0.000 1.228 230 N HN 0.337 nan 8.380 nan 0.000 0.491 231 F N 0.703 120.693 119.950 0.067 0.000 2.187 231 F HA -0.040 4.462 4.527 -0.042 0.000 0.295 231 F C 1.661 177.472 175.800 0.018 0.000 1.091 231 F CA 0.378 58.407 58.000 0.048 0.000 1.308 231 F CB -0.285 38.748 39.000 0.055 0.000 1.030 231 F HN 0.498 nan 8.300 nan 0.000 0.487 232 N N 0.776 119.603 118.700 0.211 0.000 2.399 232 N HA 0.155 4.893 4.740 -0.004 0.000 0.250 232 N C 0.394 175.944 175.510 0.066 0.000 1.272 232 N CA 0.312 53.429 53.050 0.112 0.000 0.928 232 N CB 0.793 39.334 38.487 0.090 0.000 1.158 232 N HN 0.113 nan 8.380 nan 0.000 0.463 233 G N -0.505 108.320 108.800 0.041 0.000 2.476 233 G HA2 0.121 4.079 3.960 -0.004 0.000 0.286 233 G HA3 0.121 4.079 3.960 -0.004 0.000 0.286 233 G C -0.311 174.600 174.900 0.018 0.000 1.177 233 G CA -0.573 44.539 45.100 0.021 0.000 0.870 233 G HN 0.763 nan 8.290 nan 0.000 0.528 234 E N -0.426 119.780 120.200 0.009 0.000 2.442 234 E HA 0.295 4.643 4.350 -0.004 0.000 0.262 234 E C 1.407 178.012 176.600 0.007 0.000 1.004 234 E CA 0.980 57.383 56.400 0.006 0.000 0.928 234 E CB 0.098 29.797 29.700 -0.001 0.000 0.937 234 E HN 1.065 nan 8.360 nan 0.000 0.446 235 G N 3.124 111.929 108.800 0.008 0.000 2.162 235 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.260 235 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.260 235 G C -0.101 174.806 174.900 0.011 0.000 0.976 235 G CA 0.640 45.745 45.100 0.008 0.000 0.655 235 G HN 0.590 nan 8.290 nan 0.000 0.533 236 E N 0.246 120.456 120.200 0.017 0.000 2.264 236 E HA 0.506 4.854 4.350 -0.004 0.000 0.260 236 E C -2.592 174.025 176.600 0.028 0.000 0.961 236 E CA -2.288 54.125 56.400 0.021 0.000 0.834 236 E CB 1.168 30.883 29.700 0.025 0.000 1.230 236 E HN 0.084 nan 8.360 nan 0.000 0.412 237 P HA -0.020 nan 4.420 nan 0.000 0.267 237 P C -0.801 176.529 177.300 0.050 0.000 1.205 237 P CA 0.160 63.282 63.100 0.036 0.000 0.765 237 P CB 0.367 32.087 31.700 0.034 0.000 0.828 238 E N 2.393 122.623 120.200 0.049 0.000 2.376 238 E HA 0.029 4.377 4.350 -0.004 0.000 0.266 238 E C -0.432 176.217 176.600 0.082 0.000 1.009 238 E CA -0.140 56.295 56.400 0.058 0.000 0.902 238 E CB 0.345 30.071 29.700 0.044 0.000 0.972 238 E HN 0.385 nan 8.360 nan 0.000 0.439 239 E N 5.774 126.040 120.200 0.110 0.000 2.316 239 E HA 0.177 4.525 4.350 -0.004 0.000 0.254 239 E C -0.923 175.757 176.600 0.133 0.000 0.902 239 E CA -0.576 55.925 56.400 0.169 0.000 0.801 239 E CB 0.745 30.597 29.700 0.255 0.000 1.270 239 E HN 0.574 nan 8.360 nan 0.000 0.414 240 L N 4.433 125.707 121.223 0.086 0.000 2.490 240 L HA 0.129 4.467 4.340 -0.004 0.000 0.274 240 L C 0.815 177.543 176.870 -0.236 0.000 1.201 240 L CA 0.420 55.256 54.840 -0.007 0.000 0.869 240 L CB 0.494 42.585 42.059 0.053 0.000 1.123 240 L HN 0.638 nan 8.230 nan 0.000 0.484 241 M N 6.372 125.694 119.600 -0.464 0.000 2.497 241 M HA 0.339 4.817 4.480 -0.004 0.000 0.336 241 M C -0.790 175.314 176.300 -0.327 0.000 1.378 241 M CA -0.346 54.307 55.300 -1.078 0.000 1.375 241 M CB -0.066 32.122 32.600 -0.686 0.000 1.337 241 M HN 0.444 nan 8.290 nan 0.000 0.461 242 V N 0.726 120.479 119.914 -0.268 0.000 3.114 242 V HA 0.566 4.683 4.120 -0.004 0.000 0.308 242 V C -0.373 175.711 176.094 -0.017 0.000 1.168 242 V CA -0.917 61.353 62.300 -0.051 0.000 1.015 242 V CB 1.920 33.846 31.823 0.172 0.000 1.050 242 V HN 0.713 nan 8.190 nan 0.000 0.433 243 D N 2.256 122.671 120.400 0.025 0.000 2.689 243 D HA -0.155 4.483 4.640 -0.004 0.000 0.237 243 D C 0.360 176.433 176.300 -0.378 0.000 1.148 243 D CA 1.409 55.433 54.000 0.040 0.000 0.656 243 D CB -0.850 39.994 40.800 0.073 0.000 1.050 243 D HN 1.070 nan 8.370 nan 0.000 0.426 244 N N 0.296 118.734 118.700 -0.437 0.000 2.597 244 N HA 0.035 4.773 4.740 -0.004 0.000 0.269 244 N C -0.064 175.051 175.510 -0.659 0.000 1.204 244 N CA -0.541 51.879 53.050 -1.050 0.000 0.947 244 N CB -0.453 37.700 38.487 -0.557 0.000 1.258 244 N HN 0.463 nan 8.380 nan 0.000 0.508 245 W N -0.515 120.587 121.300 -0.330 0.000 2.844 245 W HA 0.545 5.203 4.660 -0.004 0.000 0.340 245 W C -0.654 175.964 176.519 0.166 0.000 1.093 245 W CA -1.077 56.281 57.345 0.021 0.000 1.212 245 W CB 0.810 30.300 29.460 0.049 0.000 1.422 245 W HN -0.169 nan 8.180 nan 0.000 0.515 246 R N 3.175 123.916 120.500 0.402 0.000 2.368 246 R HA 0.421 4.759 4.340 -0.004 0.000 0.302 246 R C -2.257 174.222 176.300 0.297 0.000 1.002 246 R CA -1.581 54.651 56.100 0.221 0.000 0.929 246 R CB 1.319 31.755 30.300 0.227 0.000 1.073 246 R HN 0.101 nan 8.270 nan 0.000 0.464 247 P HA -0.012 nan 4.420 nan 0.000 0.269 247 P C -1.009 176.342 177.300 0.085 0.000 1.217 247 P CA -0.097 63.142 63.100 0.231 0.000 0.783 247 P CB 0.551 32.312 31.700 0.101 0.000 0.898 248 A N 2.391 125.243 122.820 0.053 0.000 2.540 248 A HA 0.122 4.440 4.320 -0.004 0.000 0.239 248 A C 0.290 177.850 177.584 -0.039 0.000 1.061 248 A CA 0.213 52.230 52.037 -0.033 0.000 0.758 248 A CB -0.393 18.580 19.000 -0.045 0.000 0.991 248 A HN 0.419 nan 8.150 nan 0.000 0.502 249 Q N 0.972 120.736 119.800 -0.060 0.000 2.248 249 Q HA 0.479 4.817 4.340 -0.004 0.000 0.263 249 Q C -2.555 173.411 176.000 -0.057 0.000 1.007 249 Q CA -2.176 53.600 55.803 -0.045 0.000 0.877 249 Q CB 0.316 29.043 28.738 -0.019 0.000 1.315 249 Q HN 0.469 nan 8.270 nan 0.000 0.454 250 P HA 0.008 nan 4.420 nan 0.000 0.267 250 P C 0.513 177.787 177.300 -0.043 0.000 1.205 250 P CA -0.190 62.885 63.100 -0.042 0.000 0.765 250 P CB 0.508 32.191 31.700 -0.029 0.000 0.828 251 L N 3.967 125.153 121.223 -0.063 0.000 2.093 251 L HA -0.074 4.263 4.340 -0.004 0.000 0.208 251 L C 0.506 177.364 176.870 -0.019 0.000 1.085 251 L CA 1.422 56.221 54.840 -0.069 0.000 0.755 251 L CB -1.034 40.968 42.059 -0.096 0.000 0.904 251 L HN 0.407 nan 8.230 nan 0.000 0.435 252 K N 1.028 121.420 120.400 -0.014 0.000 3.653 252 K HA -0.319 3.999 4.320 -0.004 0.000 0.275 252 K C 0.577 177.185 176.600 0.012 0.000 0.962 252 K CA 0.708 56.997 56.287 0.002 0.000 0.773 252 K CB -1.999 30.509 32.500 0.014 0.000 1.463 252 K HN 0.688 nan 8.250 nan 0.000 0.450 253 N N -0.378 118.325 118.700 0.005 0.000 2.857 253 N HA -0.251 4.487 4.740 -0.004 0.000 0.242 253 N C -0.380 175.145 175.510 0.024 0.000 0.983 253 N CA 1.364 54.421 53.050 0.012 0.000 0.934 253 N CB -0.129 38.367 38.487 0.014 0.000 1.115 253 N HN 0.481 nan 8.380 nan 0.000 0.593 254 R N 1.038 121.557 120.500 0.032 0.000 2.679 254 R HA 0.114 4.452 4.340 -0.004 0.000 0.269 254 R C 0.343 176.670 176.300 0.044 0.000 1.076 254 R CA 0.268 56.405 56.100 0.061 0.000 1.160 254 R CB 0.611 30.972 30.300 0.101 0.000 1.054 254 R HN 0.308 nan 8.270 nan 0.000 0.507 255 Q N 2.105 121.948 119.800 0.071 0.000 2.340 255 Q HA 0.371 4.709 4.340 -0.004 0.000 0.268 255 Q C -1.232 174.827 176.000 0.099 0.000 1.031 255 Q CA -0.554 55.284 55.803 0.058 0.000 0.804 255 Q CB 1.326 30.094 28.738 0.051 0.000 1.286 255 Q HN 0.523 nan 8.270 nan 0.000 0.448 256 I N 4.181 124.792 120.570 0.068 0.000 2.315 256 I HA 0.325 4.493 4.170 -0.004 0.000 0.291 256 I C -0.129 176.066 176.117 0.130 0.000 1.006 256 I CA -0.799 60.573 61.300 0.119 0.000 1.265 256 I CB 0.939 38.952 38.000 0.021 0.000 1.387 256 I HN 0.445 nan 8.210 nan 0.000 0.475 257 K N 5.193 125.701 120.400 0.180 0.000 2.110 257 K HA 0.777 5.095 4.320 -0.004 0.000 0.263 257 K C -0.603 176.080 176.600 0.139 0.000 0.975 257 K CA -0.611 55.746 56.287 0.117 0.000 0.895 257 K CB 2.260 34.813 32.500 0.087 0.000 1.060 257 K HN 0.659 nan 8.250 nan 0.000 0.448 258 A N 0.657 123.473 122.820 -0.007 0.000 2.355 258 A HA 0.342 4.660 4.320 -0.004 0.000 0.317 258 A C 0.677 178.077 177.584 -0.308 0.000 1.094 258 A CA -0.549 51.354 52.037 -0.224 0.000 0.764 258 A CB 0.969 19.683 19.000 -0.477 0.000 1.230 258 A HN 0.713 nan 8.150 nan 0.000 0.448 259 S N 0.884 116.293 115.700 -0.486 0.000 2.593 259 S HA 0.331 4.799 4.470 -0.004 0.000 0.217 259 S C 0.240 174.871 174.600 0.053 0.000 0.966 259 S CA 0.422 58.384 58.200 -0.396 0.000 0.914 259 S CB -0.829 61.745 63.200 -1.043 0.000 0.776 259 S HN 1.194 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.936 119.950 -0.023 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 260 F CA 0.000 57.945 58.000 -0.092 0.000 1.383 260 F CB 0.000 38.872 39.000 -0.214 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574