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 1hnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSAXXXFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA ACAGFTYALS VADQYVKSGA VKYALVVGSD VLARTXXXXX DATA SEQUENCE XXTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFXXXFTW GSALVRF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.973 176.300 -0.545 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.300 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.136 0.000 1.302 2 Y N -0.933 119.343 120.300 -0.040 0.000 2.693 2 Y HA 0.803 5.353 4.550 -0.001 0.000 0.331 2 Y C -0.303 175.570 175.900 -0.044 0.000 1.092 2 Y CA -0.800 57.273 58.100 -0.044 0.000 1.131 2 Y CB 2.344 40.777 38.460 -0.044 0.000 1.318 2 Y HN 0.493 nan 8.280 nan 0.000 0.510 3 T N 1.597 116.229 114.554 0.130 0.000 2.812 3 T HA 0.455 4.804 4.350 -0.001 0.000 0.282 3 T C -0.895 173.815 174.700 0.016 0.000 0.990 3 T CA -1.070 61.060 62.100 0.050 0.000 0.960 3 T CB 0.854 69.733 68.868 0.018 0.000 0.948 3 T HN 0.308 nan 8.240 nan 0.000 0.438 4 K N 2.269 122.674 120.400 0.008 0.000 2.259 4 K HA 0.562 4.881 4.320 -0.001 0.000 0.249 4 K C -0.548 176.038 176.600 -0.024 0.000 0.942 4 K CA -0.834 55.424 56.287 -0.048 0.000 0.816 4 K CB 2.144 34.626 32.500 -0.031 0.000 1.155 4 K HN 0.515 nan 8.250 nan 0.000 0.428 5 I N 5.016 125.535 120.570 -0.084 0.000 2.308 5 I HA 0.090 4.259 4.170 -0.001 0.000 0.293 5 I C 1.170 177.337 176.117 0.084 0.000 1.078 5 I CA 0.034 61.349 61.300 0.025 0.000 1.292 5 I CB 0.315 38.357 38.000 0.071 0.000 1.423 5 I HN 0.626 nan 8.210 nan 0.000 0.493 6 I N 2.369 122.993 120.570 0.090 0.000 3.956 6 I HA 0.505 4.674 4.170 -0.001 0.000 0.333 6 I C 0.705 176.864 176.117 0.069 0.000 1.302 6 I CA -0.124 61.227 61.300 0.085 0.000 1.122 6 I CB 0.455 38.500 38.000 0.075 0.000 1.013 6 I HN 0.468 nan 8.210 nan 0.000 0.405 7 G N 1.075 109.919 108.800 0.074 0.000 2.766 7 G HA2 0.563 4.522 3.960 -0.001 0.000 0.297 7 G HA3 0.563 4.522 3.960 -0.001 0.000 0.297 7 G C -0.910 174.025 174.900 0.058 0.000 1.431 7 G CA -0.158 44.968 45.100 0.044 0.000 1.042 7 G HN 0.172 nan 8.290 nan 0.000 0.542 8 T N -1.152 113.422 114.554 0.033 0.000 2.907 8 T HA 0.911 5.260 4.350 -0.001 0.000 0.292 8 T C 0.090 174.778 174.700 -0.020 0.000 1.043 8 T CA -0.431 61.680 62.100 0.019 0.000 1.003 8 T CB 2.430 71.302 68.868 0.007 0.000 1.084 8 T HN 1.665 nan 8.240 nan 0.000 0.483 9 G N 0.288 109.067 108.800 -0.034 0.000 2.698 9 G HA2 0.675 4.634 3.960 -0.001 0.000 0.293 9 G HA3 0.675 4.634 3.960 -0.001 0.000 0.293 9 G C -1.106 173.757 174.900 -0.062 0.000 1.437 9 G CA -0.467 44.603 45.100 -0.051 0.000 0.852 9 G HN 1.470 nan 8.290 nan 0.000 0.499 10 S N -0.923 114.740 115.700 -0.060 0.000 2.596 10 S HA 0.783 5.252 4.470 -0.001 0.000 0.270 10 S C -1.817 172.772 174.600 -0.020 0.000 1.155 10 S CA -0.895 57.265 58.200 -0.067 0.000 0.827 10 S CB 2.135 65.263 63.200 -0.119 0.000 1.130 10 S HN 1.717 nan 8.310 nan 0.000 0.467 11 Y N 1.469 121.664 120.300 -0.175 0.000 2.396 11 Y HA 0.683 5.233 4.550 -0.001 0.000 0.332 11 Y C -2.176 173.584 175.900 -0.234 0.000 1.034 11 Y CA -1.075 56.921 58.100 -0.174 0.000 1.057 11 Y CB 1.294 39.681 38.460 -0.123 0.000 1.220 11 Y HN 0.804 nan 8.280 nan 0.000 0.440 12 L N 8.167 128.768 121.223 -1.037 0.000 2.356 12 L HA 0.524 4.864 4.340 -0.001 0.000 0.277 12 L C -2.436 173.788 176.870 -1.077 0.000 0.996 12 L CA -2.131 52.115 54.840 -0.990 0.000 0.822 12 L CB 1.487 42.763 42.059 -1.305 0.000 1.256 12 L HN 0.599 nan 8.230 nan 0.000 0.413 13 P HA 0.050 nan 4.420 nan 0.000 0.268 13 P C 0.750 178.028 177.300 -0.036 0.000 1.208 13 P CA -0.135 62.837 63.100 -0.214 0.000 0.777 13 P CB 1.136 32.858 31.700 0.037 0.000 0.875 14 E N 0.652 120.866 120.200 0.023 0.000 2.058 14 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 14 E C 0.740 177.375 176.600 0.059 0.000 0.997 14 E CA 1.101 57.534 56.400 0.056 0.000 0.801 14 E CB -0.312 29.421 29.700 0.055 0.000 0.746 14 E HN 0.557 nan 8.360 nan 0.000 0.450 15 Q N 1.046 120.874 119.800 0.045 0.000 2.286 15 Q HA 0.066 4.406 4.340 -0.001 0.000 0.290 15 Q C -0.974 174.996 176.000 -0.051 0.000 1.049 15 Q CA 0.001 55.809 55.803 0.009 0.000 0.923 15 Q CB 0.640 29.391 28.738 0.022 0.000 1.183 15 Q HN -0.151 nan 8.270 nan 0.000 0.383 16 V N 5.531 125.381 119.914 -0.106 0.000 2.459 16 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 16 V C -0.218 175.809 176.094 -0.111 0.000 1.029 16 V CA -0.626 61.547 62.300 -0.213 0.000 0.874 16 V CB 1.649 33.321 31.823 -0.253 0.000 0.985 16 V HN 0.748 nan 8.190 nan 0.000 0.438 17 R N 3.096 123.539 120.500 -0.095 0.000 2.265 17 R HA 0.579 4.919 4.340 -0.001 0.000 0.328 17 R C 0.052 176.330 176.300 -0.038 0.000 0.969 17 R CA -0.244 55.832 56.100 -0.039 0.000 0.832 17 R CB 1.371 31.669 30.300 -0.003 0.000 1.139 17 R HN 0.910 nan 8.270 nan 0.000 0.457 18 T N 0.668 115.206 114.554 -0.027 0.000 2.897 18 T HA 0.216 4.565 4.350 -0.001 0.000 0.278 18 T C 0.885 175.585 174.700 0.001 0.000 0.981 18 T CA -0.859 61.230 62.100 -0.019 0.000 0.973 18 T CB 1.145 70.001 68.868 -0.020 0.000 1.092 18 T HN 0.486 nan 8.240 nan 0.000 0.543 19 N N 0.451 119.156 118.700 0.008 0.000 2.188 19 N HA 0.007 4.746 4.740 -0.001 0.000 0.184 19 N C 2.148 177.672 175.510 0.022 0.000 1.018 19 N CA 1.388 54.453 53.050 0.025 0.000 0.858 19 N CB -0.977 37.529 38.487 0.032 0.000 0.989 19 N HN 0.807 nan 8.380 nan 0.000 0.426 20 A N 1.049 123.877 122.820 0.013 0.000 1.933 20 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 20 A C 1.735 179.324 177.584 0.008 0.000 1.175 20 A CA 1.541 53.584 52.037 0.010 0.000 0.628 20 A CB -0.377 18.626 19.000 0.004 0.000 0.814 20 A HN 0.110 nan 8.150 nan 0.000 0.444 21 D N 0.096 120.500 120.400 0.006 0.000 2.117 21 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 21 D C 1.923 178.230 176.300 0.012 0.000 0.987 21 D CA 1.019 55.023 54.000 0.006 0.000 0.829 21 D CB -0.343 40.459 40.800 0.003 0.000 0.961 21 D HN 0.456 nan 8.370 nan 0.000 0.460 22 L N 0.774 122.008 121.223 0.018 0.000 2.083 22 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 22 L C 2.216 179.094 176.870 0.015 0.000 1.083 22 L CA 1.018 55.872 54.840 0.023 0.000 0.752 22 L CB -0.340 41.742 42.059 0.038 0.000 0.899 22 L HN 0.009 nan 8.230 nan 0.000 0.433 23 E N 0.185 120.393 120.200 0.014 0.000 2.267 23 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 23 E C 1.608 178.206 176.600 -0.003 0.000 0.998 23 E CA 0.959 57.361 56.400 0.004 0.000 0.830 23 E CB 0.084 29.789 29.700 0.008 0.000 0.751 23 E HN 0.471 nan 8.360 nan 0.000 0.491 24 K N -0.739 119.662 120.400 0.001 0.000 2.374 24 K HA 0.175 4.495 4.320 -0.001 0.000 0.196 24 K C 1.424 178.023 176.600 -0.001 0.000 1.023 24 K CA 0.139 56.425 56.287 -0.001 0.000 1.103 24 K CB 0.448 32.949 32.500 0.001 0.000 0.848 24 K HN 0.092 nan 8.250 nan 0.000 0.528 25 M N 0.267 119.868 119.600 0.001 0.000 2.571 25 M HA 0.058 4.537 4.480 -0.001 0.000 0.259 25 M C 0.208 176.505 176.300 -0.004 0.000 1.205 25 M CA 0.132 55.434 55.300 0.003 0.000 1.138 25 M CB 1.180 33.788 32.600 0.013 0.000 1.329 25 M HN -0.088 nan 8.290 nan 0.000 0.503 26 V N -4.013 115.893 119.914 -0.013 0.000 3.188 26 V HA 0.471 4.591 4.120 -0.001 0.000 0.305 26 V C -1.414 174.648 176.094 -0.052 0.000 1.232 26 V CA -1.239 61.042 62.300 -0.031 0.000 1.043 26 V CB 1.801 33.606 31.823 -0.030 0.000 1.068 26 V HN -0.025 nan 8.190 nan 0.000 0.439 27 D N 1.963 122.317 120.400 -0.078 0.000 2.498 27 D HA 0.513 5.152 4.640 -0.001 0.000 0.229 27 D C -0.090 176.114 176.300 -0.160 0.000 1.188 27 D CA 1.005 54.945 54.000 -0.100 0.000 1.028 27 D CB -0.106 40.634 40.800 -0.101 0.000 1.087 27 D HN 1.017 nan 8.370 nan 0.000 0.510 28 T N 0.426 114.906 114.554 -0.124 0.000 2.762 28 T HA 0.632 4.981 4.350 -0.001 0.000 0.301 28 T C -1.360 173.316 174.700 -0.040 0.000 1.299 28 T CA -0.536 61.470 62.100 -0.156 0.000 1.005 28 T CB 1.065 69.853 68.868 -0.135 0.000 1.377 28 T HN 0.219 nan 8.240 nan 0.000 0.504 29 S N 0.413 116.138 115.700 0.042 0.000 2.595 29 S HA 0.448 4.917 4.470 -0.001 0.000 0.281 29 S C 0.541 175.225 174.600 0.141 0.000 1.117 29 S CA -0.298 57.952 58.200 0.083 0.000 0.873 29 S CB 1.689 64.938 63.200 0.082 0.000 1.108 29 S HN 0.799 nan 8.310 nan 0.000 0.477 30 D N 1.119 121.573 120.400 0.091 0.000 2.123 30 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 30 D C 2.126 178.481 176.300 0.091 0.000 0.992 30 D CA 2.491 56.539 54.000 0.080 0.000 0.833 30 D CB -0.274 40.553 40.800 0.045 0.000 0.954 30 D HN 0.812 nan 8.370 nan 0.000 0.455 31 E N -0.195 120.063 120.200 0.096 0.000 2.085 31 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 31 E C 1.877 178.542 176.600 0.108 0.000 0.994 31 E CA 1.475 57.924 56.400 0.082 0.000 0.801 31 E CB -1.768 27.979 29.700 0.079 0.000 0.743 31 E HN 0.646 nan 8.360 nan 0.000 0.453 32 W N 0.496 121.791 121.300 -0.008 0.000 2.353 32 W HA -0.084 4.575 4.660 -0.001 0.000 0.319 32 W C 2.251 178.763 176.519 -0.011 0.000 1.207 32 W CA 2.200 59.540 57.345 -0.008 0.000 1.291 32 W CB -0.349 29.107 29.460 -0.007 0.000 1.159 32 W HN 0.258 nan 8.180 nan 0.000 0.478 33 I N -0.189 120.547 120.570 0.276 0.000 2.118 33 I HA -0.406 3.763 4.170 -0.001 0.000 0.241 33 I C 2.139 178.223 176.117 -0.056 0.000 1.070 33 I CA 1.881 63.254 61.300 0.122 0.000 1.327 33 I CB -1.264 36.831 38.000 0.159 0.000 1.034 33 I HN -0.146 nan 8.210 nan 0.000 0.405 34 V N 0.302 120.198 119.914 -0.030 0.000 2.295 34 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 34 V C 2.498 178.524 176.094 -0.114 0.000 1.049 34 V CA 2.534 64.799 62.300 -0.059 0.000 1.024 34 V CB -1.003 30.802 31.823 -0.030 0.000 0.648 34 V HN 0.476 nan 8.190 nan 0.000 0.447 35 T N -0.539 113.930 114.554 -0.142 0.000 2.684 35 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 35 T C 2.173 176.711 174.700 -0.271 0.000 1.036 35 T CA 1.833 63.822 62.100 -0.184 0.000 1.148 35 T CB -0.215 68.540 68.868 -0.188 0.000 0.863 35 T HN 0.241 nan 8.240 nan 0.000 0.436 36 R N 0.630 120.863 120.500 -0.446 0.000 2.062 36 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 36 R C 2.836 178.951 176.300 -0.309 0.000 1.125 36 R CA 1.788 57.579 56.100 -0.515 0.000 0.966 36 R CB -0.720 28.976 30.300 -1.007 0.000 0.861 36 R HN 0.572 nan 8.270 nan 0.000 0.433 37 T N -4.961 109.447 114.554 -0.244 0.000 2.990 37 T HA 0.250 4.599 4.350 -0.001 0.000 0.249 37 T C 1.445 176.083 174.700 -0.103 0.000 1.039 37 T CA 0.543 62.555 62.100 -0.147 0.000 1.036 37 T CB 0.709 69.510 68.868 -0.112 0.000 0.994 37 T HN 0.339 nan 8.240 nan 0.000 0.489 38 G N 1.655 110.396 108.800 -0.098 0.000 2.179 38 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.260 38 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.260 38 G C 0.039 174.905 174.900 -0.056 0.000 0.977 38 G CA 0.178 45.235 45.100 -0.071 0.000 0.641 38 G HN 0.687 nan 8.290 nan 0.000 0.533 39 I N 0.316 120.855 120.570 -0.052 0.000 2.441 39 I HA 0.390 4.559 4.170 -0.001 0.000 0.287 39 I C 1.564 177.669 176.117 -0.021 0.000 1.049 39 I CA -0.402 60.877 61.300 -0.035 0.000 1.381 39 I CB 1.157 39.138 38.000 -0.031 0.000 1.409 39 I HN 0.061 nan 8.210 nan 0.000 0.523 40 R N 3.472 123.960 120.500 -0.020 0.000 2.276 40 R HA 0.285 4.624 4.340 -0.001 0.000 0.195 40 R C -0.140 176.150 176.300 -0.017 0.000 0.908 40 R CA 0.168 56.258 56.100 -0.015 0.000 1.083 40 R CB 0.657 30.945 30.300 -0.020 0.000 1.182 40 R HN 0.640 nan 8.270 nan 0.000 0.608 41 E N 0.190 120.379 120.200 -0.019 0.000 2.408 41 E HA 0.461 4.810 4.350 -0.001 0.000 0.275 41 E C -1.299 175.295 176.600 -0.010 0.000 0.935 41 E CA -0.859 55.518 56.400 -0.038 0.000 0.775 41 E CB 2.420 32.076 29.700 -0.074 0.000 1.277 41 E HN -0.087 nan 8.360 nan 0.000 0.455 42 R N 0.073 120.551 120.500 -0.037 0.000 2.764 42 R HA 0.531 4.871 4.340 -0.001 0.000 0.270 42 R C -1.432 174.830 176.300 -0.063 0.000 1.014 42 R CA -0.965 55.163 56.100 0.046 0.000 0.904 42 R CB 0.837 31.181 30.300 0.074 0.000 1.236 42 R HN 0.429 nan 8.270 nan 0.000 0.466 43 H N 0.265 119.337 119.070 0.003 0.000 2.502 43 H HA 0.549 5.104 4.556 -0.002 0.000 0.338 43 H C -0.351 174.975 175.328 -0.004 0.000 1.155 43 H CA -0.518 55.512 56.048 -0.029 0.000 1.237 43 H CB 1.172 30.872 29.762 -0.104 0.000 1.534 43 H HN 0.196 nan 8.280 nan 0.000 0.523 44 I N 1.492 122.122 120.570 0.100 0.000 2.436 44 I HA 0.353 4.522 4.170 -0.001 0.000 0.289 44 I C 0.390 176.556 176.117 0.081 0.000 1.010 44 I CA -0.966 60.382 61.300 0.080 0.000 1.098 44 I CB 1.125 39.157 38.000 0.054 0.000 1.266 44 I HN 0.683 nan 8.210 nan 0.000 0.434 45 A N 4.743 127.614 122.820 0.085 0.000 2.498 45 A HA 0.568 4.887 4.320 -0.001 0.000 0.239 45 A C 0.714 178.345 177.584 0.079 0.000 1.068 45 A CA -0.012 52.083 52.037 0.097 0.000 0.766 45 A CB 0.186 19.243 19.000 0.095 0.000 1.003 45 A HN 0.927 nan 8.150 nan 0.000 0.497 46 A N 3.375 126.247 122.820 0.086 0.000 2.386 46 A HA 0.498 4.817 4.320 -0.001 0.000 0.246 46 A C -1.265 176.350 177.584 0.052 0.000 1.089 46 A CA -0.826 51.250 52.037 0.065 0.000 0.790 46 A CB -0.440 18.601 19.000 0.069 0.000 1.042 46 A HN 0.613 nan 8.150 nan 0.000 0.497 47 P HA -0.134 nan 4.420 nan 0.000 0.219 47 P C 0.758 178.075 177.300 0.028 0.000 1.146 47 P CA 1.544 64.663 63.100 0.031 0.000 0.808 47 P CB 0.026 31.740 31.700 0.024 0.000 0.779 48 N N -0.966 117.751 118.700 0.029 0.000 2.268 48 N HA 0.000 4.739 4.740 -0.001 0.000 0.204 48 N C 0.010 175.535 175.510 0.024 0.000 1.124 48 N CA 0.199 53.261 53.050 0.021 0.000 0.838 48 N CB -0.233 38.264 38.487 0.016 0.000 0.994 48 N HN 0.170 nan 8.380 nan 0.000 0.489 49 E N 0.151 120.375 120.200 0.039 0.000 2.248 49 E HA 0.366 4.715 4.350 -0.001 0.000 0.272 49 E C -0.210 176.412 176.600 0.038 0.000 1.008 49 E CA -0.543 55.884 56.400 0.044 0.000 0.856 49 E CB 1.465 31.217 29.700 0.087 0.000 1.120 49 E HN 0.413 nan 8.360 nan 0.000 0.397 50 T N -2.722 111.850 114.554 0.030 0.000 2.838 50 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 50 T C 0.894 175.614 174.700 0.034 0.000 1.113 50 T CA -0.786 61.330 62.100 0.027 0.000 1.008 50 T CB 0.833 69.708 68.868 0.011 0.000 1.259 50 T HN 0.113 nan 8.240 nan 0.000 0.520 51 V N 1.221 121.155 119.914 0.033 0.000 2.392 51 V HA -0.150 3.970 4.120 -0.001 0.000 0.249 51 V C 2.866 178.982 176.094 0.036 0.000 1.059 51 V CA 2.549 64.873 62.300 0.040 0.000 1.051 51 V CB -1.064 30.780 31.823 0.036 0.000 0.658 51 V HN 0.983 nan 8.190 nan 0.000 0.455 52 S N -0.016 115.698 115.700 0.024 0.000 2.357 52 S HA -0.181 4.288 4.470 -0.001 0.000 0.221 52 S C 2.238 176.859 174.600 0.035 0.000 1.031 52 S CA 1.825 60.039 58.200 0.023 0.000 0.982 52 S CB -0.424 62.775 63.200 -0.002 0.000 0.853 52 S HN 0.877 nan 8.310 nan 0.000 0.458 53 T N 1.313 115.871 114.554 0.008 0.000 2.708 53 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 53 T C 1.816 176.486 174.700 -0.049 0.000 1.037 53 T CA 1.268 63.367 62.100 -0.001 0.000 1.146 53 T CB -0.550 68.298 68.868 -0.033 0.000 0.865 53 T HN 0.275 nan 8.240 nan 0.000 0.435 54 M N 1.006 120.564 119.600 -0.070 0.000 2.132 54 M HA 0.113 4.592 4.480 -0.001 0.000 0.263 54 M C 2.887 179.157 176.300 -0.049 0.000 1.065 54 M CA 1.722 56.947 55.300 -0.126 0.000 1.122 54 M CB -0.965 31.718 32.600 0.138 0.000 1.365 54 M HN 0.530 nan 8.290 nan 0.000 0.411 55 G N 0.184 108.998 108.800 0.023 0.000 2.422 55 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 55 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 55 G C 1.337 176.260 174.900 0.039 0.000 1.146 55 G CA 0.448 45.571 45.100 0.038 0.000 0.769 55 G HN 0.426 nan 8.290 nan 0.000 0.547 56 F N 1.783 121.678 119.950 -0.091 0.000 2.134 56 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 56 F C 2.526 178.258 175.800 -0.113 0.000 1.097 56 F CA 1.680 59.625 58.000 -0.093 0.000 1.264 56 F CB -0.039 38.901 39.000 -0.100 0.000 1.001 56 F HN 0.080 nan 8.300 nan 0.000 0.479 57 E N 0.888 120.855 120.200 -0.388 0.000 2.051 57 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 57 E C 2.464 178.888 176.600 -0.294 0.000 0.991 57 E CA 1.330 57.436 56.400 -0.491 0.000 0.799 57 E CB -0.995 28.328 29.700 -0.628 0.000 0.748 57 E HN 0.508 nan 8.360 nan 0.000 0.449 58 A N 1.518 124.251 122.820 -0.145 0.000 1.898 58 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 58 A C 2.441 179.958 177.584 -0.112 0.000 1.181 58 A CA 2.016 54.010 52.037 -0.073 0.000 0.620 58 A CB -0.579 18.410 19.000 -0.018 0.000 0.819 58 A HN 0.267 nan 8.150 nan 0.000 0.442 59 A N -0.083 122.658 122.820 -0.133 0.000 1.908 59 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 59 A C 2.483 179.962 177.584 -0.175 0.000 1.181 59 A CA 2.730 54.700 52.037 -0.111 0.000 0.627 59 A CB -1.531 17.431 19.000 -0.062 0.000 0.818 59 A HN 0.831 nan 8.150 nan 0.000 0.445 60 T N -1.955 112.398 114.554 -0.334 0.000 2.788 60 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 60 T C 1.925 176.512 174.700 -0.189 0.000 1.044 60 T CA 1.490 63.403 62.100 -0.313 0.000 1.139 60 T CB -0.369 68.198 68.868 -0.502 0.000 0.867 60 T HN 0.537 nan 8.240 nan 0.000 0.454 61 R N 1.058 121.459 120.500 -0.166 0.000 2.090 61 R HA 0.282 4.622 4.340 -0.001 0.000 0.228 61 R C 3.016 179.270 176.300 -0.077 0.000 1.110 61 R CA 1.111 57.148 56.100 -0.104 0.000 0.973 61 R CB -0.597 29.653 30.300 -0.084 0.000 0.869 61 R HN 0.536 nan 8.270 nan 0.000 0.440 62 A N 1.165 123.942 122.820 -0.071 0.000 1.898 62 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 62 A C 2.124 179.677 177.584 -0.050 0.000 1.181 62 A CA 1.141 53.153 52.037 -0.042 0.000 0.620 62 A CB -0.433 18.556 19.000 -0.018 0.000 0.819 62 A HN 0.169 nan 8.150 nan 0.000 0.442 63 I N -0.623 119.904 120.570 -0.071 0.000 2.226 63 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 63 I C 2.547 178.616 176.117 -0.080 0.000 1.100 63 I CA 1.777 63.027 61.300 -0.083 0.000 1.374 63 I CB -0.238 37.711 38.000 -0.086 0.000 1.057 63 I HN 0.423 nan 8.210 nan 0.000 0.413 64 E N 1.248 121.404 120.200 -0.075 0.000 2.051 64 E HA -0.278 4.071 4.350 -0.001 0.000 0.192 64 E C 2.233 178.802 176.600 -0.051 0.000 0.991 64 E CA 1.629 57.992 56.400 -0.062 0.000 0.799 64 E CB -0.262 29.401 29.700 -0.062 0.000 0.748 64 E HN 0.364 nan 8.360 nan 0.000 0.449 65 M N -0.475 119.098 119.600 -0.045 0.000 2.175 65 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 65 M C 2.033 178.317 176.300 -0.028 0.000 1.063 65 M CA 1.775 57.056 55.300 -0.030 0.000 1.119 65 M CB -0.105 32.482 32.600 -0.021 0.000 1.377 65 M HN 0.238 nan 8.290 nan 0.000 0.415 66 A N 0.016 122.811 122.820 -0.042 0.000 2.019 66 A HA 0.088 4.407 4.320 -0.001 0.000 0.219 66 A C 1.756 179.296 177.584 -0.075 0.000 1.164 66 A CA 1.334 53.338 52.037 -0.056 0.000 0.644 66 A CB -1.244 17.700 19.000 -0.093 0.000 0.805 66 A HN 0.845 nan 8.150 nan 0.000 0.449 67 G N -0.765 107.990 108.800 -0.075 0.000 2.160 67 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.251 67 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.251 67 G C 0.224 175.061 174.900 -0.105 0.000 1.008 67 G CA 0.571 45.630 45.100 -0.068 0.000 0.724 67 G HN 1.448 nan 8.290 nan 0.000 0.514 68 I N -4.067 116.400 120.570 -0.173 0.000 2.982 68 I HA 0.878 5.047 4.170 -0.001 0.000 0.312 68 I C -0.110 175.911 176.117 -0.161 0.000 1.041 68 I CA -1.499 59.654 61.300 -0.245 0.000 1.053 68 I CB 1.402 39.059 38.000 -0.572 0.000 1.248 68 I HN -0.164 nan 8.210 nan 0.000 0.471 69 E N 2.246 122.369 120.200 -0.128 0.000 2.283 69 E HA 0.110 4.459 4.350 -0.001 0.000 0.278 69 E C 0.376 176.934 176.600 -0.070 0.000 1.027 69 E CA -0.332 56.028 56.400 -0.067 0.000 0.843 69 E CB 1.748 31.432 29.700 -0.026 0.000 1.062 69 E HN 0.672 nan 8.360 nan 0.000 0.401 70 K N 1.614 121.989 120.400 -0.042 0.000 2.209 70 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 70 K C 0.599 177.200 176.600 0.001 0.000 1.048 70 K CA 1.590 57.863 56.287 -0.024 0.000 0.940 70 K CB 0.022 32.523 32.500 0.002 0.000 0.729 70 K HN 0.239 nan 8.250 nan 0.000 0.451 71 D N 1.080 121.485 120.400 0.009 0.000 2.371 71 D HA -0.137 4.503 4.640 -0.001 0.000 0.221 71 D C 1.363 177.690 176.300 0.045 0.000 0.986 71 D CA 0.734 54.749 54.000 0.024 0.000 0.899 71 D CB -0.050 40.763 40.800 0.022 0.000 0.902 71 D HN 0.416 nan 8.370 nan 0.000 0.530 72 Q N -0.272 119.560 119.800 0.054 0.000 2.425 72 Q HA 0.216 4.555 4.340 -0.001 0.000 0.204 72 Q C 0.389 176.511 176.000 0.203 0.000 0.933 72 Q CA -0.145 55.741 55.803 0.139 0.000 0.939 72 Q CB 0.585 29.427 28.738 0.172 0.000 1.044 72 Q HN 0.386 nan 8.270 nan 0.000 0.513 73 I N 0.676 121.310 120.570 0.107 0.000 2.533 73 I HA -0.021 4.149 4.170 -0.001 0.000 0.284 73 I C 1.152 177.322 176.117 0.087 0.000 1.109 73 I CA 0.175 61.542 61.300 0.111 0.000 1.412 73 I CB 1.056 39.084 38.000 0.047 0.000 1.396 73 I HN 0.117 nan 8.210 nan 0.000 0.543 74 G N 6.839 115.692 108.800 0.087 0.000 3.277 74 G HA2 0.384 4.343 3.960 -0.001 0.000 0.243 74 G HA3 0.384 4.343 3.960 -0.001 0.000 0.243 74 G C -0.278 174.614 174.900 -0.014 0.000 1.107 74 G CA 0.129 45.249 45.100 0.033 0.000 0.771 74 G HN 0.415 nan 8.290 nan 0.000 0.544 75 L N -0.010 121.201 121.223 -0.020 0.000 2.703 75 L HA 0.566 4.905 4.340 -0.001 0.000 0.257 75 L C -1.989 174.832 176.870 -0.082 0.000 0.923 75 L CA -0.600 54.193 54.840 -0.078 0.000 0.936 75 L CB 1.727 43.700 42.059 -0.143 0.000 1.482 75 L HN -0.028 nan 8.230 nan 0.000 0.432 76 I N 5.217 125.715 120.570 -0.120 0.000 2.447 76 I HA 0.641 4.810 4.170 -0.001 0.000 0.287 76 I C -1.041 174.892 176.117 -0.305 0.000 1.023 76 I CA -0.884 60.333 61.300 -0.138 0.000 1.083 76 I CB 2.039 39.995 38.000 -0.073 0.000 1.245 76 I HN 0.289 nan 8.210 nan 0.000 0.434 77 V N 6.948 126.663 119.914 -0.332 0.000 2.531 77 V HA 0.449 4.568 4.120 -0.001 0.000 0.301 77 V C -0.296 175.647 176.094 -0.252 0.000 1.034 77 V CA -0.722 61.260 62.300 -0.529 0.000 0.865 77 V CB 2.267 33.744 31.823 -0.577 0.000 0.995 77 V HN 0.377 nan 8.190 nan 0.000 0.424 78 V N 3.811 123.605 119.914 -0.199 0.000 2.384 78 V HA 0.721 4.840 4.120 -0.001 0.000 0.287 78 V C 0.454 176.542 176.094 -0.010 0.000 1.020 78 V CA -0.575 61.693 62.300 -0.052 0.000 0.850 78 V CB 1.745 33.556 31.823 -0.020 0.000 0.987 78 V HN 0.989 nan 8.190 nan 0.000 0.436 79 A N 3.772 126.626 122.820 0.057 0.000 2.276 79 A HA 0.787 5.106 4.320 -0.001 0.000 0.300 79 A C 0.096 177.736 177.584 0.093 0.000 1.235 79 A CA -0.117 51.971 52.037 0.087 0.000 0.867 79 A CB 0.862 19.955 19.000 0.156 0.000 1.137 79 A HN 0.875 nan 8.150 nan 0.000 0.527 80 T N 0.193 114.787 114.554 0.067 0.000 2.827 80 T HA 0.508 4.857 4.350 -0.001 0.000 0.328 80 T C 0.152 174.877 174.700 0.042 0.000 1.598 80 T CA 0.335 62.470 62.100 0.059 0.000 1.043 80 T CB 1.154 70.053 68.868 0.050 0.000 1.447 80 T HN 1.186 nan 8.240 nan 0.000 0.491 81 T N -0.776 113.798 114.554 0.034 0.000 3.209 81 T HA 0.305 4.654 4.350 -0.001 0.000 0.295 81 T C 0.779 175.484 174.700 0.009 0.000 0.977 81 T CA 0.419 62.530 62.100 0.018 0.000 0.922 81 T CB -0.192 68.683 68.868 0.011 0.000 1.152 81 T HN 0.730 nan 8.240 nan 0.000 0.527 82 S N 0.006 115.715 115.700 0.014 0.000 2.941 82 S HA 0.743 5.212 4.470 -0.001 0.000 0.251 82 S C 0.740 175.348 174.600 0.014 0.000 1.029 82 S CA -0.261 57.944 58.200 0.007 0.000 1.062 82 S CB 0.100 63.300 63.200 -0.000 0.000 0.977 82 S HN 0.683 nan 8.310 nan 0.000 0.552 88 P HA 0.195 nan 4.420 nan 0.000 0.222 88 P C 0.292 177.609 177.300 0.028 0.000 1.153 88 P CA 1.698 64.809 63.100 0.018 0.000 0.798 88 P CB 0.689 32.401 31.700 0.019 0.000 0.796 89 S N -2.861 112.855 115.700 0.027 0.000 2.587 89 S HA 0.615 5.084 4.470 -0.001 0.000 0.269 89 S C 0.689 175.302 174.600 0.022 0.000 1.154 89 S CA -0.254 57.967 58.200 0.034 0.000 0.824 89 S CB 1.127 64.363 63.200 0.060 0.000 1.118 89 S HN 0.054 nan 8.310 nan 0.000 0.462 90 A N 1.190 124.023 122.820 0.021 0.000 1.930 90 A HA 0.332 4.651 4.320 -0.001 0.000 0.217 90 A C 2.295 179.885 177.584 0.010 0.000 1.175 90 A CA 1.915 53.961 52.037 0.015 0.000 0.627 90 A CB -1.543 17.470 19.000 0.020 0.000 0.815 90 A HN 1.653 nan 8.150 nan 0.000 0.443 91 A N -0.990 121.832 122.820 0.004 0.000 1.908 91 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 91 A C 2.316 179.900 177.584 -0.001 0.000 1.181 91 A CA 1.782 53.811 52.037 -0.014 0.000 0.627 91 A CB -1.298 17.672 19.000 -0.049 0.000 0.818 91 A HN 0.581 nan 8.150 nan 0.000 0.445 92 C N -1.024 118.282 119.300 0.010 0.000 2.446 92 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 92 C C 2.934 177.919 174.990 -0.009 0.000 1.275 92 C CA 1.179 60.201 59.018 0.007 0.000 1.727 92 C CB -1.301 26.447 27.740 0.014 0.000 2.010 92 C HN 0.670 nan 8.230 nan 0.000 0.486 93 Q N 0.101 119.893 119.800 -0.013 0.000 2.124 93 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 93 Q C 2.077 178.047 176.000 -0.050 0.000 0.977 93 Q CA 1.358 57.140 55.803 -0.035 0.000 0.850 93 Q CB -0.161 28.558 28.738 -0.031 0.000 0.901 93 Q HN 0.689 nan 8.270 nan 0.000 0.429 94 I N 0.570 121.134 120.570 -0.010 0.000 2.252 94 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 94 I C 2.684 178.818 176.117 0.027 0.000 1.102 94 I CA 1.073 62.392 61.300 0.031 0.000 1.385 94 I CB -0.305 37.740 38.000 0.075 0.000 1.064 94 I HN 0.323 nan 8.210 nan 0.000 0.414 95 Q N 0.437 120.243 119.800 0.010 0.000 2.061 95 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 95 Q C 2.351 178.342 176.000 -0.016 0.000 0.984 95 Q CA 2.310 58.119 55.803 0.009 0.000 0.846 95 Q CB -0.071 28.669 28.738 0.003 0.000 0.902 95 Q HN 0.368 nan 8.270 nan 0.000 0.421 96 S N -0.215 115.459 115.700 -0.044 0.000 2.359 96 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 96 S C 1.957 176.480 174.600 -0.130 0.000 1.035 96 S CA 1.615 59.772 58.200 -0.071 0.000 1.018 96 S CB -0.174 62.981 63.200 -0.074 0.000 0.876 96 S HN 0.441 nan 8.310 nan 0.000 0.448 97 M N 0.543 120.008 119.600 -0.225 0.000 2.213 97 M HA -0.033 4.446 4.480 -0.001 0.000 0.263 97 M C 1.856 177.949 176.300 -0.343 0.000 1.062 97 M CA 1.156 56.161 55.300 -0.493 0.000 1.105 97 M CB -0.425 31.595 32.600 -0.967 0.000 1.385 97 M HN 0.292 nan 8.290 nan 0.000 0.417 98 L N -0.304 120.900 121.223 -0.032 0.000 2.465 98 L HA 0.046 4.385 4.340 -0.001 0.000 0.224 98 L C 1.335 178.243 176.870 0.063 0.000 1.145 98 L CA 0.436 55.371 54.840 0.159 0.000 0.834 98 L CB -0.595 41.557 42.059 0.155 0.000 0.944 98 L HN 0.625 nan 8.230 nan 0.000 0.451 99 G N 1.231 110.030 108.800 -0.002 0.000 2.176 99 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 99 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 99 G C 0.218 175.121 174.900 0.005 0.000 1.024 99 G CA 0.549 45.645 45.100 -0.007 0.000 0.755 99 G HN 0.452 nan 8.290 nan 0.000 0.507 100 I N -3.005 117.570 120.570 0.009 0.000 2.910 100 I HA 1.003 5.172 4.170 -0.001 0.000 0.310 100 I C -0.235 175.885 176.117 0.005 0.000 1.043 100 I CA -1.422 59.885 61.300 0.011 0.000 1.053 100 I CB 2.377 40.389 38.000 0.021 0.000 1.242 100 I HN 0.251 nan 8.210 nan 0.000 0.452 101 K N 1.140 121.544 120.400 0.007 0.000 2.575 101 K HA 0.722 5.041 4.320 -0.001 0.000 0.279 101 K C 0.041 176.645 176.600 0.007 0.000 0.969 101 K CA -0.379 55.911 56.287 0.004 0.000 0.868 101 K CB 1.803 34.303 32.500 0.000 0.000 1.457 101 K HN 1.044 nan 8.250 nan 0.000 0.426 102 G N 0.008 108.812 108.800 0.006 0.000 2.345 102 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.218 102 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.218 102 G C 0.434 175.339 174.900 0.008 0.000 1.058 102 G CA -0.107 44.997 45.100 0.007 0.000 0.632 102 G HN 1.386 nan 8.290 nan 0.000 0.508 103 C N 2.812 122.117 119.300 0.008 0.000 2.657 103 C HA 0.698 5.157 4.460 -0.001 0.000 0.404 103 C C -1.064 173.930 174.990 0.006 0.000 1.291 103 C CA -1.555 57.465 59.018 0.004 0.000 2.218 103 C CB 0.973 28.716 27.740 0.005 0.000 2.687 103 C HN 0.553 nan 8.230 nan 0.000 0.634 104 P HA 0.380 nan 4.420 nan 0.000 0.268 104 P C -0.545 176.788 177.300 0.055 0.000 1.205 104 P CA 0.675 63.795 63.100 0.034 0.000 0.771 104 P CB 0.727 32.430 31.700 0.005 0.000 0.858 105 A N 3.226 126.120 122.820 0.123 0.000 2.437 105 A HA 0.751 5.070 4.320 -0.001 0.000 0.293 105 A C -1.071 176.632 177.584 0.199 0.000 1.038 105 A CA -0.511 51.566 52.037 0.067 0.000 0.708 105 A CB 0.781 19.795 19.000 0.023 0.000 1.251 105 A HN 0.507 nan 8.150 nan 0.000 0.409 106 F N -0.310 119.626 119.950 -0.023 0.000 2.713 106 F HA 0.802 5.328 4.527 -0.001 0.000 0.311 106 F C -1.393 174.410 175.800 0.005 0.000 1.141 106 F CA -1.171 56.824 58.000 -0.009 0.000 0.939 106 F CB 0.831 39.824 39.000 -0.011 0.000 1.325 106 F HN 0.316 nan 8.300 nan 0.000 0.453 107 D N 1.153 121.655 120.400 0.170 0.000 2.217 107 D HA 0.630 5.269 4.640 -0.001 0.000 0.248 107 D C -0.943 175.464 176.300 0.179 0.000 1.008 107 D CA -0.364 53.680 54.000 0.074 0.000 0.914 107 D CB 2.473 43.315 40.800 0.071 0.000 1.182 107 D HN 0.490 nan 8.370 nan 0.000 0.451 108 V N 0.758 120.732 119.914 0.100 0.000 2.540 108 V HA 0.666 4.786 4.120 -0.001 0.000 0.302 108 V C -0.418 175.713 176.094 0.061 0.000 1.035 108 V CA -0.830 61.546 62.300 0.127 0.000 0.873 108 V CB 1.709 33.603 31.823 0.120 0.000 0.992 108 V HN 0.705 nan 8.190 nan 0.000 0.428 109 A N 3.987 126.830 122.820 0.038 0.000 2.277 109 A HA 0.820 5.140 4.320 -0.001 0.000 0.318 109 A C 0.297 177.834 177.584 -0.079 0.000 1.339 109 A CA 0.106 52.141 52.037 -0.003 0.000 0.875 109 A CB 0.945 19.951 19.000 0.009 0.000 1.158 109 A HN 1.420 nan 8.150 nan 0.000 0.514 110 A N 2.339 125.076 122.820 -0.138 0.000 2.676 110 A HA 0.701 5.020 4.320 -0.001 0.000 0.258 110 A C 0.827 178.275 177.584 -0.226 0.000 0.898 110 A CA 0.870 52.707 52.037 -0.334 0.000 1.087 110 A CB -1.074 17.468 19.000 -0.763 0.000 1.214 110 A HN 2.767 nan 8.150 nan 0.000 0.474 111 A N -1.221 121.550 122.820 -0.082 0.000 5.479 111 A HA -0.334 3.985 4.320 -0.001 0.000 0.301 111 A C 1.741 179.331 177.584 0.010 0.000 1.961 111 A CA 1.188 53.219 52.037 -0.011 0.000 0.716 111 A CB -1.882 17.131 19.000 0.021 0.000 1.266 111 A HN 1.322 nan 8.150 nan 0.000 0.372 112 C N -0.108 119.194 119.300 0.004 0.000 2.468 112 C HA 0.384 4.844 4.460 -0.001 0.000 0.277 112 C C 2.781 177.776 174.990 0.009 0.000 1.400 112 C CA 1.247 60.230 59.018 -0.059 0.000 1.770 112 C CB -1.440 26.140 27.740 -0.267 0.000 1.905 112 C HN 1.424 nan 8.230 nan 0.000 0.519 113 A N 0.473 123.316 122.820 0.038 0.000 2.327 113 A HA 0.390 4.709 4.320 -0.001 0.000 0.228 113 A C 2.027 179.723 177.584 0.186 0.000 1.275 113 A CA 0.862 52.998 52.037 0.165 0.000 0.875 113 A CB -0.679 18.461 19.000 0.233 0.000 0.925 113 A HN 0.526 nan 8.150 nan 0.000 0.493 114 G N 0.146 109.016 108.800 0.117 0.000 2.529 114 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 114 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 114 G C 1.328 176.355 174.900 0.212 0.000 1.177 114 G CA 1.447 46.615 45.100 0.114 0.000 0.773 114 G HN 0.559 nan 8.290 nan 0.000 0.573 115 F N 2.530 122.564 119.950 0.140 0.000 2.146 115 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 115 F C 3.109 178.995 175.800 0.143 0.000 1.096 115 F CA 2.324 60.400 58.000 0.126 0.000 1.275 115 F CB -0.596 38.475 39.000 0.119 0.000 1.008 115 F HN 0.252 nan 8.300 nan 0.000 0.480 116 T N -2.385 112.295 114.554 0.210 0.000 2.833 116 T HA -0.251 4.098 4.350 -0.001 0.000 0.269 116 T C 1.918 176.626 174.700 0.014 0.000 1.054 116 T CA 1.619 63.769 62.100 0.083 0.000 1.135 116 T CB -1.269 67.710 68.868 0.185 0.000 0.869 116 T HN 0.448 nan 8.240 nan 0.000 0.466 117 Y N 1.801 122.060 120.300 -0.067 0.000 2.163 117 Y HA 0.086 4.635 4.550 -0.002 0.000 0.288 117 Y C 3.160 178.996 175.900 -0.106 0.000 1.136 117 Y CA 0.864 58.919 58.100 -0.075 0.000 1.147 117 Y CB -0.578 37.863 38.460 -0.032 0.000 0.987 117 Y HN 0.308 nan 8.280 nan 0.000 0.509 118 A N -0.192 122.638 122.820 0.016 0.000 1.908 118 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 118 A C 2.132 179.588 177.584 -0.214 0.000 1.181 118 A CA 1.801 53.774 52.037 -0.107 0.000 0.627 118 A CB -1.101 17.798 19.000 -0.167 0.000 0.818 118 A HN 0.477 nan 8.150 nan 0.000 0.445 119 L N -0.281 120.706 121.223 -0.393 0.000 2.046 119 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 119 L C 2.710 179.474 176.870 -0.176 0.000 1.077 119 L CA 2.485 57.109 54.840 -0.359 0.000 0.747 119 L CB -0.575 41.205 42.059 -0.465 0.000 0.896 119 L HN 0.386 nan 8.230 nan 0.000 0.432 120 S N -1.491 114.112 115.700 -0.163 0.000 2.356 120 S HA -0.167 4.302 4.470 -0.001 0.000 0.223 120 S C 1.993 176.542 174.600 -0.085 0.000 1.032 120 S CA 1.555 59.667 58.200 -0.148 0.000 1.005 120 S CB -0.438 62.627 63.200 -0.225 0.000 0.867 120 S HN 0.294 nan 8.310 nan 0.000 0.449 121 V N 2.266 122.163 119.914 -0.028 0.000 2.287 121 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 121 V C 2.932 179.137 176.094 0.186 0.000 1.053 121 V CA 1.946 64.304 62.300 0.097 0.000 1.027 121 V CB -1.449 30.500 31.823 0.211 0.000 0.646 121 V HN 0.639 nan 8.190 nan 0.000 0.447 122 A N -0.006 122.875 122.820 0.102 0.000 1.902 122 A HA -0.313 4.007 4.320 -0.001 0.000 0.217 122 A C 2.062 179.707 177.584 0.102 0.000 1.181 122 A CA 2.200 54.307 52.037 0.117 0.000 0.623 122 A CB -0.796 18.204 19.000 -0.001 0.000 0.818 122 A HN 0.602 nan 8.150 nan 0.000 0.443 123 D N -0.863 119.546 120.400 0.015 0.000 2.133 123 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 123 D C 2.046 178.329 176.300 -0.029 0.000 0.997 123 D CA 1.617 55.608 54.000 -0.016 0.000 0.840 123 D CB -0.078 40.688 40.800 -0.057 0.000 0.947 123 D HN 0.360 nan 8.370 nan 0.000 0.452 124 Q N -0.691 119.078 119.800 -0.052 0.000 2.084 124 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 124 Q C 2.275 178.180 176.000 -0.158 0.000 0.978 124 Q CA 1.166 56.883 55.803 -0.143 0.000 0.844 124 Q CB -0.850 27.751 28.738 -0.229 0.000 0.898 124 Q HN 0.551 nan 8.270 nan 0.000 0.426 125 Y N 0.216 120.499 120.300 -0.029 0.000 2.200 125 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 125 Y C 2.505 178.382 175.900 -0.037 0.000 1.137 125 Y CA 0.896 58.984 58.100 -0.020 0.000 1.163 125 Y CB -0.336 38.130 38.460 0.011 0.000 0.988 125 Y HN -0.129 nan 8.280 nan 0.000 0.518 126 V N -0.002 119.977 119.914 0.109 0.000 2.358 126 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 126 V C 2.049 178.126 176.094 -0.028 0.000 1.047 126 V CA 1.865 64.184 62.300 0.030 0.000 1.035 126 V CB -0.501 31.335 31.823 0.022 0.000 0.658 126 V HN 0.331 nan 8.190 nan 0.000 0.452 127 K N 0.943 121.307 120.400 -0.059 0.000 2.147 127 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 127 K C 2.178 178.703 176.600 -0.125 0.000 1.049 127 K CA 1.674 57.889 56.287 -0.121 0.000 0.936 127 K CB -0.298 32.114 32.500 -0.145 0.000 0.722 127 K HN 0.630 nan 8.250 nan 0.000 0.446 128 S N -0.738 114.901 115.700 -0.102 0.000 2.603 128 S HA 0.082 4.551 4.470 -0.001 0.000 0.220 128 S C 1.443 176.006 174.600 -0.062 0.000 0.967 128 S CA 0.433 58.575 58.200 -0.096 0.000 0.920 128 S CB 0.189 63.321 63.200 -0.115 0.000 0.773 128 S HN 0.442 nan 8.310 nan 0.000 0.529 129 G N 0.619 109.390 108.800 -0.048 0.000 2.184 129 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.264 129 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.264 129 G C 0.976 175.873 174.900 -0.006 0.000 0.975 129 G CA 0.193 45.271 45.100 -0.037 0.000 0.642 129 G HN 1.178 nan 8.290 nan 0.000 0.536 130 A N -1.117 121.724 122.820 0.036 0.000 1.968 130 A HA 0.536 4.855 4.320 -0.001 0.000 0.217 130 A C 1.174 178.803 177.584 0.076 0.000 1.169 130 A CA 1.914 54.003 52.037 0.088 0.000 0.638 130 A CB 0.262 19.392 19.000 0.217 0.000 0.812 130 A HN 1.155 nan 8.150 nan 0.000 0.446 131 V N -0.445 119.511 119.914 0.070 0.000 2.638 131 V HA 0.244 4.363 4.120 -0.001 0.000 0.306 131 V C 0.875 176.946 176.094 -0.039 0.000 1.052 131 V CA -0.567 61.749 62.300 0.026 0.000 0.885 131 V CB 1.807 33.661 31.823 0.051 0.000 0.999 131 V HN 0.511 nan 8.190 nan 0.000 0.424 132 K N 3.327 123.659 120.400 -0.113 0.000 2.098 132 K HA 0.144 4.463 4.320 -0.001 0.000 0.203 132 K C -0.465 175.895 176.600 -0.401 0.000 1.051 132 K CA 0.934 57.035 56.287 -0.310 0.000 0.957 132 K CB 0.246 32.470 32.500 -0.460 0.000 0.738 132 K HN 0.657 nan 8.250 nan 0.000 0.447 133 Y N -0.267 120.039 120.300 0.011 0.000 2.406 133 Y HA 0.536 5.085 4.550 -0.001 0.000 0.340 133 Y C -0.605 175.294 175.900 -0.001 0.000 0.975 133 Y CA -1.407 56.697 58.100 0.008 0.000 1.056 133 Y CB 2.293 40.757 38.460 0.007 0.000 1.210 133 Y HN -0.023 nan 8.280 nan 0.000 0.448 134 A N 3.150 126.069 122.820 0.165 0.000 2.401 134 A HA 0.768 5.087 4.320 -0.001 0.000 0.310 134 A C -2.073 175.543 177.584 0.052 0.000 1.075 134 A CA -0.690 51.390 52.037 0.071 0.000 0.746 134 A CB 1.531 20.553 19.000 0.036 0.000 1.277 134 A HN 0.650 nan 8.150 nan 0.000 0.425 135 L N 2.788 124.019 121.223 0.014 0.000 2.305 135 L HA 0.701 5.040 4.340 -0.001 0.000 0.284 135 L C -1.144 175.720 176.870 -0.010 0.000 1.013 135 L CA -0.246 54.602 54.840 0.012 0.000 0.819 135 L CB 1.509 43.572 42.059 0.006 0.000 1.227 135 L HN 0.397 nan 8.230 nan 0.000 0.417 136 V N 5.978 125.911 119.914 0.032 0.000 2.448 136 V HA 0.622 4.741 4.120 -0.001 0.000 0.295 136 V C -0.385 175.825 176.094 0.192 0.000 1.025 136 V CA -0.629 61.690 62.300 0.031 0.000 0.859 136 V CB 1.813 33.596 31.823 -0.066 0.000 0.988 136 V HN 0.543 nan 8.190 nan 0.000 0.431 137 V N 3.018 123.030 119.914 0.164 0.000 2.680 137 V HA 0.869 4.988 4.120 -0.001 0.000 0.309 137 V C 0.487 176.747 176.094 0.277 0.000 1.052 137 V CA -0.428 61.993 62.300 0.201 0.000 0.908 137 V CB 2.205 34.080 31.823 0.087 0.000 1.001 137 V HN 0.960 nan 8.190 nan 0.000 0.431 138 G N 1.281 110.224 108.800 0.238 0.000 2.557 138 G HA2 0.613 4.572 3.960 -0.001 0.000 0.310 138 G HA3 0.613 4.572 3.960 -0.001 0.000 0.310 138 G C -0.875 174.078 174.900 0.090 0.000 1.328 138 G CA -0.365 44.862 45.100 0.212 0.000 0.945 138 G HN 0.754 nan 8.290 nan 0.000 0.494 139 S N 1.571 117.326 115.700 0.091 0.000 2.533 139 S HA 0.726 5.196 4.470 -0.001 0.000 0.271 139 S C -2.073 172.569 174.600 0.069 0.000 1.143 139 S CA -0.765 57.476 58.200 0.068 0.000 0.891 139 S CB 2.193 65.430 63.200 0.062 0.000 1.105 139 S HN 0.518 nan 8.310 nan 0.000 0.468 140 D N 1.217 121.656 120.400 0.065 0.000 2.654 140 D HA 0.324 4.964 4.640 -0.001 0.000 0.231 140 D C -0.386 175.948 176.300 0.056 0.000 1.239 140 D CA -0.278 53.757 54.000 0.058 0.000 0.790 140 D CB 2.097 42.936 40.800 0.066 0.000 1.480 140 D HN 0.619 nan 8.370 nan 0.000 0.442 141 V N 0.022 119.960 119.914 0.040 0.000 2.854 141 V HA 0.278 4.397 4.120 -0.001 0.000 0.366 141 V C 1.541 177.647 176.094 0.020 0.000 1.322 141 V CA -0.302 62.023 62.300 0.042 0.000 1.243 141 V CB -0.357 31.489 31.823 0.039 0.000 1.337 141 V HN 0.474 nan 8.190 nan 0.000 0.585 142 L N 0.665 121.888 121.223 -0.001 0.000 2.083 142 L HA -0.034 4.305 4.340 -0.001 0.000 0.209 142 L C 2.928 179.772 176.870 -0.045 0.000 1.083 142 L CA 1.927 56.721 54.840 -0.077 0.000 0.752 142 L CB -0.653 41.283 42.059 -0.205 0.000 0.899 142 L HN 0.553 nan 8.230 nan 0.000 0.433 143 A N 0.350 123.205 122.820 0.058 0.000 1.828 143 A HA -0.264 4.055 4.320 -0.001 0.000 0.215 143 A C 2.409 180.039 177.584 0.076 0.000 1.203 143 A CA 1.787 53.898 52.037 0.124 0.000 0.614 143 A CB -0.770 18.332 19.000 0.170 0.000 0.844 143 A HN 0.314 nan 8.150 nan 0.000 0.445 144 R N -0.502 120.037 120.500 0.065 0.000 2.226 144 R HA -0.116 4.223 4.340 -0.001 0.000 0.246 144 R C 0.109 176.429 176.300 0.034 0.000 1.161 144 R CA 1.639 57.769 56.100 0.050 0.000 0.997 144 R CB -0.430 29.900 30.300 0.049 0.000 0.870 144 R HN 0.571 nan 8.270 nan 0.000 0.465 154 I N 3.010 123.699 120.570 0.198 0.000 3.419 154 I HA 0.411 4.580 4.170 -0.001 0.000 0.286 154 I C 1.857 178.054 176.117 0.133 0.000 1.268 154 I CA -0.031 61.381 61.300 0.187 0.000 1.414 154 I CB -0.167 37.903 38.000 0.117 0.000 1.074 154 I HN 0.602 nan 8.210 nan 0.000 0.457 155 I N -2.358 118.272 120.570 0.099 0.000 2.617 155 I HA -0.079 4.091 4.170 -0.001 0.000 0.256 155 I C 1.760 177.881 176.117 0.007 0.000 1.167 155 I CA 1.004 62.347 61.300 0.072 0.000 1.469 155 I CB -0.391 37.680 38.000 0.118 0.000 1.098 155 I HN -0.042 nan 8.210 nan 0.000 0.436 156 I N 1.167 121.681 120.570 -0.093 0.000 2.339 156 I HA 0.056 4.225 4.170 -0.001 0.000 0.245 156 I C 0.977 176.870 176.117 -0.373 0.000 1.096 156 I CA 0.697 61.803 61.300 -0.324 0.000 1.408 156 I CB -0.959 36.640 38.000 -0.668 0.000 1.092 156 I HN 0.053 nan 8.210 nan 0.000 0.423 157 F N 1.173 121.170 119.950 0.078 0.000 2.429 157 F HA 0.515 5.041 4.527 -0.001 0.000 0.348 157 F C 1.011 176.854 175.800 0.070 0.000 1.109 157 F CA -0.222 57.824 58.000 0.077 0.000 1.232 157 F CB 0.584 39.628 39.000 0.074 0.000 1.157 157 F HN -0.077 nan 8.300 nan 0.000 0.564 158 G N 1.199 110.162 108.800 0.271 0.000 2.680 158 G HA2 0.549 4.508 3.960 -0.001 0.000 0.290 158 G HA3 0.549 4.508 3.960 -0.001 0.000 0.290 158 G C -1.845 173.154 174.900 0.165 0.000 1.355 158 G CA -0.811 44.398 45.100 0.183 0.000 0.903 158 G HN 0.417 nan 8.290 nan 0.000 0.474 159 D N -1.004 119.466 120.400 0.117 0.000 2.340 159 D HA 0.781 5.420 4.640 -0.001 0.000 0.243 159 D C 0.432 176.738 176.300 0.010 0.000 0.988 159 D CA 0.357 54.405 54.000 0.080 0.000 0.959 159 D CB 2.061 42.911 40.800 0.083 0.000 1.226 159 D HN 0.969 nan 8.370 nan 0.000 0.509 160 G N -1.230 107.575 108.800 0.008 0.000 2.337 160 G HA2 0.579 4.538 3.960 -0.001 0.000 0.298 160 G HA3 0.579 4.538 3.960 -0.001 0.000 0.298 160 G C -2.043 172.862 174.900 0.008 0.000 1.335 160 G CA -0.156 44.914 45.100 -0.052 0.000 0.875 160 G HN 0.641 nan 8.290 nan 0.000 0.579 161 A N -1.214 121.610 122.820 0.008 0.000 2.520 161 A HA 1.011 5.330 4.320 -0.001 0.000 0.298 161 A C -0.015 177.546 177.584 -0.039 0.000 1.051 161 A CA 0.276 52.323 52.037 0.016 0.000 0.690 161 A CB 1.794 20.833 19.000 0.066 0.000 1.281 161 A HN 2.317 nan 8.150 nan 0.000 0.402 162 G N -0.459 108.295 108.800 -0.077 0.000 2.519 162 G HA2 0.890 4.849 3.960 -0.001 0.000 0.307 162 G HA3 0.890 4.849 3.960 -0.001 0.000 0.307 162 G C -0.635 174.214 174.900 -0.084 0.000 1.266 162 G CA -0.019 45.000 45.100 -0.135 0.000 0.970 162 G HN 1.920 nan 8.290 nan 0.000 0.481 163 A N -0.585 122.205 122.820 -0.049 0.000 2.587 163 A HA 1.002 5.321 4.320 -0.001 0.000 0.293 163 A C -0.630 177.009 177.584 0.091 0.000 1.087 163 A CA -0.119 51.952 52.037 0.057 0.000 0.692 163 A CB 1.726 20.742 19.000 0.026 0.000 1.291 163 A HN 2.282 nan 8.150 nan 0.000 0.407 164 A N 0.313 123.241 122.820 0.180 0.000 2.486 164 A HA 0.705 5.024 4.320 -0.001 0.000 0.300 164 A C -1.356 176.297 177.584 0.116 0.000 1.048 164 A CA -0.443 51.698 52.037 0.173 0.000 0.696 164 A CB 1.513 20.693 19.000 0.301 0.000 1.278 164 A HN 1.432 nan 8.150 nan 0.000 0.405 165 V N 2.911 122.875 119.914 0.084 0.000 2.370 165 V HA 0.461 4.580 4.120 -0.001 0.000 0.283 165 V C -0.836 175.311 176.094 0.089 0.000 1.023 165 V CA -0.372 61.965 62.300 0.062 0.000 0.857 165 V CB 1.051 32.881 31.823 0.012 0.000 0.985 165 V HN 0.716 nan 8.190 nan 0.000 0.443 166 L N 4.446 125.732 121.223 0.105 0.000 2.325 166 L HA 0.901 5.240 4.340 -0.001 0.000 0.278 166 L C 0.247 177.225 176.870 0.180 0.000 1.023 166 L CA -0.202 54.702 54.840 0.107 0.000 0.811 166 L CB 1.663 43.762 42.059 0.066 0.000 1.249 166 L HN 0.759 nan 8.230 nan 0.000 0.431 167 A N 1.686 124.602 122.820 0.160 0.000 2.414 167 A HA 0.891 5.210 4.320 -0.001 0.000 0.306 167 A C -0.570 177.039 177.584 0.042 0.000 1.054 167 A CA -0.522 51.621 52.037 0.176 0.000 0.724 167 A CB 1.352 20.547 19.000 0.326 0.000 1.267 167 A HN 0.811 nan 8.150 nan 0.000 0.418 168 A N 1.502 124.286 122.820 -0.060 0.000 2.492 168 A HA 0.583 4.902 4.320 -0.001 0.000 0.254 168 A C 0.493 178.074 177.584 -0.006 0.000 1.091 168 A CA 0.485 52.493 52.037 -0.048 0.000 0.768 168 A CB -0.305 18.630 19.000 -0.108 0.000 1.028 168 A HN 1.050 nan 8.150 nan 0.000 0.498 169 S N 0.524 116.251 115.700 0.046 0.000 2.697 169 S HA 0.437 4.906 4.470 -0.001 0.000 0.289 169 S C 0.344 175.017 174.600 0.121 0.000 1.149 169 S CA -0.670 57.570 58.200 0.066 0.000 0.850 169 S CB 1.397 64.631 63.200 0.057 0.000 1.151 169 S HN 0.714 nan 8.310 nan 0.000 0.491 170 E N 1.075 121.328 120.200 0.087 0.000 2.435 170 E HA 0.066 4.415 4.350 -0.001 0.000 0.195 170 E C 0.276 176.919 176.600 0.072 0.000 1.029 170 E CA 0.557 57.021 56.400 0.107 0.000 0.865 170 E CB 0.152 29.880 29.700 0.046 0.000 0.833 170 E HN 0.770 nan 8.360 nan 0.000 0.510 171 E N -0.391 119.760 120.200 -0.081 0.000 2.437 171 E HA 0.418 4.768 4.350 -0.001 0.000 0.280 171 E C -2.943 173.402 176.600 -0.423 0.000 1.044 171 E CA -2.152 53.959 56.400 -0.481 0.000 0.826 171 E CB 1.861 31.387 29.700 -0.289 0.000 1.358 171 E HN -0.272 nan 8.360 nan 0.000 0.459 172 P HA 0.323 nan 4.420 nan 0.000 0.281 172 P C 0.486 177.675 177.300 -0.184 0.000 1.249 172 P CA 0.988 63.940 63.100 -0.248 0.000 0.810 172 P CB 1.144 32.721 31.700 -0.205 0.000 1.008 173 G N 2.310 111.005 108.800 -0.175 0.000 2.642 173 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.231 173 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.231 173 G C -0.362 174.452 174.900 -0.143 0.000 1.338 173 G CA -0.501 44.495 45.100 -0.173 0.000 0.883 173 G HN 0.557 nan 8.290 nan 0.000 0.570 174 I N 1.859 122.377 120.570 -0.086 0.000 2.471 174 I HA 0.091 4.261 4.170 -0.001 0.000 0.294 174 I C 1.913 178.030 176.117 0.001 0.000 1.123 174 I CA -0.005 61.265 61.300 -0.050 0.000 1.336 174 I CB -0.007 37.969 38.000 -0.040 0.000 1.430 174 I HN 0.429 nan 8.210 nan 0.000 0.533 175 I N 4.110 124.677 120.570 -0.005 0.000 2.202 175 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 175 I C 1.021 177.149 176.117 0.017 0.000 1.091 175 I CA 1.076 62.390 61.300 0.024 0.000 1.368 175 I CB -0.120 37.895 38.000 0.024 0.000 1.058 175 I HN 0.764 nan 8.210 nan 0.000 0.410 176 S N -0.706 114.978 115.700 -0.026 0.000 2.595 176 S HA 0.489 4.958 4.470 -0.001 0.000 0.270 176 S C -0.488 173.964 174.600 -0.246 0.000 1.145 176 S CA -0.717 57.399 58.200 -0.139 0.000 0.825 176 S CB 1.758 64.888 63.200 -0.116 0.000 1.107 176 S HN 0.181 nan 8.310 nan 0.000 0.461 177 T N -0.645 113.642 114.554 -0.445 0.000 2.906 177 T HA 0.759 5.108 4.350 -0.001 0.000 0.295 177 T C -1.546 172.704 174.700 -0.749 0.000 1.061 177 T CA -0.706 61.142 62.100 -0.418 0.000 1.000 177 T CB 1.553 70.263 68.868 -0.263 0.000 1.103 177 T HN 0.790 nan 8.240 nan 0.000 0.486 178 H N 1.797 120.774 119.070 -0.156 0.000 2.924 178 H HA 0.465 5.020 4.556 -0.002 0.000 0.333 178 H C -0.981 174.088 175.328 -0.431 0.000 0.979 178 H CA -0.593 55.306 56.048 -0.248 0.000 1.326 178 H CB 1.542 31.246 29.762 -0.096 0.000 1.600 178 H HN 0.525 nan 8.280 nan 0.000 0.520 179 L N 3.835 124.692 121.223 -0.609 0.000 2.346 179 L HA 0.505 4.844 4.340 -0.001 0.000 0.274 179 L C -0.150 176.072 176.870 -1.081 0.000 1.007 179 L CA -0.730 53.627 54.840 -0.806 0.000 0.818 179 L CB 1.817 43.267 42.059 -1.015 0.000 1.284 179 L HN 0.543 nan 8.230 nan 0.000 0.424 180 H N 1.199 119.878 119.070 -0.651 0.000 2.985 180 H HA 0.851 5.406 4.556 -0.001 0.000 0.360 180 H C -1.087 173.659 175.328 -0.970 0.000 1.221 180 H CA -0.825 54.641 56.048 -0.971 0.000 1.121 180 H CB 2.358 31.083 29.762 -1.729 0.000 1.854 180 H HN 0.727 nan 8.280 nan 0.000 0.551 181 A N 0.924 123.376 122.820 -0.612 0.000 2.605 181 A HA 0.453 4.772 4.320 -0.001 0.000 0.294 181 A C -1.725 175.895 177.584 0.060 0.000 1.062 181 A CA -0.538 51.366 52.037 -0.222 0.000 0.682 181 A CB 2.098 21.095 19.000 -0.006 0.000 1.278 181 A HN 0.608 nan 8.150 nan 0.000 0.410 182 D N 0.588 121.172 120.400 0.307 0.000 2.337 182 D HA 0.402 5.041 4.640 -0.001 0.000 0.238 182 D C 1.050 177.523 176.300 0.289 0.000 1.331 182 D CA 0.464 54.659 54.000 0.326 0.000 0.967 182 D CB 0.687 41.764 40.800 0.462 0.000 1.382 182 D HN 0.776 nan 8.370 nan 0.000 0.549 183 G N 1.961 110.872 108.800 0.185 0.000 2.537 183 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.220 183 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.220 183 G C 0.895 175.870 174.900 0.124 0.000 1.111 183 G CA 1.004 46.191 45.100 0.145 0.000 0.748 183 G HN 0.544 nan 8.290 nan 0.000 0.564 219 E N 1.393 121.555 120.200 -0.063 0.000 2.047 219 E HA 0.240 4.590 4.350 -0.001 0.000 0.191 219 E C 2.368 178.917 176.600 -0.084 0.000 0.987 219 E CA 1.803 58.135 56.400 -0.114 0.000 0.799 219 E CB -1.484 28.097 29.700 -0.198 0.000 0.752 219 E HN 0.765 nan 8.360 nan 0.000 0.449 220 L N 0.435 121.628 121.223 -0.051 0.000 2.263 220 L HA 0.369 4.708 4.340 -0.001 0.000 0.216 220 L C 2.937 179.817 176.870 0.018 0.000 1.111 220 L CA 2.818 57.656 54.840 -0.003 0.000 0.773 220 L CB -1.637 40.432 42.059 0.018 0.000 0.906 220 L HN 0.711 nan 8.230 nan 0.000 0.439 221 A N -1.594 121.228 122.820 0.003 0.000 1.861 221 A HA 0.063 4.382 4.320 -0.001 0.000 0.212 221 A C 2.402 179.993 177.584 0.012 0.000 1.199 221 A CA 2.044 54.086 52.037 0.010 0.000 0.613 221 A CB -1.376 17.624 19.000 0.000 0.000 0.846 221 A HN 1.283 nan 8.150 nan 0.000 0.446 222 H N -1.089 117.981 119.070 -0.001 0.000 2.390 222 H HA -0.052 4.503 4.556 -0.001 0.000 0.298 222 H C 2.375 177.721 175.328 0.031 0.000 1.106 222 H CA 3.443 59.493 56.048 0.004 0.000 1.297 222 H CB -1.364 28.389 29.762 -0.014 0.000 1.375 222 H HN 0.795 nan 8.280 nan 0.000 0.509 223 I N 0.441 121.043 120.570 0.054 0.000 2.127 223 I HA -0.146 4.023 4.170 -0.001 0.000 0.241 223 I C 2.998 179.166 176.117 0.086 0.000 1.075 223 I CA 2.232 63.600 61.300 0.114 0.000 1.334 223 I CB -1.351 36.739 38.000 0.150 0.000 1.040 223 I HN 0.558 nan 8.210 nan 0.000 0.405 224 V N 0.921 120.877 119.914 0.069 0.000 2.343 224 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 224 V C 2.406 178.521 176.094 0.035 0.000 1.051 224 V CA 2.288 64.625 62.300 0.061 0.000 1.036 224 V CB -1.087 30.769 31.823 0.055 0.000 0.654 224 V HN 0.710 nan 8.190 nan 0.000 0.451 225 D N 0.432 120.845 120.400 0.022 0.000 2.117 225 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 225 D C 2.378 178.672 176.300 -0.010 0.000 0.987 225 D CA 1.683 55.688 54.000 0.007 0.000 0.829 225 D CB -0.261 40.542 40.800 0.005 0.000 0.961 225 D HN 0.629 nan 8.370 nan 0.000 0.460 226 E N 0.979 121.167 120.200 -0.020 0.000 2.031 226 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 226 E C 2.190 178.694 176.600 -0.160 0.000 0.994 226 E CA 1.992 58.347 56.400 -0.076 0.000 0.800 226 E CB -1.538 28.125 29.700 -0.061 0.000 0.752 226 E HN 0.316 nan 8.360 nan 0.000 0.447 227 T N 1.231 115.698 114.554 -0.146 0.000 2.635 227 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 227 T C 2.183 176.888 174.700 0.007 0.000 1.040 227 T CA 1.602 63.641 62.100 -0.102 0.000 1.156 227 T CB -0.418 68.504 68.868 0.089 0.000 0.863 227 T HN 0.350 nan 8.240 nan 0.000 0.430 228 L N 0.824 122.059 121.223 0.020 0.000 1.989 228 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 228 L C 3.175 180.058 176.870 0.020 0.000 1.071 228 L CA 1.404 56.262 54.840 0.031 0.000 0.749 228 L CB -0.976 41.099 42.059 0.026 0.000 0.890 228 L HN 0.276 nan 8.230 nan 0.000 0.431 229 A N 0.475 123.297 122.820 0.002 0.000 1.859 229 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 229 A C 2.509 180.099 177.584 0.011 0.000 1.198 229 A CA 2.216 54.254 52.037 0.002 0.000 0.629 229 A CB -1.020 17.975 19.000 -0.009 0.000 0.830 229 A HN 0.434 nan 8.150 nan 0.000 0.446 230 A N -0.693 122.128 122.820 0.002 0.000 2.139 230 A HA -0.173 4.146 4.320 -0.001 0.000 0.221 230 A C 1.488 179.111 177.584 0.066 0.000 1.159 230 A CA 1.706 53.765 52.037 0.036 0.000 0.662 230 A CB -0.475 18.553 19.000 0.047 0.000 0.796 230 A HN 0.627 nan 8.150 nan 0.000 0.463 231 N N -0.772 117.964 118.700 0.061 0.000 2.235 231 N HA 0.012 4.752 4.740 -0.001 0.000 0.231 231 N C -0.193 175.341 175.510 0.039 0.000 1.177 231 N CA 0.198 53.284 53.050 0.060 0.000 0.874 231 N CB 0.188 38.720 38.487 0.075 0.000 1.097 231 N HN 0.461 nan 8.380 nan 0.000 0.518 232 N N 1.297 120.015 118.700 0.030 0.000 2.669 232 N HA -0.190 4.549 4.740 -0.001 0.000 0.266 232 N C -1.429 174.093 175.510 0.021 0.000 1.024 232 N CA 0.603 53.666 53.050 0.022 0.000 0.766 232 N CB -1.141 37.357 38.487 0.019 0.000 0.898 232 N HN 0.357 nan 8.380 nan 0.000 0.548 233 L N 0.045 121.281 121.223 0.023 0.000 2.371 233 L HA 0.527 4.866 4.340 -0.001 0.000 0.262 233 L C 0.113 176.994 176.870 0.017 0.000 1.006 233 L CA -1.082 53.771 54.840 0.022 0.000 0.818 233 L CB 1.950 44.028 42.059 0.031 0.000 1.354 233 L HN 0.213 nan 8.230 nan 0.000 0.415 234 D N -0.544 119.864 120.400 0.013 0.000 2.228 234 D HA 0.329 4.968 4.640 -0.001 0.000 0.247 234 D C 0.851 177.156 176.300 0.007 0.000 0.995 234 D CA -0.470 53.535 54.000 0.008 0.000 0.903 234 D CB 1.666 42.468 40.800 0.003 0.000 1.205 234 D HN 0.321 nan 8.370 nan 0.000 0.459 235 R N 0.325 120.827 120.500 0.004 0.000 2.127 235 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 235 R C 1.961 178.255 176.300 -0.010 0.000 1.134 235 R CA 1.480 57.581 56.100 0.001 0.000 0.975 235 R CB -0.270 30.028 30.300 -0.002 0.000 0.865 235 R HN 0.521 nan 8.270 nan 0.000 0.447 236 S N 0.458 116.150 115.700 -0.013 0.000 2.474 236 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 236 S C 1.633 176.218 174.600 -0.025 0.000 0.997 236 S CA 0.746 58.932 58.200 -0.023 0.000 0.949 236 S CB -0.006 63.183 63.200 -0.019 0.000 0.766 236 S HN 0.384 nan 8.310 nan 0.000 0.517 237 Q N 0.112 119.905 119.800 -0.011 0.000 2.425 237 Q HA 0.334 4.673 4.340 -0.001 0.000 0.204 237 Q C 0.187 176.186 176.000 -0.001 0.000 0.933 237 Q CA -0.053 55.748 55.803 -0.004 0.000 0.939 237 Q CB 0.040 28.783 28.738 0.009 0.000 1.044 237 Q HN 0.522 nan 8.270 nan 0.000 0.513 238 L N 1.985 123.204 121.223 -0.007 0.000 2.360 238 L HA -0.001 4.338 4.340 -0.001 0.000 0.276 238 L C 0.389 177.220 176.870 -0.065 0.000 1.121 238 L CA 0.014 54.854 54.840 0.001 0.000 0.845 238 L CB 0.663 42.728 42.059 0.011 0.000 1.143 238 L HN 0.161 nan 8.230 nan 0.000 0.452 239 D N 3.042 123.405 120.400 -0.063 0.000 2.324 239 D HA 0.031 4.670 4.640 -0.001 0.000 0.212 239 D C -0.643 175.287 176.300 -0.615 0.000 0.984 239 D CA 0.885 54.714 54.000 -0.285 0.000 0.885 239 D CB 0.402 41.121 40.800 -0.135 0.000 0.996 239 D HN 0.363 nan 8.370 nan 0.000 0.505 240 W N 0.588 121.907 121.300 0.031 0.000 3.256 240 W HA 0.434 5.092 4.660 -0.003 0.000 0.324 240 W C -1.218 175.325 176.519 0.040 0.000 1.196 240 W CA -0.911 56.446 57.345 0.020 0.000 1.206 240 W CB 1.402 30.860 29.460 -0.004 0.000 1.385 240 W HN -0.310 nan 8.180 nan 0.000 0.522 241 L N 3.739 125.140 121.223 0.296 0.000 2.325 241 L HA 0.794 5.133 4.340 -0.001 0.000 0.281 241 L C -1.251 175.739 176.870 0.199 0.000 1.004 241 L CA -0.706 54.255 54.840 0.201 0.000 0.823 241 L CB 1.483 43.620 42.059 0.131 0.000 1.236 241 L HN 0.237 nan 8.230 nan 0.000 0.415 242 V N 7.770 127.783 119.914 0.165 0.000 2.266 242 V HA 0.472 4.591 4.120 -0.001 0.000 0.271 242 V C -2.134 174.028 176.094 0.113 0.000 1.032 242 V CA -1.021 61.346 62.300 0.112 0.000 0.806 242 V CB 0.871 32.744 31.823 0.083 0.000 1.052 242 V HN 0.706 nan 8.190 nan 0.000 0.449 243 P HA 0.275 nan 4.420 nan 0.000 0.281 243 P C -0.617 176.745 177.300 0.105 0.000 1.264 243 P CA -0.574 62.599 63.100 0.121 0.000 0.824 243 P CB 1.135 32.900 31.700 0.108 0.000 1.092 244 H N 1.220 120.347 119.070 0.097 0.000 2.886 244 H HA 0.032 4.587 4.556 -0.001 0.000 0.329 244 H C 0.358 175.728 175.328 0.070 0.000 1.044 244 H CA 0.451 56.555 56.048 0.095 0.000 1.456 244 H CB 0.350 30.183 29.762 0.118 0.000 1.464 244 H HN 0.126 nan 8.280 nan 0.000 0.573 245 Q N 4.931 124.599 119.800 -0.219 0.000 2.837 245 Q HA 0.178 4.517 4.340 -0.001 0.000 0.235 245 Q C 0.235 176.261 176.000 0.043 0.000 1.348 245 Q CA 0.323 56.090 55.803 -0.060 0.000 0.990 245 Q CB 0.878 29.555 28.738 -0.100 0.000 1.570 245 Q HN 0.783 nan 8.270 nan 0.000 0.575 246 A N 2.334 125.241 122.820 0.144 0.000 1.909 246 A HA 0.081 4.400 4.320 -0.001 0.000 0.210 246 A C 0.819 178.415 177.584 0.019 0.000 1.273 246 A CA 0.458 52.568 52.037 0.122 0.000 0.654 246 A CB 0.496 19.602 19.000 0.177 0.000 0.945 246 A HN 0.494 nan 8.150 nan 0.000 0.471 247 N N -0.349 118.363 118.700 0.020 0.000 2.249 247 N HA 0.286 5.026 4.740 -0.001 0.000 0.296 247 N C -0.231 175.269 175.510 -0.018 0.000 1.051 247 N CA -0.491 52.548 53.050 -0.019 0.000 0.815 247 N CB 2.035 40.508 38.487 -0.023 0.000 1.487 247 N HN 0.043 nan 8.380 nan 0.000 0.475 248 L N 3.539 124.739 121.223 -0.038 0.000 2.275 248 L HA 0.138 4.478 4.340 -0.001 0.000 0.215 248 L C 2.173 179.024 176.870 -0.032 0.000 1.119 248 L CA 1.336 56.155 54.840 -0.034 0.000 0.790 248 L CB -0.377 41.653 42.059 -0.047 0.000 0.919 248 L HN 0.574 nan 8.230 nan 0.000 0.443 249 R N -0.218 120.257 120.500 -0.041 0.000 2.062 249 R HA -0.014 4.325 4.340 -0.001 0.000 0.226 249 R C 2.209 178.496 176.300 -0.022 0.000 1.125 249 R CA 1.551 57.628 56.100 -0.039 0.000 0.966 249 R CB -0.394 29.872 30.300 -0.056 0.000 0.861 249 R HN 0.395 nan 8.270 nan 0.000 0.433 250 I N 0.940 121.502 120.570 -0.013 0.000 2.091 250 I HA -0.357 3.812 4.170 -0.001 0.000 0.239 250 I C 2.456 178.577 176.117 0.008 0.000 1.061 250 I CA 1.512 62.812 61.300 0.001 0.000 1.317 250 I CB -0.462 37.548 38.000 0.016 0.000 1.031 250 I HN 0.128 nan 8.210 nan 0.000 0.401 251 I N 0.196 120.775 120.570 0.015 0.000 2.091 251 I HA -0.428 3.741 4.170 -0.001 0.000 0.240 251 I C 2.840 178.965 176.117 0.014 0.000 1.046 251 I CA 1.970 63.283 61.300 0.022 0.000 1.306 251 I CB -0.557 37.457 38.000 0.023 0.000 1.018 251 I HN 0.264 nan 8.210 nan 0.000 0.404 252 S N 0.044 115.746 115.700 0.002 0.000 2.359 252 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 252 S C 2.158 176.756 174.600 -0.004 0.000 1.035 252 S CA 1.550 59.748 58.200 -0.003 0.000 1.018 252 S CB -0.328 62.865 63.200 -0.012 0.000 0.876 252 S HN 0.499 nan 8.310 nan 0.000 0.448 253 A N 0.675 123.492 122.820 -0.006 0.000 1.851 253 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 253 A C 2.383 179.965 177.584 -0.003 0.000 1.195 253 A CA 2.521 54.553 52.037 -0.007 0.000 0.622 253 A CB -1.776 17.218 19.000 -0.009 0.000 0.831 253 A HN 0.592 nan 8.150 nan 0.000 0.444 254 T N 0.605 115.161 114.554 0.003 0.000 2.665 254 T HA -0.163 4.187 4.350 -0.001 0.000 0.268 254 T C 2.174 176.879 174.700 0.008 0.000 1.035 254 T CA 2.054 64.159 62.100 0.008 0.000 1.151 254 T CB -0.677 68.202 68.868 0.019 0.000 0.862 254 T HN 0.681 nan 8.240 nan 0.000 0.438 255 A N 1.774 124.600 122.820 0.009 0.000 1.892 255 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 255 A C 2.555 180.136 177.584 -0.005 0.000 1.188 255 A CA 2.861 54.901 52.037 0.004 0.000 0.631 255 A CB -1.236 17.766 19.000 0.004 0.000 0.822 255 A HN 0.608 nan 8.150 nan 0.000 0.447 256 K N -1.008 119.388 120.400 -0.007 0.000 1.973 256 K HA -0.102 4.217 4.320 -0.001 0.000 0.212 256 K C 2.473 179.067 176.600 -0.009 0.000 1.047 256 K CA 2.957 59.238 56.287 -0.010 0.000 0.937 256 K CB -1.720 30.773 32.500 -0.011 0.000 0.721 256 K HN 0.883 nan 8.250 nan 0.000 0.440 257 K N 0.320 120.716 120.400 -0.007 0.000 2.207 257 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 257 K C 2.170 178.767 176.600 -0.005 0.000 1.046 257 K CA 2.094 58.377 56.287 -0.006 0.000 0.929 257 K CB -0.868 31.629 32.500 -0.004 0.000 0.720 257 K HN 0.309 nan 8.250 nan 0.000 0.463 258 L N -0.855 120.366 121.223 -0.004 0.000 2.592 258 L HA 0.326 4.665 4.340 -0.001 0.000 0.227 258 L C 1.686 178.549 176.870 -0.010 0.000 1.127 258 L CA 1.096 55.934 54.840 -0.003 0.000 0.884 258 L CB 0.014 42.075 42.059 0.003 0.000 1.065 258 L HN 0.659 nan 8.230 nan 0.000 0.457 259 G N -0.066 108.726 108.800 -0.014 0.000 2.182 259 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.248 259 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.248 259 G C 0.195 175.077 174.900 -0.030 0.000 1.042 259 G CA 0.212 45.300 45.100 -0.021 0.000 0.775 259 G HN 0.252 nan 8.290 nan 0.000 0.501 260 M N 0.969 120.552 119.600 -0.029 0.000 2.243 260 M HA 0.451 4.930 4.480 -0.001 0.000 0.324 260 M C 0.614 176.887 176.300 -0.044 0.000 1.031 260 M CA -0.586 54.687 55.300 -0.045 0.000 0.949 260 M CB 2.071 34.648 32.600 -0.039 0.000 1.615 260 M HN 0.258 nan 8.290 nan 0.000 0.430 261 S N 2.418 118.081 115.700 -0.062 0.000 2.572 261 S HA 0.143 4.612 4.470 -0.001 0.000 0.279 261 S C 1.273 175.846 174.600 -0.045 0.000 1.341 261 S CA -0.453 57.715 58.200 -0.053 0.000 1.043 261 S CB 0.607 63.767 63.200 -0.067 0.000 0.887 261 S HN 0.785 nan 8.310 nan 0.000 0.516 262 M N 2.830 122.417 119.600 -0.021 0.000 2.530 262 M HA -0.073 4.407 4.480 -0.001 0.000 0.261 262 M C 0.848 177.158 176.300 0.016 0.000 1.067 262 M CA 1.077 56.378 55.300 0.002 0.000 1.071 262 M CB -1.622 30.982 32.600 0.005 0.000 1.405 262 M HN 0.664 nan 8.290 nan 0.000 0.478 263 D N 0.208 120.597 120.400 -0.019 0.000 2.310 263 D HA -0.103 4.536 4.640 -0.001 0.000 0.212 263 D C 0.994 177.227 176.300 -0.112 0.000 0.965 263 D CA 0.879 54.868 54.000 -0.019 0.000 0.879 263 D CB -0.301 40.467 40.800 -0.054 0.000 0.921 263 D HN 0.420 nan 8.370 nan 0.000 0.510 264 N N -0.801 117.785 118.700 -0.190 0.000 2.230 264 N HA 0.100 4.839 4.740 -0.001 0.000 0.202 264 N C -0.881 174.640 175.510 0.018 0.000 1.119 264 N CA -0.002 52.789 53.050 -0.430 0.000 0.851 264 N CB 1.165 39.410 38.487 -0.402 0.000 0.990 264 N HN -0.087 nan 8.380 nan 0.000 0.497 265 V N 1.087 121.103 119.914 0.170 0.000 2.459 265 V HA 0.342 4.461 4.120 -0.001 0.000 0.295 265 V C -0.025 176.216 176.094 0.244 0.000 1.029 265 V CA -0.992 61.435 62.300 0.212 0.000 0.874 265 V CB 2.078 33.960 31.823 0.097 0.000 0.985 265 V HN -0.201 nan 8.190 nan 0.000 0.438 266 V N 5.776 125.806 119.914 0.193 0.000 2.368 266 V HA 0.320 4.439 4.120 -0.001 0.000 0.266 266 V C -0.018 176.079 176.094 0.004 0.000 1.045 266 V CA -0.271 62.062 62.300 0.055 0.000 0.899 266 V CB 1.310 33.105 31.823 -0.046 0.000 1.006 266 V HN 0.620 nan 8.190 nan 0.000 0.470 267 V N 4.853 124.753 119.914 -0.024 0.000 2.384 267 V HA 0.449 4.568 4.120 -0.001 0.000 0.287 267 V C 0.848 176.866 176.094 -0.127 0.000 1.020 267 V CA 0.133 62.399 62.300 -0.057 0.000 0.850 267 V CB 1.589 33.390 31.823 -0.036 0.000 0.987 267 V HN 0.992 nan 8.190 nan 0.000 0.436 268 T N 0.932 115.381 114.554 -0.175 0.000 2.969 268 T HA 0.072 4.421 4.350 -0.001 0.000 0.258 268 T C 1.644 176.156 174.700 -0.313 0.000 0.962 268 T CA 0.468 62.355 62.100 -0.355 0.000 0.903 268 T CB 0.012 68.580 68.868 -0.501 0.000 1.177 268 T HN 0.391 nan 8.240 nan 0.000 0.511 269 L N 2.814 123.947 121.223 -0.150 0.000 2.051 269 L HA -0.218 4.121 4.340 -0.001 0.000 0.214 269 L C 2.208 179.035 176.870 -0.071 0.000 1.076 269 L CA 2.748 57.540 54.840 -0.079 0.000 0.758 269 L CB -0.693 41.332 42.059 -0.056 0.000 0.890 269 L HN 0.332 nan 8.230 nan 0.000 0.433 270 D N -0.384 119.964 120.400 -0.088 0.000 2.265 270 D HA -0.266 4.374 4.640 -0.001 0.000 0.208 270 D C 1.896 178.165 176.300 -0.052 0.000 0.977 270 D CA 1.579 55.540 54.000 -0.065 0.000 0.871 270 D CB -0.262 40.499 40.800 -0.065 0.000 0.925 270 D HN 0.542 nan 8.370 nan 0.000 0.485 271 R N -1.510 118.942 120.500 -0.080 0.000 2.394 271 R HA 0.240 4.579 4.340 -0.001 0.000 0.220 271 R C 1.542 177.967 176.300 0.208 0.000 0.887 271 R CA 0.069 56.173 56.100 0.006 0.000 1.034 271 R CB 0.325 30.609 30.300 -0.026 0.000 1.179 271 R HN 0.373 nan 8.270 nan 0.000 0.561 272 H N -0.683 118.417 119.070 0.048 0.000 2.885 272 H HA 0.271 4.827 4.556 -0.001 0.000 0.260 272 H C 0.921 176.279 175.328 0.050 0.000 0.985 272 H CA -0.212 55.884 56.048 0.081 0.000 1.210 272 H CB 1.124 30.892 29.762 0.009 0.000 1.466 272 H HN 0.279 nan 8.280 nan 0.000 0.493 273 G N 1.951 110.823 108.800 0.120 0.000 2.645 273 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.246 273 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.246 273 G C -0.388 174.542 174.900 0.051 0.000 1.322 273 G CA -0.189 44.941 45.100 0.050 0.000 0.898 273 G HN 0.422 nan 8.290 nan 0.000 0.573 274 N N 0.993 119.702 118.700 0.016 0.000 2.437 274 N HA 0.429 5.168 4.740 -0.001 0.000 0.243 274 N C 1.284 176.927 175.510 0.221 0.000 1.041 274 N CA 0.558 53.650 53.050 0.071 0.000 0.940 274 N CB 0.674 39.138 38.487 -0.039 0.000 1.133 274 N HN 0.986 nan 8.380 nan 0.000 0.506 275 T N 0.011 114.656 114.554 0.152 0.000 3.244 275 T HA 0.202 4.552 4.350 -0.001 0.000 0.254 275 T C 0.839 175.649 174.700 0.183 0.000 1.024 275 T CA -0.078 62.113 62.100 0.153 0.000 0.920 275 T CB -0.351 68.547 68.868 0.050 0.000 1.042 275 T HN 0.393 nan 8.240 nan 0.000 0.572 276 S N 1.867 117.754 115.700 0.313 0.000 4.112 276 S HA -0.357 4.112 4.470 -0.001 0.000 0.602 276 S C 1.943 176.767 174.600 0.374 0.000 1.939 276 S CA 1.054 59.497 58.200 0.405 0.000 4.230 276 S CB -1.823 61.534 63.200 0.262 0.000 0.245 276 S HN 1.153 nan 8.310 nan 0.000 0.530 277 A N 0.976 123.946 122.820 0.249 0.000 2.076 277 A HA 0.243 4.562 4.320 -0.001 0.000 0.220 277 A C 2.216 179.884 177.584 0.139 0.000 1.160 277 A CA 2.396 54.568 52.037 0.227 0.000 0.653 277 A CB -1.031 18.077 19.000 0.181 0.000 0.801 277 A HN 1.483 nan 8.150 nan 0.000 0.455 278 A N -1.211 121.647 122.820 0.064 0.000 2.218 278 A HA 0.198 4.517 4.320 -0.001 0.000 0.209 278 A C 2.158 179.670 177.584 -0.121 0.000 1.168 278 A CA 1.260 53.267 52.037 -0.049 0.000 0.804 278 A CB -0.580 18.400 19.000 -0.033 0.000 0.834 278 A HN 0.486 nan 8.150 nan 0.000 0.482 279 S N -0.150 115.486 115.700 -0.106 0.000 2.359 279 S HA -0.171 4.298 4.470 -0.001 0.000 0.222 279 S C 1.932 176.408 174.600 -0.206 0.000 1.038 279 S CA 2.098 60.167 58.200 -0.218 0.000 1.051 279 S CB -0.454 62.377 63.200 -0.614 0.000 0.944 279 S HN 0.328 nan 8.310 nan 0.000 0.433 280 V N 4.029 123.833 119.914 -0.183 0.000 2.261 280 V HA -0.084 4.036 4.120 -0.001 0.000 0.246 280 V C -0.454 175.468 176.094 -0.286 0.000 1.047 280 V CA 2.088 64.308 62.300 -0.133 0.000 1.015 280 V CB -1.695 30.169 31.823 0.069 0.000 0.642 280 V HN 0.555 nan 8.190 nan 0.000 0.446 281 P HA -0.124 nan 4.420 nan 0.000 0.218 281 P C 1.756 178.873 177.300 -0.305 0.000 1.149 281 P CA 1.493 64.195 63.100 -0.664 0.000 0.817 281 P CB -0.184 30.822 31.700 -1.158 0.000 0.785 282 C N -0.010 119.150 119.300 -0.233 0.000 2.440 282 C HA 0.070 4.529 4.460 -0.001 0.000 0.278 282 C C 3.202 178.157 174.990 -0.059 0.000 1.295 282 C CA 1.192 60.135 59.018 -0.125 0.000 1.738 282 C CB -1.678 25.999 27.740 -0.105 0.000 1.987 282 C HN 0.258 nan 8.230 nan 0.000 0.492 283 A N 0.180 122.956 122.820 -0.074 0.000 1.873 283 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 283 A C 2.020 179.530 177.584 -0.124 0.000 1.186 283 A CA 1.523 53.510 52.037 -0.082 0.000 0.616 283 A CB -0.696 18.255 19.000 -0.082 0.000 0.823 283 A HN 0.474 nan 8.150 nan 0.000 0.442 284 L N 0.585 121.733 121.223 -0.125 0.000 2.012 284 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 284 L C 1.984 178.757 176.870 -0.162 0.000 1.073 284 L CA 2.949 57.706 54.840 -0.137 0.000 0.748 284 L CB -0.786 41.238 42.059 -0.059 0.000 0.891 284 L HN 0.505 nan 8.230 nan 0.000 0.431 285 D N -0.818 119.506 120.400 -0.127 0.000 2.123 285 D HA -0.279 4.360 4.640 -0.001 0.000 0.196 285 D C 2.134 178.357 176.300 -0.128 0.000 0.992 285 D CA 1.646 55.579 54.000 -0.112 0.000 0.833 285 D CB -0.102 40.642 40.800 -0.093 0.000 0.954 285 D HN 0.582 nan 8.370 nan 0.000 0.455 286 E N -0.812 119.316 120.200 -0.119 0.000 2.077 286 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 286 E C 1.934 178.423 176.600 -0.184 0.000 0.989 286 E CA 1.046 57.374 56.400 -0.120 0.000 0.800 286 E CB -0.180 29.467 29.700 -0.087 0.000 0.746 286 E HN 0.364 nan 8.360 nan 0.000 0.452 287 A N 0.089 122.754 122.820 -0.258 0.000 2.014 287 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 287 A C 2.266 179.612 177.584 -0.396 0.000 1.163 287 A CA 0.717 52.521 52.037 -0.389 0.000 0.652 287 A CB -0.157 18.505 19.000 -0.563 0.000 0.808 287 A HN 0.194 nan 8.150 nan 0.000 0.449 288 V N 0.014 119.727 119.914 -0.336 0.000 2.283 288 V HA -0.208 3.912 4.120 -0.001 0.000 0.243 288 V C 2.588 178.566 176.094 -0.192 0.000 1.039 288 V CA 2.059 64.180 62.300 -0.300 0.000 1.016 288 V CB -0.690 30.986 31.823 -0.245 0.000 0.650 288 V HN 0.524 nan 8.190 nan 0.000 0.449 289 R N 0.989 121.398 120.500 -0.152 0.000 2.120 289 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 289 R C 1.584 177.823 176.300 -0.103 0.000 1.123 289 R CA 1.580 57.616 56.100 -0.107 0.000 0.975 289 R CB -0.395 29.853 30.300 -0.087 0.000 0.866 289 R HN 0.764 nan 8.270 nan 0.000 0.446 290 D N -1.142 119.181 120.400 -0.128 0.000 2.325 290 D HA 0.069 4.708 4.640 -0.001 0.000 0.225 290 D C 1.023 177.259 176.300 -0.107 0.000 1.096 290 D CA 0.591 54.526 54.000 -0.107 0.000 0.844 290 D CB 0.373 41.109 40.800 -0.107 0.000 0.925 290 D HN 0.240 nan 8.370 nan 0.000 0.513 291 G N 0.595 109.321 108.800 -0.123 0.000 2.179 291 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.260 291 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.260 291 G C 1.313 176.144 174.900 -0.116 0.000 0.977 291 G CA 0.331 45.372 45.100 -0.098 0.000 0.641 291 G HN 0.419 nan 8.290 nan 0.000 0.533 292 R N -0.244 120.123 120.500 -0.221 0.000 2.073 292 R HA 0.136 4.475 4.340 -0.001 0.000 0.234 292 R C 1.269 177.359 176.300 -0.349 0.000 1.134 292 R CA 1.188 57.105 56.100 -0.305 0.000 0.952 292 R CB -0.119 29.761 30.300 -0.699 0.000 0.850 292 R HN 0.493 nan 8.270 nan 0.000 0.433 293 I N 2.359 122.601 120.570 -0.547 0.000 2.322 293 I HA 0.054 4.223 4.170 -0.001 0.000 0.292 293 I C -0.283 175.720 176.117 -0.189 0.000 1.060 293 I CA 0.119 61.134 61.300 -0.474 0.000 1.309 293 I CB 0.970 38.514 38.000 -0.759 0.000 1.415 293 I HN 0.030 nan 8.210 nan 0.000 0.492 294 K N 7.340 127.751 120.400 0.019 0.000 2.156 294 K HA 0.488 4.807 4.320 -0.001 0.000 0.250 294 K C -2.482 174.190 176.600 0.120 0.000 0.955 294 K CA -1.823 54.501 56.287 0.063 0.000 0.855 294 K CB 0.967 33.525 32.500 0.096 0.000 1.101 294 K HN 0.181 nan 8.250 nan 0.000 0.434 295 P HA -0.107 nan 4.420 nan 0.000 0.265 295 P C 0.580 177.957 177.300 0.128 0.000 1.187 295 P CA 1.159 64.343 63.100 0.139 0.000 0.766 295 P CB 0.439 32.195 31.700 0.093 0.000 0.820 296 G N 0.991 109.871 108.800 0.134 0.000 2.225 296 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.254 296 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.254 296 G C 0.128 175.106 174.900 0.130 0.000 0.988 296 G CA -0.250 44.911 45.100 0.102 0.000 0.625 296 G HN 0.583 nan 8.290 nan 0.000 0.527 297 Q N -0.409 119.508 119.800 0.195 0.000 2.306 297 Q HA 0.632 4.971 4.340 -0.001 0.000 0.241 297 Q C -0.405 175.756 176.000 0.267 0.000 0.948 297 Q CA -0.655 55.281 55.803 0.222 0.000 0.886 297 Q CB 1.894 30.806 28.738 0.289 0.000 1.227 297 Q HN 0.297 nan 8.270 nan 0.000 0.457 298 L N 2.294 123.646 121.223 0.215 0.000 2.272 298 L HA 0.360 4.699 4.340 -0.001 0.000 0.289 298 L C -1.269 175.762 176.870 0.269 0.000 1.032 298 L CA -0.301 54.662 54.840 0.204 0.000 0.810 298 L CB 1.381 43.511 42.059 0.118 0.000 1.205 298 L HN 0.336 nan 8.230 nan 0.000 0.422 299 V N 5.993 126.107 119.914 0.333 0.000 2.540 299 V HA 0.472 4.591 4.120 -0.001 0.000 0.302 299 V C -0.699 175.559 176.094 0.274 0.000 1.035 299 V CA -0.708 61.806 62.300 0.356 0.000 0.873 299 V CB 1.762 33.864 31.823 0.465 0.000 0.992 299 V HN 0.605 nan 8.190 nan 0.000 0.428 300 L N 6.302 127.665 121.223 0.234 0.000 2.298 300 L HA 0.602 4.941 4.340 -0.001 0.000 0.284 300 L C -0.704 176.284 176.870 0.197 0.000 1.013 300 L CA 0.046 55.002 54.840 0.195 0.000 0.824 300 L CB 1.094 43.248 42.059 0.158 0.000 1.221 300 L HN 0.540 nan 8.230 nan 0.000 0.418 301 L N 5.416 126.761 121.223 0.203 0.000 2.275 301 L HA 0.591 4.930 4.340 -0.001 0.000 0.288 301 L C -0.178 176.814 176.870 0.203 0.000 1.046 301 L CA -0.468 54.497 54.840 0.208 0.000 0.805 301 L CB 1.232 43.437 42.059 0.243 0.000 1.193 301 L HN 0.686 nan 8.230 nan 0.000 0.426 302 E N 2.857 123.179 120.200 0.202 0.000 2.308 302 E HA 0.821 5.170 4.350 -0.001 0.000 0.275 302 E C -1.666 175.077 176.600 0.238 0.000 0.890 302 E CA -1.024 55.503 56.400 0.212 0.000 0.754 302 E CB 2.397 32.208 29.700 0.185 0.000 1.207 302 E HN 0.567 nan 8.360 nan 0.000 0.426 303 A N 1.868 124.843 122.820 0.259 0.000 2.393 303 A HA 0.889 5.208 4.320 -0.001 0.000 0.306 303 A C -0.991 176.720 177.584 0.210 0.000 1.050 303 A CA -0.124 52.072 52.037 0.265 0.000 0.724 303 A CB 0.971 20.152 19.000 0.300 0.000 1.248 303 A HN 0.991 nan 8.150 nan 0.000 0.424 309 T N 0.730 115.356 114.554 0.120 0.000 2.896 309 T HA 0.835 5.185 4.350 -0.001 0.000 0.297 309 T C -1.297 173.534 174.700 0.218 0.000 1.108 309 T CA -0.712 61.450 62.100 0.103 0.000 1.004 309 T CB 2.371 71.178 68.868 -0.102 0.000 1.159 309 T HN 0.866 nan 8.240 nan 0.000 0.499 310 W N -0.491 120.809 121.300 0.000 0.000 3.066 310 W HA 0.797 5.456 4.660 -0.002 0.000 0.330 310 W C -0.799 175.826 176.519 0.176 0.000 1.253 310 W CA -0.908 56.451 57.345 0.023 0.000 1.187 310 W CB 0.802 30.207 29.460 -0.091 0.000 1.434 310 W HN 1.163 nan 8.180 nan 0.000 0.572 311 G N 0.638 109.622 108.800 0.306 0.000 2.466 311 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 311 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 311 G C -1.386 173.630 174.900 0.193 0.000 1.460 311 G CA -0.277 44.902 45.100 0.133 0.000 0.791 311 G HN 1.453 nan 8.290 nan 0.000 0.505 312 S N -1.435 114.350 115.700 0.141 0.000 2.638 312 S HA 0.973 5.443 4.470 -0.001 0.000 0.274 312 S C -0.643 174.025 174.600 0.113 0.000 1.157 312 S CA -0.112 58.192 58.200 0.173 0.000 0.826 312 S CB 1.883 65.217 63.200 0.224 0.000 1.139 312 S HN 2.503 nan 8.310 nan 0.000 0.474 313 A N 0.553 123.452 122.820 0.131 0.000 2.459 313 A HA 0.722 5.041 4.320 -0.001 0.000 0.296 313 A C -1.677 175.981 177.584 0.123 0.000 1.039 313 A CA -0.551 51.535 52.037 0.082 0.000 0.698 313 A CB 1.421 20.461 19.000 0.066 0.000 1.261 313 A HN 1.189 nan 8.150 nan 0.000 0.405 314 L N 3.320 124.602 121.223 0.099 0.000 2.280 314 L HA 0.748 5.087 4.340 -0.001 0.000 0.287 314 L C -1.064 175.846 176.870 0.067 0.000 1.023 314 L CA -0.227 54.681 54.840 0.112 0.000 0.819 314 L CB 1.472 43.604 42.059 0.121 0.000 1.212 314 L HN 0.473 nan 8.230 nan 0.000 0.420 315 V N 4.974 124.940 119.914 0.086 0.000 2.604 315 V HA 0.574 4.694 4.120 -0.001 0.000 0.305 315 V C -0.319 175.773 176.094 -0.004 0.000 1.043 315 V CA -0.827 61.457 62.300 -0.027 0.000 0.888 315 V CB 1.855 33.614 31.823 -0.107 0.000 0.995 315 V HN 0.721 nan 8.190 nan 0.000 0.429 316 R N 2.863 123.297 120.500 -0.110 0.000 2.265 316 R HA 0.592 4.931 4.340 -0.001 0.000 0.328 316 R C -1.079 175.138 176.300 -0.138 0.000 0.969 316 R CA -0.234 55.851 56.100 -0.025 0.000 0.832 316 R CB 0.544 30.824 30.300 -0.032 0.000 1.139 316 R HN 0.526 nan 8.270 nan 0.000 0.457 317 F N 0.000 119.980 119.950 0.050 0.000 2.286 317 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 317 F CA 0.000 58.025 58.000 0.042 0.000 1.383 317 F CB 0.000 39.028 39.000 0.046 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574