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 1apv_1_E DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 A N 0.349 123.203 122.820 0.057 0.000 2.330 2 A HA 1.029 5.355 4.320 0.011 0.000 0.329 2 A C 0.130 177.786 177.584 0.119 0.000 1.135 2 A CA 0.146 52.224 52.037 0.069 0.000 0.817 2 A CB 1.163 20.200 19.000 0.061 0.000 1.269 2 A HN 2.623 nan 8.150 nan 0.000 0.469 3 S N -0.532 115.243 115.700 0.125 0.000 2.587 3 S HA 0.889 5.366 4.470 0.011 0.000 0.269 3 S C -0.474 174.247 174.600 0.201 0.000 1.154 3 S CA -0.061 58.266 58.200 0.212 0.000 0.824 3 S CB 1.117 64.365 63.200 0.080 0.000 1.118 3 S HN 2.480 nan 8.310 nan 0.000 0.462 4 G N -0.367 108.657 108.800 0.372 0.000 2.547 4 G HA2 0.557 4.524 3.960 0.011 0.000 0.291 4 G HA3 0.557 4.524 3.960 0.011 0.000 0.291 4 G C -2.134 173.093 174.900 0.545 0.000 1.471 4 G CA -0.342 44.961 45.100 0.337 0.000 0.798 4 G HN 1.337 nan 8.290 nan 0.000 0.504 5 V N 0.260 120.419 119.914 0.408 0.000 2.531 5 V HA 0.793 4.920 4.120 0.011 0.000 0.301 5 V C 0.294 176.569 176.094 0.301 0.000 1.034 5 V CA -0.364 62.176 62.300 0.400 0.000 0.865 5 V CB 1.290 33.309 31.823 0.327 0.000 0.995 5 V HN 1.469 nan 8.190 nan 0.000 0.424 6 A N 3.162 126.184 122.820 0.336 0.000 2.330 6 A HA 0.830 5.156 4.320 0.011 0.000 0.327 6 A C 0.002 177.680 177.584 0.158 0.000 1.155 6 A CA -0.484 51.687 52.037 0.223 0.000 0.803 6 A CB 1.236 20.396 19.000 0.266 0.000 1.208 6 A HN 0.691 nan 8.150 nan 0.000 0.477 7 T N 2.539 117.139 114.554 0.076 0.000 2.837 7 T HA 0.465 4.822 4.350 0.011 0.000 0.285 7 T C 0.127 174.833 174.700 0.011 0.000 0.984 7 T CA -0.380 61.748 62.100 0.047 0.000 1.049 7 T CB 0.606 69.495 68.868 0.034 0.000 0.947 7 T HN 0.860 nan 8.240 nan 0.000 0.472 8 N N 0.593 119.307 118.700 0.024 0.000 2.443 8 N HA 0.670 5.417 4.740 0.011 0.000 0.293 8 N C -1.223 174.332 175.510 0.075 0.000 1.159 8 N CA -0.761 52.315 53.050 0.043 0.000 0.904 8 N CB 1.217 39.769 38.487 0.109 0.000 1.214 8 N HN 0.373 nan 8.380 nan 0.000 0.513 9 T N 0.236 114.834 114.554 0.072 0.000 2.991 9 T HA 0.472 4.829 4.350 0.011 0.000 0.303 9 T C -2.958 171.683 174.700 -0.099 0.000 1.015 9 T CA -1.018 61.091 62.100 0.014 0.000 1.007 9 T CB 1.912 70.758 68.868 -0.036 0.000 1.034 9 T HN 0.506 nan 8.240 nan 0.000 0.446 10 P HA 0.261 nan 4.420 nan 0.000 0.277 10 P C 0.262 177.366 177.300 -0.327 0.000 1.240 10 P CA -0.266 62.445 63.100 -0.648 0.000 0.798 10 P CB 0.557 31.842 31.700 -0.691 0.000 0.979 11 T N -1.315 113.054 114.554 -0.307 0.000 2.833 11 T HA 0.551 4.908 4.350 0.011 0.000 0.292 11 T C 0.477 175.086 174.700 -0.151 0.000 1.031 11 T CA -0.750 61.251 62.100 -0.164 0.000 0.937 11 T CB -0.114 68.690 68.868 -0.106 0.000 1.256 11 T HN 0.477 nan 8.240 nan 0.000 0.551 12 A N 0.686 123.445 122.820 -0.102 0.000 2.567 12 A HA 0.234 4.561 4.320 0.011 0.000 0.240 12 A C 0.894 178.415 177.584 -0.105 0.000 1.053 12 A CA 0.472 52.452 52.037 -0.095 0.000 0.755 12 A CB -1.595 17.367 19.000 -0.063 0.000 0.978 12 A HN 1.047 nan 8.150 nan 0.000 0.507 13 N N 0.625 119.235 118.700 -0.150 0.000 2.753 13 N HA -0.194 4.553 4.740 0.011 0.000 0.251 13 N C -0.537 174.868 175.510 -0.175 0.000 1.097 13 N CA 0.864 53.761 53.050 -0.255 0.000 0.786 13 N CB -0.884 37.325 38.487 -0.463 0.000 1.137 13 N HN 0.826 nan 8.380 nan 0.000 0.566 14 D N -1.472 118.859 120.400 -0.116 0.000 2.800 14 D HA -0.198 4.449 4.640 0.011 0.000 0.232 14 D C 0.847 177.192 176.300 0.075 0.000 1.137 14 D CA 1.288 55.219 54.000 -0.114 0.000 0.718 14 D CB -1.229 39.656 40.800 0.141 0.000 1.084 14 D HN 0.726 nan 8.370 nan 0.000 0.432 15 E N 0.512 120.762 120.200 0.084 0.000 2.106 15 E HA -0.148 4.209 4.350 0.011 0.000 0.192 15 E C 0.727 177.408 176.600 0.135 0.000 0.984 15 E CA 1.246 57.772 56.400 0.210 0.000 0.806 15 E CB 0.400 30.204 29.700 0.173 0.000 0.750 15 E HN 0.681 nan 8.360 nan 0.000 0.458 16 E N -1.938 118.270 120.200 0.013 0.000 2.430 16 E HA 0.264 4.620 4.350 0.011 0.000 0.279 16 E C -1.542 174.980 176.600 -0.131 0.000 1.003 16 E CA -0.927 55.518 56.400 0.075 0.000 0.801 16 E CB 0.705 30.465 29.700 0.100 0.000 1.313 16 E HN -0.053 nan 8.360 nan 0.000 0.459 17 Y N 0.617 120.963 120.300 0.076 0.000 2.341 17 Y HA 0.460 5.017 4.550 0.011 0.000 0.338 17 Y C -0.102 175.803 175.900 0.008 0.000 0.965 17 Y CA -0.853 57.274 58.100 0.046 0.000 1.108 17 Y CB 1.691 40.194 38.460 0.073 0.000 1.180 17 Y HN 0.553 nan 8.280 nan 0.000 0.458 18 I N -0.441 120.160 120.570 0.052 0.000 2.603 18 I HA 0.931 5.107 4.170 0.011 0.000 0.300 18 I C -0.672 175.378 176.117 -0.112 0.000 1.017 18 I CA -0.466 60.815 61.300 -0.032 0.000 1.098 18 I CB 2.467 40.444 38.000 -0.039 0.000 1.279 18 I HN 0.427 nan 8.210 nan 0.000 0.437 19 T N 4.443 118.854 114.554 -0.239 0.000 2.916 19 T HA 0.523 4.879 4.350 0.011 0.000 0.298 19 T C -2.870 171.716 174.700 -0.190 0.000 1.031 19 T CA -1.055 60.845 62.100 -0.334 0.000 0.993 19 T CB 1.989 70.268 68.868 -0.982 0.000 1.045 19 T HN 0.524 nan 8.240 nan 0.000 0.454 20 P HA 0.473 nan 4.420 nan 0.000 0.275 20 P C -1.139 176.131 177.300 -0.050 0.000 1.227 20 P CA -0.389 62.671 63.100 -0.066 0.000 0.781 20 P CB 0.853 32.522 31.700 -0.051 0.000 0.906 21 V N 2.833 122.714 119.914 -0.056 0.000 2.733 21 V HA 0.303 4.430 4.120 0.011 0.000 0.306 21 V C -0.024 176.008 176.094 -0.104 0.000 1.084 21 V CA -0.409 61.829 62.300 -0.103 0.000 0.905 21 V CB 2.314 34.055 31.823 -0.137 0.000 1.010 21 V HN 0.471 nan 8.190 nan 0.000 0.424 22 T N 6.142 120.630 114.554 -0.109 0.000 2.749 22 T HA 0.664 5.021 4.350 0.011 0.000 0.287 22 T C -0.273 174.371 174.700 -0.094 0.000 0.970 22 T CA -0.018 62.037 62.100 -0.075 0.000 0.980 22 T CB 0.457 69.297 68.868 -0.047 0.000 0.924 22 T HN 0.409 nan 8.240 nan 0.000 0.456 23 I N 2.223 122.746 120.570 -0.078 0.000 2.382 23 I HA 0.442 4.619 4.170 0.011 0.000 0.286 23 I C 1.099 177.229 176.117 0.022 0.000 1.002 23 I CA -0.694 60.546 61.300 -0.101 0.000 1.135 23 I CB 1.450 39.288 38.000 -0.271 0.000 1.288 23 I HN 0.862 nan 8.210 nan 0.000 0.448 24 G N 4.470 113.293 108.800 0.039 0.000 2.390 24 G HA2 -0.130 3.837 3.960 0.011 0.000 0.299 24 G HA3 -0.130 3.837 3.960 0.011 0.000 0.299 24 G C 1.039 175.983 174.900 0.073 0.000 1.002 24 G CA 0.767 45.924 45.100 0.096 0.000 0.979 24 G HN 1.478 nan 8.290 nan 0.000 0.513 25 G N -2.317 106.507 108.800 0.040 0.000 2.234 25 G HA2 -0.136 3.830 3.960 0.011 0.000 0.260 25 G HA3 -0.136 3.830 3.960 0.011 0.000 0.260 25 G C 0.463 175.380 174.900 0.028 0.000 0.987 25 G CA 0.932 46.050 45.100 0.030 0.000 0.625 25 G HN 1.701 nan 8.290 nan 0.000 0.532 26 T N 2.023 116.604 114.554 0.044 0.000 2.795 26 T HA 0.580 4.937 4.350 0.011 0.000 0.282 26 T C 0.112 174.824 174.700 0.019 0.000 0.980 26 T CA 0.239 62.365 62.100 0.042 0.000 1.012 26 T CB 1.747 70.666 68.868 0.085 0.000 0.936 26 T HN 0.206 nan 8.240 nan 0.000 0.457 27 T N 4.307 118.864 114.554 0.005 0.000 2.799 27 T HA 0.564 4.921 4.350 0.011 0.000 0.286 27 T C -0.355 174.337 174.700 -0.013 0.000 0.973 27 T CA -0.533 61.558 62.100 -0.015 0.000 1.035 27 T CB 0.484 69.341 68.868 -0.019 0.000 0.932 27 T HN 0.186 nan 8.240 nan 0.000 0.469 28 L N 3.479 124.685 121.223 -0.029 0.000 2.341 28 L HA 0.483 4.829 4.340 0.011 0.000 0.267 28 L C 0.048 176.890 176.870 -0.046 0.000 1.009 28 L CA -0.748 54.074 54.840 -0.030 0.000 0.819 28 L CB 1.674 43.714 42.059 -0.032 0.000 1.323 28 L HN 0.458 nan 8.230 nan 0.000 0.425 29 N N 2.986 121.656 118.700 -0.050 0.000 2.462 29 N HA 0.510 5.257 4.740 0.011 0.000 0.242 29 N C -1.091 174.385 175.510 -0.056 0.000 1.010 29 N CA -0.117 52.899 53.050 -0.057 0.000 0.939 29 N CB 0.773 39.222 38.487 -0.064 0.000 1.127 29 N HN 0.384 nan 8.380 nan 0.000 0.509 30 L N 1.119 122.323 121.223 -0.032 0.000 2.322 30 L HA 0.480 4.827 4.340 0.011 0.000 0.269 30 L C 0.617 177.522 176.870 0.059 0.000 1.012 30 L CA -0.945 53.888 54.840 -0.012 0.000 0.815 30 L CB 1.782 43.840 42.059 -0.002 0.000 1.295 30 L HN 0.394 nan 8.230 nan 0.000 0.438 31 N N 0.666 119.396 118.700 0.050 0.000 2.426 31 N HA 0.308 5.055 4.740 0.011 0.000 0.257 31 N C -1.254 174.396 175.510 0.232 0.000 1.002 31 N CA -0.634 52.489 53.050 0.121 0.000 0.942 31 N CB 0.625 39.157 38.487 0.076 0.000 1.112 31 N HN 0.232 nan 8.380 nan 0.000 0.499 32 F N 2.147 122.036 119.950 -0.101 0.000 2.445 32 F HA 0.187 4.722 4.527 0.013 0.000 0.359 32 F C 0.488 176.236 175.800 -0.086 0.000 1.101 32 F CA -0.907 56.953 58.000 -0.232 0.000 1.177 32 F CB 0.713 39.348 39.000 -0.608 0.000 1.110 32 F HN 0.459 nan 8.300 nan 0.000 0.522 33 D N 1.679 122.115 120.400 0.060 0.000 2.469 33 D HA 0.146 4.793 4.640 0.011 0.000 0.251 33 D C 0.805 177.180 176.300 0.125 0.000 1.173 33 D CA -0.364 53.710 54.000 0.123 0.000 0.882 33 D CB 1.099 41.983 40.800 0.139 0.000 1.129 33 D HN 0.518 nan 8.370 nan 0.000 0.549 34 T N 0.075 114.718 114.554 0.148 0.000 3.163 34 T HA 0.106 4.462 4.350 0.011 0.000 0.260 34 T C 1.516 176.480 174.700 0.441 0.000 1.156 34 T CA 0.447 62.676 62.100 0.215 0.000 1.072 34 T CB 0.066 68.950 68.868 0.026 0.000 0.937 34 T HN 0.322 nan 8.240 nan 0.000 0.528 35 G N 0.768 109.809 108.800 0.401 0.000 3.088 35 G HA2 0.400 4.367 3.960 0.011 0.000 0.217 35 G HA3 0.400 4.367 3.960 0.011 0.000 0.217 35 G C 0.372 175.615 174.900 0.573 0.000 1.159 35 G CA 0.151 45.557 45.100 0.510 0.000 0.760 35 G HN 0.776 nan 8.290 nan 0.000 0.550 36 S N -2.136 113.828 115.700 0.440 0.000 2.651 36 S HA 0.694 5.171 4.470 0.011 0.000 0.279 36 S C -0.195 174.564 174.600 0.265 0.000 1.148 36 S CA -0.043 58.395 58.200 0.396 0.000 0.837 36 S CB 1.877 65.389 63.200 0.519 0.000 1.138 36 S HN 0.614 nan 8.310 nan 0.000 0.478 37 A N 0.349 123.291 122.820 0.203 0.000 2.606 37 A HA 0.564 4.891 4.320 0.011 0.000 0.290 37 A C -0.811 176.825 177.584 0.087 0.000 1.174 37 A CA -0.356 51.759 52.037 0.130 0.000 0.958 37 A CB -0.496 18.573 19.000 0.115 0.000 1.194 37 A HN 0.704 nan 8.150 nan 0.000 0.526 38 D N -0.129 120.336 120.400 0.110 0.000 2.256 38 D HA 0.432 5.078 4.640 0.011 0.000 0.246 38 D C -0.716 175.570 176.300 -0.023 0.000 1.042 38 D CA 0.015 54.039 54.000 0.040 0.000 0.841 38 D CB 1.950 42.799 40.800 0.082 0.000 1.223 38 D HN 0.212 nan 8.370 nan 0.000 0.470 39 L N 4.717 125.863 121.223 -0.128 0.000 2.272 39 L HA 0.455 4.802 4.340 0.011 0.000 0.284 39 L C -1.167 175.565 176.870 -0.231 0.000 1.045 39 L CA -0.604 54.113 54.840 -0.206 0.000 0.842 39 L CB 0.103 42.039 42.059 -0.204 0.000 1.224 39 L HN 0.492 nan 8.230 nan 0.000 0.430 40 W N 6.037 127.126 121.300 -0.352 0.000 2.761 40 W HA 0.722 5.389 4.660 0.011 0.000 0.340 40 W C -1.691 174.727 176.519 -0.169 0.000 1.072 40 W CA -0.967 56.119 57.345 -0.433 0.000 1.215 40 W CB 1.097 30.087 29.460 -0.783 0.000 1.420 40 W HN 0.255 nan 8.180 nan 0.000 0.519 41 V N -0.354 119.694 119.914 0.223 0.000 3.078 41 V HA 0.581 4.707 4.120 0.011 0.000 0.311 41 V C -0.857 175.507 176.094 0.449 0.000 1.138 41 V CA -1.302 61.097 62.300 0.165 0.000 1.007 41 V CB 1.882 33.733 31.823 0.046 0.000 1.045 41 V HN 0.502 nan 8.190 nan 0.000 0.432 42 F N 2.660 122.714 119.950 0.173 0.000 2.563 42 F HA 0.575 5.109 4.527 0.012 0.000 0.363 42 F C 1.151 177.068 175.800 0.194 0.000 1.123 42 F CA 1.441 59.551 58.000 0.184 0.000 1.307 42 F CB 1.193 40.197 39.000 0.006 0.000 1.115 42 F HN 1.000 nan 8.300 nan 0.000 0.592 43 S N -0.413 115.452 115.700 0.274 0.000 2.732 43 S HA 0.365 4.841 4.470 0.011 0.000 0.293 43 S C 0.466 175.138 174.600 0.120 0.000 1.159 43 S CA -0.107 58.216 58.200 0.206 0.000 0.847 43 S CB 1.274 64.594 63.200 0.200 0.000 1.169 43 S HN 0.624 nan 8.310 nan 0.000 0.501 44 T N -1.806 112.772 114.554 0.040 0.000 3.163 44 T HA 0.144 4.501 4.350 0.011 0.000 0.260 44 T C 0.731 175.444 174.700 0.023 0.000 1.156 44 T CA 0.803 62.915 62.100 0.020 0.000 1.072 44 T CB -0.647 68.197 68.868 -0.039 0.000 0.937 44 T HN 0.718 nan 8.240 nan 0.000 0.528 45 E N 0.417 120.640 120.200 0.038 0.000 2.489 45 E HA 0.267 4.623 4.350 0.011 0.000 0.193 45 E C 0.276 176.896 176.600 0.034 0.000 1.057 45 E CA -0.155 56.271 56.400 0.043 0.000 0.866 45 E CB 0.089 29.835 29.700 0.076 0.000 0.916 45 E HN 0.538 nan 8.360 nan 0.000 0.500 46 L N 1.471 122.718 121.223 0.040 0.000 2.439 46 L HA 0.286 4.632 4.340 0.011 0.000 0.259 46 L C -2.153 174.740 176.870 0.038 0.000 1.129 46 L CA -2.396 52.457 54.840 0.020 0.000 0.803 46 L CB 0.314 42.386 42.059 0.022 0.000 1.161 46 L HN -0.256 nan 8.230 nan 0.000 0.462 47 P HA -0.041 nan 4.420 nan 0.000 0.266 47 P C -0.052 177.286 177.300 0.064 0.000 1.195 47 P CA 0.126 63.251 63.100 0.041 0.000 0.768 47 P CB 0.752 32.474 31.700 0.037 0.000 0.838 48 A N 3.253 126.108 122.820 0.058 0.000 1.948 48 A HA -0.238 4.089 4.320 0.011 0.000 0.220 48 A C 2.164 179.801 177.584 0.088 0.000 1.177 48 A CA 2.463 54.541 52.037 0.069 0.000 0.636 48 A CB -1.699 17.332 19.000 0.051 0.000 0.815 48 A HN 0.621 nan 8.150 nan 0.000 0.449 49 S N -0.867 114.881 115.700 0.081 0.000 2.447 49 S HA -0.191 4.285 4.470 0.011 0.000 0.233 49 S C 1.739 176.418 174.600 0.131 0.000 1.006 49 S CA 1.376 59.631 58.200 0.091 0.000 0.957 49 S CB -0.379 62.864 63.200 0.072 0.000 0.773 49 S HN 0.718 nan 8.310 nan 0.000 0.507 50 Q N 0.282 120.170 119.800 0.146 0.000 2.402 50 Q HA 0.163 4.510 4.340 0.011 0.000 0.206 50 Q C 2.038 178.224 176.000 0.310 0.000 0.919 50 Q CA 0.434 56.364 55.803 0.212 0.000 0.923 50 Q CB -0.033 28.794 28.738 0.147 0.000 1.048 50 Q HN 0.701 nan 8.270 nan 0.000 0.515 51 Q N 0.015 119.968 119.800 0.254 0.000 2.435 51 Q HA 0.069 4.416 4.340 0.011 0.000 0.207 51 Q C 0.127 176.294 176.000 0.279 0.000 0.956 51 Q CA 0.056 56.031 55.803 0.288 0.000 0.917 51 Q CB 0.437 29.288 28.738 0.188 0.000 0.997 51 Q HN 0.043 nan 8.270 nan 0.000 0.497 52 S N 0.083 115.923 115.700 0.234 0.000 2.516 52 S HA 0.260 4.737 4.470 0.011 0.000 0.282 52 S C 0.900 175.582 174.600 0.137 0.000 1.286 52 S CA 0.633 58.928 58.200 0.159 0.000 1.066 52 S CB 0.690 63.958 63.200 0.113 0.000 0.884 52 S HN 0.633 nan 8.310 nan 0.000 0.491 53 G N 2.621 111.430 108.800 0.015 0.000 2.136 53 G HA2 -0.167 3.799 3.960 0.011 0.000 0.242 53 G HA3 -0.167 3.799 3.960 0.011 0.000 0.242 53 G C -0.110 174.539 174.900 -0.419 0.000 0.989 53 G CA -0.151 44.852 45.100 -0.161 0.000 0.682 53 G HN 0.761 nan 8.290 nan 0.000 0.522 54 H N -0.697 118.323 119.070 -0.083 0.000 2.946 54 H HA 0.593 5.156 4.556 0.012 0.000 0.365 54 H C -0.681 174.603 175.328 -0.073 0.000 1.197 54 H CA -0.233 55.717 56.048 -0.163 0.000 1.131 54 H CB 1.883 31.450 29.762 -0.326 0.000 1.849 54 H HN 0.129 nan 8.280 nan 0.000 0.555 55 S N 1.474 117.210 115.700 0.059 0.000 2.480 55 S HA 0.394 4.871 4.470 0.011 0.000 0.286 55 S C 0.073 174.745 174.600 0.120 0.000 1.180 55 S CA -0.718 57.517 58.200 0.059 0.000 1.075 55 S CB 0.823 64.036 63.200 0.021 0.000 0.996 55 S HN 0.432 nan 8.310 nan 0.000 0.487 56 V N 2.060 122.057 119.914 0.137 0.000 2.914 56 V HA 0.643 4.769 4.120 0.011 0.000 0.314 56 V C -0.994 175.213 176.094 0.188 0.000 1.084 56 V CA -1.144 61.275 62.300 0.198 0.000 0.963 56 V CB 1.341 33.289 31.823 0.208 0.000 1.025 56 V HN 0.843 nan 8.190 nan 0.000 0.432 57 Y N 3.152 123.490 120.300 0.065 0.000 2.304 57 Y HA 0.596 5.153 4.550 0.011 0.000 0.328 57 Y C 0.140 176.024 175.900 -0.027 0.000 1.123 57 Y CA -0.098 58.006 58.100 0.007 0.000 1.218 57 Y CB 1.333 39.796 38.460 0.006 0.000 1.207 57 Y HN 0.951 nan 8.280 nan 0.000 0.495 58 N N 7.842 126.217 118.700 -0.541 0.000 2.564 58 N HA 0.351 5.097 4.740 0.011 0.000 0.248 58 N C -2.460 172.488 175.510 -0.937 0.000 0.986 58 N CA -2.681 50.048 53.050 -0.534 0.000 0.921 58 N CB 1.656 39.994 38.487 -0.249 0.000 1.136 58 N HN 0.338 nan 8.380 nan 0.000 0.509 59 P HA -0.121 nan 4.420 nan 0.000 0.218 59 P C 1.077 177.967 177.300 -0.683 0.000 1.149 59 P CA 1.106 63.427 63.100 -1.299 0.000 0.817 59 P CB 0.136 30.717 31.700 -1.864 0.000 0.785 60 S N -0.721 114.716 115.700 -0.439 0.000 2.447 60 S HA -0.033 4.443 4.470 0.011 0.000 0.233 60 S C 2.024 176.540 174.600 -0.140 0.000 1.006 60 S CA 0.932 59.015 58.200 -0.196 0.000 0.957 60 S CB -1.185 61.942 63.200 -0.122 0.000 0.773 60 S HN 0.126 nan 8.310 nan 0.000 0.507 61 A N 2.071 124.779 122.820 -0.186 0.000 1.855 61 A HA 0.053 4.380 4.320 0.011 0.000 0.215 61 A C 2.420 179.969 177.584 -0.058 0.000 1.191 61 A CA 1.934 53.907 52.037 -0.107 0.000 0.613 61 A CB -0.914 18.017 19.000 -0.115 0.000 0.829 61 A HN 0.807 nan 8.150 nan 0.000 0.442 62 T N -4.795 109.723 114.554 -0.060 0.000 3.080 62 T HA 0.412 4.769 4.350 0.011 0.000 0.280 62 T C 0.823 175.570 174.700 0.079 0.000 0.926 62 T CA 0.573 62.689 62.100 0.026 0.000 0.883 62 T CB -0.199 68.711 68.868 0.069 0.000 1.194 62 T HN 0.577 nan 8.240 nan 0.000 0.541 63 G N 1.336 110.173 108.800 0.062 0.000 2.507 63 G HA2 0.548 4.514 3.960 0.011 0.000 0.271 63 G HA3 0.548 4.514 3.960 0.011 0.000 0.271 63 G C -0.726 174.335 174.900 0.267 0.000 1.189 63 G CA -0.620 44.609 45.100 0.215 0.000 0.859 63 G HN 0.139 nan 8.290 nan 0.000 0.542 64 K N 1.013 121.595 120.400 0.304 0.000 2.339 64 K HA 0.211 4.537 4.320 0.011 0.000 0.264 64 K C -0.078 176.652 176.600 0.216 0.000 0.986 64 K CA -0.386 56.024 56.287 0.205 0.000 0.866 64 K CB 2.112 34.672 32.500 0.099 0.000 1.103 64 K HN 0.757 nan 8.250 nan 0.000 0.441 65 E N 3.519 123.812 120.200 0.155 0.000 2.373 65 E HA 0.094 4.451 4.350 0.011 0.000 0.267 65 E C -0.646 175.797 176.600 -0.262 0.000 1.032 65 E CA -0.304 55.936 56.400 -0.268 0.000 0.889 65 E CB 0.643 30.241 29.700 -0.170 0.000 0.984 65 E HN 0.384 nan 8.360 nan 0.000 0.425 66 L N 4.163 125.151 121.223 -0.391 0.000 2.287 66 L HA 0.167 4.514 4.340 0.011 0.000 0.280 66 L C 0.336 177.114 176.870 -0.153 0.000 1.055 66 L CA -0.467 54.153 54.840 -0.367 0.000 0.863 66 L CB 1.084 42.731 42.059 -0.686 0.000 1.245 66 L HN 0.461 nan 8.230 nan 0.000 0.432 67 S N 2.171 117.837 115.700 -0.056 0.000 2.546 67 S HA 0.254 4.730 4.470 0.011 0.000 0.290 67 S C 1.299 176.000 174.600 0.167 0.000 1.290 67 S CA 0.833 59.051 58.200 0.031 0.000 1.069 67 S CB 0.413 63.629 63.200 0.027 0.000 0.846 67 S HN 0.997 nan 8.310 nan 0.000 0.495 68 G N 3.250 112.116 108.800 0.110 0.000 2.184 68 G HA2 -0.255 3.712 3.960 0.011 0.000 0.264 68 G HA3 -0.255 3.712 3.960 0.011 0.000 0.264 68 G C -0.173 174.774 174.900 0.078 0.000 0.975 68 G CA 0.479 45.630 45.100 0.084 0.000 0.642 68 G HN 0.688 nan 8.290 nan 0.000 0.536 69 Y N 1.363 121.638 120.300 -0.040 0.000 2.334 69 Y HA 0.615 5.172 4.550 0.011 0.000 0.328 69 Y C 1.076 176.985 175.900 0.015 0.000 1.130 69 Y CA 0.057 58.151 58.100 -0.010 0.000 1.163 69 Y CB 1.882 40.334 38.460 -0.014 0.000 1.207 69 Y HN 0.413 nan 8.280 nan 0.000 0.471 70 T N 0.133 114.773 114.554 0.142 0.000 2.841 70 T HA 0.706 5.063 4.350 0.011 0.000 0.296 70 T C -1.406 173.431 174.700 0.229 0.000 1.166 70 T CA -0.934 61.236 62.100 0.117 0.000 1.007 70 T CB 1.982 70.832 68.868 -0.031 0.000 1.253 70 T HN 0.751 nan 8.240 nan 0.000 0.511 71 W N -0.434 120.862 121.300 -0.008 0.000 3.107 71 W HA 0.783 5.450 4.660 0.011 0.000 0.331 71 W C -1.783 174.696 176.519 -0.067 0.000 1.204 71 W CA -1.219 56.114 57.345 -0.020 0.000 1.184 71 W CB 1.039 30.504 29.460 0.008 0.000 1.421 71 W HN 0.936 nan 8.180 nan 0.000 0.544 72 S N 2.494 118.228 115.700 0.057 0.000 2.626 72 S HA 0.605 5.082 4.470 0.011 0.000 0.275 72 S C -1.788 172.816 174.600 0.006 0.000 1.175 72 S CA -0.482 57.637 58.200 -0.136 0.000 0.982 72 S CB 0.968 64.068 63.200 -0.165 0.000 1.093 72 S HN 0.553 nan 8.310 nan 0.000 0.472 73 I N 3.906 124.456 120.570 -0.033 0.000 2.730 73 I HA 0.746 4.923 4.170 0.011 0.000 0.298 73 I C -0.814 175.166 176.117 -0.229 0.000 1.089 73 I CA -0.262 60.971 61.300 -0.112 0.000 1.041 73 I CB 2.157 40.103 38.000 -0.090 0.000 1.235 73 I HN 0.654 nan 8.210 nan 0.000 0.423 74 S N 5.645 121.183 115.700 -0.270 0.000 2.561 74 S HA 0.595 5.071 4.470 0.011 0.000 0.303 74 S C -1.308 173.158 174.600 -0.223 0.000 1.110 74 S CA -0.471 57.629 58.200 -0.166 0.000 1.034 74 S CB 0.930 64.109 63.200 -0.036 0.000 1.010 74 S HN 0.513 nan 8.310 nan 0.000 0.482 75 Y N 1.814 122.240 120.300 0.210 0.000 2.458 75 Y HA 0.541 5.098 4.550 0.012 0.000 0.322 75 Y C 1.904 177.895 175.900 0.150 0.000 1.259 75 Y CA -0.252 57.979 58.100 0.219 0.000 1.302 75 Y CB 0.770 39.397 38.460 0.278 0.000 1.314 75 Y HN 0.794 nan 8.280 nan 0.000 0.509 76 G N 0.090 109.087 108.800 0.329 0.000 2.450 76 G HA2 -0.285 3.682 3.960 0.011 0.000 0.220 76 G HA3 -0.285 3.682 3.960 0.011 0.000 0.220 76 G C 0.801 175.777 174.900 0.126 0.000 1.130 76 G CA 1.244 46.456 45.100 0.185 0.000 0.760 76 G HN 0.795 nan 8.290 nan 0.000 0.557 77 D N -1.026 119.460 120.400 0.143 0.000 2.328 77 D HA 0.266 4.912 4.640 0.011 0.000 0.226 77 D C 1.678 178.015 176.300 0.062 0.000 1.066 77 D CA 0.607 54.647 54.000 0.067 0.000 0.861 77 D CB -0.430 40.387 40.800 0.028 0.000 0.912 77 D HN 0.482 nan 8.370 nan 0.000 0.521 78 G N -0.000 108.864 108.800 0.107 0.000 2.175 78 G HA2 -0.288 3.679 3.960 0.011 0.000 0.244 78 G HA3 -0.288 3.679 3.960 0.011 0.000 0.244 78 G C 0.461 175.422 174.900 0.103 0.000 0.982 78 G CA 0.342 45.492 45.100 0.083 0.000 0.641 78 G HN 0.815 nan 8.290 nan 0.000 0.527 79 S N -0.089 115.698 115.700 0.145 0.000 2.614 79 S HA 0.806 5.283 4.470 0.011 0.000 0.265 79 S C 0.240 175.095 174.600 0.425 0.000 1.303 79 S CA 0.818 59.114 58.200 0.160 0.000 1.000 79 S CB 2.001 65.073 63.200 -0.213 0.000 0.935 79 S HN 2.057 nan 8.310 nan 0.000 0.551 80 S N -0.537 115.446 115.700 0.473 0.000 2.588 80 S HA 0.877 5.354 4.470 0.011 0.000 0.269 80 S C -0.907 173.808 174.600 0.191 0.000 1.157 80 S CA -0.558 57.824 58.200 0.303 0.000 0.824 80 S CB 1.033 64.285 63.200 0.087 0.000 1.126 80 S HN 1.989 nan 8.310 nan 0.000 0.464 81 A N 0.590 123.337 122.820 -0.122 0.000 2.612 81 A HA 0.975 5.301 4.320 0.011 0.000 0.293 81 A C -0.561 176.564 177.584 -0.765 0.000 1.075 81 A CA -0.227 51.515 52.037 -0.491 0.000 0.680 81 A CB 1.134 19.517 19.000 -1.028 0.000 1.279 81 A HN 2.346 nan 8.150 nan 0.000 0.411 82 S N -0.687 114.328 115.700 -1.141 0.000 2.588 82 S HA 0.970 5.447 4.470 0.011 0.000 0.269 82 S C -0.145 173.503 174.600 -1.588 0.000 1.157 82 S CA 0.135 57.384 58.200 -1.584 0.000 0.824 82 S CB 1.146 63.875 63.200 -0.786 0.000 1.126 82 S HN 2.711 nan 8.310 nan 0.000 0.464 83 G N 1.040 108.824 108.800 -1.693 0.000 2.392 83 G HA2 0.471 4.438 3.960 0.011 0.000 0.260 83 G HA3 0.471 4.438 3.960 0.011 0.000 0.260 83 G C -1.877 172.847 174.900 -0.293 0.000 1.226 83 G CA -0.135 44.572 45.100 -0.655 0.000 0.913 83 G HN 1.233 nan 8.290 nan 0.000 0.483 84 N N -1.362 117.493 118.700 0.259 0.000 2.619 84 N HA 0.761 5.508 4.740 0.011 0.000 0.294 84 N C -0.947 174.827 175.510 0.440 0.000 1.279 84 N CA -0.713 52.517 53.050 0.299 0.000 0.867 84 N CB 1.696 40.258 38.487 0.126 0.000 1.329 84 N HN 0.793 nan 8.380 nan 0.000 0.557 85 V N -0.437 119.526 119.914 0.082 0.000 2.841 85 V HA 0.613 4.740 4.120 0.011 0.000 0.310 85 V C -1.246 174.584 176.094 -0.440 0.000 1.090 85 V CA -0.631 61.676 62.300 0.011 0.000 0.930 85 V CB 1.090 32.959 31.823 0.077 0.000 1.014 85 V HN 0.617 nan 8.190 nan 0.000 0.425 86 F N 0.705 120.716 119.950 0.102 0.000 2.620 86 F HA 0.760 5.294 4.527 0.011 0.000 0.320 86 F C 0.430 176.253 175.800 0.038 0.000 1.069 86 F CA -0.663 57.389 58.000 0.087 0.000 0.953 86 F CB 2.473 41.597 39.000 0.207 0.000 1.322 86 F HN 0.556 nan 8.300 nan 0.000 0.479 87 T N -1.547 113.133 114.554 0.209 0.000 2.888 87 T HA 0.734 5.090 4.350 0.011 0.000 0.284 87 T C -1.268 173.523 174.700 0.152 0.000 1.017 87 T CA -0.486 61.679 62.100 0.108 0.000 1.022 87 T CB 2.292 71.181 68.868 0.035 0.000 1.013 87 T HN 0.558 nan 8.240 nan 0.000 0.465 88 D N -0.010 120.444 120.400 0.090 0.000 2.692 88 D HA 0.372 5.018 4.640 0.011 0.000 0.303 88 D C -0.993 175.327 176.300 0.032 0.000 1.278 88 D CA -0.393 53.660 54.000 0.087 0.000 0.852 88 D CB 2.178 43.042 40.800 0.108 0.000 1.375 88 D HN 0.760 nan 8.370 nan 0.000 0.453 89 S N -0.037 115.679 115.700 0.027 0.000 2.499 89 S HA 0.657 5.133 4.470 0.011 0.000 0.279 89 S C -0.444 174.109 174.600 -0.079 0.000 1.219 89 S CA -0.470 57.705 58.200 -0.042 0.000 1.062 89 S CB 1.039 64.233 63.200 -0.010 0.000 0.978 89 S HN 0.234 nan 8.310 nan 0.000 0.489 90 V N 3.538 123.394 119.914 -0.097 0.000 2.483 90 V HA 0.507 4.634 4.120 0.011 0.000 0.297 90 V C -0.176 175.872 176.094 -0.077 0.000 1.027 90 V CA -0.543 61.696 62.300 -0.102 0.000 0.855 90 V CB 1.855 33.624 31.823 -0.090 0.000 0.995 90 V HN 1.049 nan 8.190 nan 0.000 0.424 91 T N 4.403 118.875 114.554 -0.136 0.000 2.792 91 T HA 0.647 5.003 4.350 0.011 0.000 0.280 91 T C -0.539 174.037 174.700 -0.207 0.000 0.990 91 T CA -0.420 61.615 62.100 -0.109 0.000 0.960 91 T CB 1.633 70.463 68.868 -0.064 0.000 0.939 91 T HN 0.347 nan 8.240 nan 0.000 0.439 92 V N 2.414 122.185 119.914 -0.239 0.000 2.483 92 V HA 0.625 4.752 4.120 0.011 0.000 0.297 92 V C 0.956 177.005 176.094 -0.074 0.000 1.027 92 V CA -0.592 61.536 62.300 -0.287 0.000 0.855 92 V CB 1.293 32.653 31.823 -0.771 0.000 0.995 92 V HN 1.184 nan 8.190 nan 0.000 0.424 93 G N 3.621 112.431 108.800 0.016 0.000 2.379 93 G HA2 0.039 4.006 3.960 0.011 0.000 0.297 93 G HA3 0.039 4.006 3.960 0.011 0.000 0.297 93 G C 1.221 176.178 174.900 0.094 0.000 1.004 93 G CA 0.932 46.092 45.100 0.101 0.000 0.921 93 G HN 2.371 nan 8.290 nan 0.000 0.511 94 G N -3.326 105.503 108.800 0.049 0.000 2.179 94 G HA2 -0.062 3.904 3.960 0.011 0.000 0.260 94 G HA3 -0.062 3.904 3.960 0.011 0.000 0.260 94 G C 0.383 175.316 174.900 0.055 0.000 0.977 94 G CA 0.537 45.666 45.100 0.048 0.000 0.641 94 G HN 1.658 nan 8.290 nan 0.000 0.533 95 V N 1.724 121.680 119.914 0.071 0.000 2.370 95 V HA 0.614 4.740 4.120 0.011 0.000 0.279 95 V C 0.440 176.590 176.094 0.092 0.000 1.029 95 V CA 0.055 62.407 62.300 0.087 0.000 0.870 95 V CB 1.577 33.470 31.823 0.118 0.000 0.984 95 V HN 0.266 nan 8.190 nan 0.000 0.451 96 T N 4.581 119.138 114.554 0.005 0.000 2.771 96 T HA 0.651 5.008 4.350 0.011 0.000 0.281 96 T C 0.064 174.638 174.700 -0.209 0.000 0.982 96 T CA -0.276 61.765 62.100 -0.098 0.000 0.978 96 T CB 1.507 70.242 68.868 -0.221 0.000 0.930 96 T HN 0.845 nan 8.240 nan 0.000 0.447 97 A N 3.907 126.627 122.820 -0.166 0.000 2.249 97 A HA 0.539 4.865 4.320 0.011 0.000 0.314 97 A C -0.206 177.212 177.584 -0.276 0.000 1.290 97 A CA -0.712 51.202 52.037 -0.204 0.000 0.893 97 A CB 0.211 19.129 19.000 -0.138 0.000 1.165 97 A HN 0.889 nan 8.150 nan 0.000 0.530 98 H N 1.235 120.290 119.070 -0.025 0.000 2.502 98 H HA 0.405 4.968 4.556 0.011 0.000 0.327 98 H C 1.232 176.548 175.328 -0.020 0.000 1.099 98 H CA 0.792 56.833 56.048 -0.012 0.000 1.323 98 H CB 1.540 31.295 29.762 -0.013 0.000 1.450 98 H HN 1.237 nan 8.280 nan 0.000 0.502 99 G N 3.095 111.954 108.800 0.099 0.000 2.221 99 G HA2 -0.290 3.677 3.960 0.011 0.000 0.265 99 G HA3 -0.290 3.677 3.960 0.011 0.000 0.265 99 G C 0.320 175.227 174.900 0.011 0.000 1.041 99 G CA 0.436 45.566 45.100 0.050 0.000 0.807 99 G HN 0.643 nan 8.290 nan 0.000 0.502 100 Q N 0.396 120.195 119.800 -0.002 0.000 2.313 100 Q HA 0.655 5.002 4.340 0.011 0.000 0.266 100 Q C 0.562 176.551 176.000 -0.018 0.000 0.989 100 Q CA 0.467 56.260 55.803 -0.017 0.000 0.890 100 Q CB 0.886 29.623 28.738 -0.001 0.000 1.200 100 Q HN 1.266 nan 8.270 nan 0.000 0.396 101 A N 4.168 126.972 122.820 -0.027 0.000 2.451 101 A HA 0.466 4.792 4.320 0.011 0.000 0.266 101 A C -0.770 176.782 177.584 -0.053 0.000 1.119 101 A CA -0.465 51.555 52.037 -0.028 0.000 0.786 101 A CB 0.284 19.264 19.000 -0.033 0.000 1.061 101 A HN 0.575 nan 8.150 nan 0.000 0.503 102 V N 4.362 124.261 119.914 -0.025 0.000 2.409 102 V HA 0.240 4.366 4.120 0.011 0.000 0.291 102 V C -0.063 176.035 176.094 0.008 0.000 1.020 102 V CA -0.425 61.823 62.300 -0.087 0.000 0.848 102 V CB 1.387 33.081 31.823 -0.215 0.000 0.990 102 V HN 0.965 nan 8.190 nan 0.000 0.430 103 Q N 3.471 123.179 119.800 -0.153 0.000 2.377 103 Q HA 0.613 4.959 4.340 0.011 0.000 0.249 103 Q C 0.101 176.178 176.000 0.127 0.000 1.005 103 Q CA -0.274 55.340 55.803 -0.316 0.000 0.912 103 Q CB 1.596 29.562 28.738 -1.287 0.000 1.223 103 Q HN 0.884 nan 8.270 nan 0.000 0.459 104 A N 2.231 125.372 122.820 0.535 0.000 2.362 104 A HA 0.584 4.911 4.320 0.011 0.000 0.276 104 A C 0.075 178.062 177.584 0.670 0.000 1.153 104 A CA -0.411 51.975 52.037 0.583 0.000 0.813 104 A CB 0.443 19.797 19.000 0.591 0.000 1.081 104 A HN 0.766 nan 8.150 nan 0.000 0.507 105 A N 2.201 125.345 122.820 0.540 0.000 2.440 105 A HA 0.435 4.761 4.320 0.011 0.000 0.251 105 A C 0.681 178.311 177.584 0.075 0.000 1.089 105 A CA -0.081 52.141 52.037 0.308 0.000 0.779 105 A CB 0.277 19.316 19.000 0.066 0.000 1.022 105 A HN 0.949 nan 8.150 nan 0.000 0.492 106 Q N -0.208 119.537 119.800 -0.092 0.000 2.391 106 Q HA 0.107 4.454 4.340 0.011 0.000 0.243 106 Q C -0.410 175.498 176.000 -0.153 0.000 0.874 106 Q CA 0.492 56.239 55.803 -0.094 0.000 0.950 106 Q CB 0.538 29.215 28.738 -0.102 0.000 1.103 106 Q HN 0.865 nan 8.270 nan 0.000 0.544 107 Q N 0.833 120.485 119.800 -0.248 0.000 2.345 107 Q HA 0.527 4.874 4.340 0.011 0.000 0.275 107 Q C -0.953 174.880 176.000 -0.279 0.000 1.063 107 Q CA -0.515 55.155 55.803 -0.222 0.000 0.819 107 Q CB 2.922 31.532 28.738 -0.213 0.000 1.356 107 Q HN 0.186 nan 8.270 nan 0.000 0.418 108 I N -1.764 118.702 120.570 -0.173 0.000 2.722 108 I HA 0.604 4.781 4.170 0.011 0.000 0.295 108 I C 0.080 176.242 176.117 0.075 0.000 1.161 108 I CA -0.938 60.304 61.300 -0.097 0.000 1.032 108 I CB 2.251 40.163 38.000 -0.146 0.000 1.244 108 I HN 0.604 nan 8.210 nan 0.000 0.421 109 S N 3.597 119.426 115.700 0.215 0.000 2.624 109 S HA 0.550 5.026 4.470 0.011 0.000 0.263 109 S C 1.357 176.045 174.600 0.147 0.000 1.287 109 S CA -0.070 58.217 58.200 0.146 0.000 0.990 109 S CB 1.631 64.909 63.200 0.130 0.000 0.950 109 S HN 1.042 nan 8.310 nan 0.000 0.561 110 A N 0.869 123.738 122.820 0.081 0.000 1.986 110 A HA -0.201 4.125 4.320 0.011 0.000 0.220 110 A C 2.231 179.853 177.584 0.063 0.000 1.171 110 A CA 2.102 54.185 52.037 0.076 0.000 0.640 110 A CB -1.265 17.760 19.000 0.042 0.000 0.811 110 A HN 0.904 nan 8.150 nan 0.000 0.451 111 Q N -1.159 118.621 119.800 -0.033 0.000 2.096 111 Q HA -0.140 4.207 4.340 0.011 0.000 0.204 111 Q C 1.711 177.659 176.000 -0.087 0.000 0.982 111 Q CA 1.991 57.707 55.803 -0.146 0.000 0.850 111 Q CB -0.417 28.124 28.738 -0.328 0.000 0.901 111 Q HN 0.803 nan 8.270 nan 0.000 0.422 112 F N 0.467 120.556 119.950 0.231 0.000 2.234 112 F HA -0.115 4.419 4.527 0.011 0.000 0.296 112 F C 2.273 178.318 175.800 0.408 0.000 1.089 112 F CA 0.684 58.902 58.000 0.362 0.000 1.343 112 F CB -0.025 39.231 39.000 0.428 0.000 1.040 112 F HN 0.059 nan 8.300 nan 0.000 0.498 113 Q N 0.195 120.261 119.800 0.442 0.000 2.170 113 Q HA -0.233 4.113 4.340 0.011 0.000 0.203 113 Q C 1.852 178.044 176.000 0.320 0.000 0.976 113 Q CA 1.435 57.464 55.803 0.375 0.000 0.858 113 Q CB -0.357 28.525 28.738 0.239 0.000 0.907 113 Q HN 0.553 nan 8.270 nan 0.000 0.433 114 Q N 0.349 120.289 119.800 0.232 0.000 2.389 114 Q HA -0.033 4.314 4.340 0.011 0.000 0.204 114 Q C 0.057 176.158 176.000 0.168 0.000 0.944 114 Q CA 0.201 56.103 55.803 0.165 0.000 0.908 114 Q CB 0.341 29.137 28.738 0.097 0.000 1.002 114 Q HN 0.140 nan 8.270 nan 0.000 0.493 115 D N 0.906 121.445 120.400 0.232 0.000 2.422 115 D HA -0.008 4.638 4.640 0.011 0.000 0.227 115 D C 0.468 176.883 176.300 0.191 0.000 1.190 115 D CA 0.058 54.176 54.000 0.197 0.000 0.905 115 D CB 0.905 41.843 40.800 0.230 0.000 1.034 115 D HN 0.135 nan 8.370 nan 0.000 0.507 116 T N 0.272 114.842 114.554 0.027 0.000 3.169 116 T HA 0.040 4.397 4.350 0.011 0.000 0.250 116 T C 1.098 175.665 174.700 -0.222 0.000 1.111 116 T CA -0.196 61.759 62.100 -0.242 0.000 1.010 116 T CB -0.014 68.688 68.868 -0.277 0.000 0.984 116 T HN 0.164 nan 8.240 nan 0.000 0.537 117 N N 2.473 121.131 118.700 -0.069 0.000 2.409 117 N HA 0.031 4.778 4.740 0.011 0.000 0.179 117 N C 0.377 175.854 175.510 -0.054 0.000 1.032 117 N CA 0.575 53.586 53.050 -0.064 0.000 0.898 117 N CB -0.063 38.410 38.487 -0.024 0.000 0.971 117 N HN 0.803 nan 8.380 nan 0.000 0.441 118 N N -0.782 117.914 118.700 -0.007 0.000 2.405 118 N HA 0.227 4.974 4.740 0.011 0.000 0.285 118 N C -1.088 174.396 175.510 -0.044 0.000 1.262 118 N CA -0.634 52.408 53.050 -0.013 0.000 0.773 118 N CB 1.256 39.753 38.487 0.017 0.000 1.490 118 N HN -0.301 nan 8.380 nan 0.000 0.486 119 D N -0.744 119.601 120.400 -0.092 0.000 2.462 119 D HA 0.353 5.000 4.640 0.011 0.000 0.221 119 D C 0.285 176.562 176.300 -0.039 0.000 1.173 119 D CA 0.211 54.128 54.000 -0.139 0.000 0.831 119 D CB 0.382 41.154 40.800 -0.047 0.000 1.001 119 D HN 0.841 nan 8.370 nan 0.000 0.499 120 G N 0.145 108.800 108.800 -0.242 0.000 2.334 120 G HA2 0.150 4.117 3.960 0.011 0.000 0.315 120 G HA3 0.150 4.117 3.960 0.011 0.000 0.315 120 G C -2.022 172.427 174.900 -0.751 0.000 1.284 120 G CA -1.013 43.537 45.100 -0.917 0.000 0.985 120 G HN 0.036 nan 8.290 nan 0.000 0.504 121 L N -0.429 120.164 121.223 -1.051 0.000 2.354 121 L HA 0.848 5.195 4.340 0.011 0.000 0.269 121 L C -0.258 176.364 176.870 -0.414 0.000 1.005 121 L CA -0.746 53.769 54.840 -0.541 0.000 0.819 121 L CB 1.936 43.713 42.059 -0.470 0.000 1.311 121 L HN 0.736 nan 8.230 nan 0.000 0.423 122 L N 1.699 122.738 121.223 -0.307 0.000 2.318 122 L HA 0.745 5.091 4.340 0.011 0.000 0.277 122 L C 0.154 176.827 176.870 -0.329 0.000 1.008 122 L CA -0.246 54.331 54.840 -0.439 0.000 0.846 122 L CB 1.117 42.673 42.059 -0.838 0.000 1.220 122 L HN 0.676 nan 8.230 nan 0.000 0.423 123 G N 4.558 113.253 108.800 -0.175 0.000 2.390 123 G HA2 0.443 4.410 3.960 0.011 0.000 0.270 123 G HA3 0.443 4.410 3.960 0.011 0.000 0.270 123 G C 0.035 174.883 174.900 -0.088 0.000 1.211 123 G CA -0.409 44.666 45.100 -0.042 0.000 0.842 123 G HN 0.714 nan 8.290 nan 0.000 0.519 124 L N 1.598 122.794 121.223 -0.046 0.000 3.229 124 L HA 0.332 4.679 4.340 0.011 0.000 0.286 124 L C 1.443 178.451 176.870 0.231 0.000 1.239 124 L CA -0.297 54.506 54.840 -0.062 0.000 1.035 124 L CB 0.221 42.006 42.059 -0.457 0.000 1.408 124 L HN 0.609 nan 8.230 nan 0.000 0.593 125 A N -0.234 122.742 122.820 0.260 0.000 2.250 125 A HA 0.561 4.888 4.320 0.011 0.000 0.283 125 A C -0.344 177.276 177.584 0.060 0.000 1.206 125 A CA -0.264 51.955 52.037 0.304 0.000 0.840 125 A CB 0.114 19.327 19.000 0.356 0.000 1.220 125 A HN 0.066 nan 8.150 nan 0.000 0.505 126 F N 0.005 119.978 119.950 0.038 0.000 2.459 126 F HA 0.151 4.685 4.527 0.011 0.000 0.346 126 F C 1.836 177.649 175.800 0.022 0.000 1.128 126 F CA 0.799 58.792 58.000 -0.011 0.000 1.268 126 F CB 0.743 39.644 39.000 -0.166 0.000 1.161 126 F HN 0.486 nan 8.300 nan 0.000 0.583 127 S N 0.309 116.128 115.700 0.197 0.000 2.469 127 S HA -0.190 4.286 4.470 0.011 0.000 0.238 127 S C 2.181 176.832 174.600 0.086 0.000 0.998 127 S CA 1.153 59.424 58.200 0.118 0.000 0.957 127 S CB -0.477 62.780 63.200 0.094 0.000 0.764 127 S HN 0.779 nan 8.310 nan 0.000 0.514 128 S N 2.393 118.144 115.700 0.085 0.000 2.440 128 S HA -0.117 4.360 4.470 0.011 0.000 0.238 128 S C 1.508 176.109 174.600 0.001 0.000 1.010 128 S CA 1.168 59.382 58.200 0.023 0.000 0.972 128 S CB -0.878 62.308 63.200 -0.024 0.000 0.774 128 S HN 0.808 nan 8.310 nan 0.000 0.501 129 I N -0.879 119.695 120.570 0.007 0.000 3.904 129 I HA 0.311 4.488 4.170 0.011 0.000 0.333 129 I C 0.300 176.440 176.117 0.038 0.000 1.361 129 I CA -0.712 60.583 61.300 -0.009 0.000 1.116 129 I CB -0.349 37.602 38.000 -0.083 0.000 1.028 129 I HN 0.086 nan 8.210 nan 0.000 0.398 130 N N 2.752 121.484 118.700 0.053 0.000 2.458 130 N HA -0.068 4.679 4.740 0.011 0.000 0.258 130 N C 1.121 176.673 175.510 0.070 0.000 1.219 130 N CA 1.034 54.124 53.050 0.066 0.000 0.902 130 N CB 1.137 39.660 38.487 0.059 0.000 1.076 130 N HN 0.412 nan 8.380 nan 0.000 0.455 131 T N -0.037 114.574 114.554 0.095 0.000 3.129 131 T HA 0.063 4.420 4.350 0.011 0.000 0.251 131 T C 0.851 175.635 174.700 0.141 0.000 1.117 131 T CA -0.255 61.911 62.100 0.111 0.000 1.034 131 T CB -0.188 68.765 68.868 0.141 0.000 0.968 131 T HN 0.175 nan 8.240 nan 0.000 0.526 132 V N 2.773 122.776 119.914 0.149 0.000 2.673 132 V HA 0.169 4.296 4.120 0.011 0.000 0.303 132 V C 0.177 176.335 176.094 0.107 0.000 1.046 132 V CA 0.162 62.572 62.300 0.184 0.000 1.126 132 V CB 0.550 32.493 31.823 0.199 0.000 0.934 132 V HN 0.563 nan 8.190 nan 0.000 0.487 133 Q N 6.471 126.307 119.800 0.059 0.000 2.394 133 Q HA 0.366 4.713 4.340 0.011 0.000 0.273 133 Q C -1.990 173.795 176.000 -0.358 0.000 1.089 133 Q CA -1.816 53.932 55.803 -0.092 0.000 0.812 133 Q CB 2.472 31.165 28.738 -0.075 0.000 1.353 133 Q HN 0.396 nan 8.270 nan 0.000 0.438 134 P HA -0.083 nan 4.420 nan 0.000 0.231 134 P C -0.376 176.814 177.300 -0.183 0.000 1.168 134 P CA 0.909 63.813 63.100 -0.327 0.000 0.779 134 P CB 0.785 32.282 31.700 -0.338 0.000 0.844 135 Q N 0.382 120.100 119.800 -0.137 0.000 2.325 135 Q HA 0.341 4.688 4.340 0.011 0.000 0.270 135 Q C 0.088 176.175 176.000 0.145 0.000 1.020 135 Q CA -0.640 55.205 55.803 0.070 0.000 0.785 135 Q CB 2.045 30.877 28.738 0.158 0.000 1.259 135 Q HN 0.026 nan 8.270 nan 0.000 0.452 136 S N 2.522 118.274 115.700 0.086 0.000 2.584 136 S HA 0.201 4.677 4.470 0.011 0.000 0.270 136 S C 0.006 174.660 174.600 0.089 0.000 1.346 136 S CA -0.509 57.744 58.200 0.088 0.000 1.018 136 S CB 0.979 64.213 63.200 0.056 0.000 0.899 136 S HN 0.469 nan 8.310 nan 0.000 0.542 137 Q N 0.681 120.525 119.800 0.074 0.000 2.378 137 Q HA 0.483 4.830 4.340 0.011 0.000 0.276 137 Q C -0.156 175.863 176.000 0.031 0.000 1.083 137 Q CA -0.704 55.126 55.803 0.045 0.000 0.856 137 Q CB 1.607 30.361 28.738 0.028 0.000 1.383 137 Q HN 0.944 nan 8.270 nan 0.000 0.458 138 T N -1.922 112.640 114.554 0.013 0.000 2.909 138 T HA 0.395 4.751 4.350 0.011 0.000 0.289 138 T C 0.574 175.278 174.700 0.005 0.000 1.005 138 T CA -0.618 61.488 62.100 0.010 0.000 1.084 138 T CB 0.731 69.589 68.868 -0.016 0.000 0.975 138 T HN 0.626 nan 8.240 nan 0.000 0.509 139 T N 0.628 115.200 114.554 0.031 0.000 2.748 139 T HA 0.181 4.538 4.350 0.011 0.000 0.304 139 T C 0.881 175.598 174.700 0.028 0.000 1.041 139 T CA -0.657 61.470 62.100 0.044 0.000 1.033 139 T CB 0.120 69.047 68.868 0.098 0.000 0.995 139 T HN 0.580 nan 8.240 nan 0.000 0.536 140 F N 0.914 120.791 119.950 -0.121 0.000 2.126 140 F HA -0.053 4.481 4.527 0.012 0.000 0.299 140 F C 1.826 177.576 175.800 -0.083 0.000 1.096 140 F CA 1.376 59.278 58.000 -0.163 0.000 1.255 140 F CB -0.569 38.253 39.000 -0.296 0.000 0.997 140 F HN 0.692 nan 8.300 nan 0.000 0.479 141 F N 1.097 120.952 119.950 -0.158 0.000 2.134 141 F HA -0.208 4.326 4.527 0.012 0.000 0.299 141 F C 2.205 177.935 175.800 -0.115 0.000 1.097 141 F CA 1.946 59.864 58.000 -0.137 0.000 1.264 141 F CB -0.490 38.559 39.000 0.081 0.000 1.001 141 F HN -0.091 nan 8.300 nan 0.000 0.479 142 D N -0.304 119.989 120.400 -0.179 0.000 2.144 142 D HA -0.135 4.512 4.640 0.011 0.000 0.200 142 D C 2.261 178.399 176.300 -0.270 0.000 0.978 142 D CA 1.751 55.607 54.000 -0.239 0.000 0.833 142 D CB -0.473 40.308 40.800 -0.032 0.000 0.961 142 D HN 0.295 nan 8.370 nan 0.000 0.470 143 T N 0.281 114.678 114.554 -0.263 0.000 2.788 143 T HA -0.102 4.254 4.350 0.011 0.000 0.268 143 T C 2.021 176.530 174.700 -0.319 0.000 1.044 143 T CA 1.468 63.417 62.100 -0.252 0.000 1.139 143 T CB -0.017 68.713 68.868 -0.230 0.000 0.867 143 T HN 0.186 nan 8.240 nan 0.000 0.454 144 V N 0.598 120.221 119.914 -0.484 0.000 3.660 144 V HA 0.248 4.375 4.120 0.011 0.000 0.276 144 V C 2.136 178.031 176.094 -0.333 0.000 1.317 144 V CA 0.496 62.547 62.300 -0.416 0.000 1.097 144 V CB -0.432 31.025 31.823 -0.609 0.000 0.863 144 V HN 0.476 nan 8.190 nan 0.000 0.438 145 K N 2.900 123.025 120.400 -0.459 0.000 2.113 145 K HA -0.235 4.091 4.320 0.011 0.000 0.208 145 K C 2.107 178.599 176.600 -0.181 0.000 1.047 145 K CA 2.454 58.486 56.287 -0.426 0.000 0.928 145 K CB -0.894 31.140 32.500 -0.777 0.000 0.716 145 K HN 0.657 nan 8.250 nan 0.000 0.446 146 S N 0.655 116.264 115.700 -0.152 0.000 2.447 146 S HA -0.118 4.358 4.470 0.011 0.000 0.233 146 S C 2.008 176.582 174.600 -0.045 0.000 1.006 146 S CA 1.091 59.247 58.200 -0.073 0.000 0.957 146 S CB -0.354 62.807 63.200 -0.064 0.000 0.773 146 S HN 0.564 nan 8.310 nan 0.000 0.507 147 S N 0.589 116.255 115.700 -0.057 0.000 2.524 147 S HA 0.352 4.828 4.470 0.011 0.000 0.216 147 S C 0.583 175.191 174.600 0.014 0.000 0.987 147 S CA -0.636 57.551 58.200 -0.022 0.000 0.909 147 S CB -0.584 62.598 63.200 -0.030 0.000 0.781 147 S HN 0.492 nan 8.310 nan 0.000 0.521 148 L N 1.125 122.365 121.223 0.029 0.000 2.453 148 L HA 0.441 4.787 4.340 0.011 0.000 0.261 148 L C 1.896 178.830 176.870 0.108 0.000 1.179 148 L CA -0.200 54.703 54.840 0.105 0.000 0.813 148 L CB 0.311 42.475 42.059 0.175 0.000 1.110 148 L HN 0.244 nan 8.230 nan 0.000 0.466 149 A N 1.987 124.888 122.820 0.136 0.000 1.908 149 A HA -0.123 4.204 4.320 0.011 0.000 0.218 149 A C 0.853 178.515 177.584 0.129 0.000 1.181 149 A CA 1.407 53.516 52.037 0.120 0.000 0.627 149 A CB -0.164 18.914 19.000 0.130 0.000 0.818 149 A HN 0.806 nan 8.150 nan 0.000 0.445 150 Q N -1.252 118.652 119.800 0.173 0.000 2.331 150 Q HA 0.344 4.691 4.340 0.011 0.000 0.272 150 Q C -2.822 173.309 176.000 0.217 0.000 1.062 150 Q CA -2.209 53.696 55.803 0.169 0.000 0.806 150 Q CB 2.881 31.720 28.738 0.168 0.000 1.312 150 Q HN 0.107 nan 8.270 nan 0.000 0.431 151 P HA 0.104 nan 4.420 nan 0.000 0.225 151 P C -1.367 176.235 177.300 0.502 0.000 1.813 151 P CA 0.010 63.273 63.100 0.273 0.000 1.013 151 P CB -0.327 31.470 31.700 0.162 0.000 1.961 152 L N -0.186 121.361 121.223 0.539 0.000 2.720 152 L HA 0.827 5.174 4.340 0.011 0.000 0.261 152 L C -1.007 176.015 176.870 0.253 0.000 1.046 152 L CA -1.551 53.476 54.840 0.312 0.000 0.886 152 L CB 1.096 43.212 42.059 0.095 0.000 1.493 152 L HN -0.018 nan 8.230 nan 0.000 0.407 153 F N -1.039 118.769 119.950 -0.238 0.000 2.613 153 F HA 1.067 5.601 4.527 0.010 0.000 0.314 153 F C -0.501 175.053 175.800 -0.410 0.000 1.075 153 F CA -0.776 56.942 58.000 -0.469 0.000 0.945 153 F CB 1.525 39.975 39.000 -0.916 0.000 1.310 153 F HN 0.901 nan 8.300 nan 0.000 0.467 154 A N 1.375 124.017 122.820 -0.297 0.000 2.515 154 A HA 0.855 5.182 4.320 0.011 0.000 0.296 154 A C -1.954 175.385 177.584 -0.408 0.000 1.094 154 A CA -0.829 50.910 52.037 -0.496 0.000 0.718 154 A CB 1.881 20.482 19.000 -0.664 0.000 1.307 154 A HN 1.584 nan 8.150 nan 0.000 0.408 155 V N 0.031 119.601 119.914 -0.574 0.000 2.888 155 V HA 0.842 4.969 4.120 0.011 0.000 0.309 155 V C -0.826 175.004 176.094 -0.440 0.000 1.114 155 V CA 0.162 62.154 62.300 -0.513 0.000 0.940 155 V CB 1.957 33.514 31.823 -0.443 0.000 1.021 155 V HN 2.041 nan 8.190 nan 0.000 0.426 156 A N 7.199 129.835 122.820 -0.306 0.000 2.410 156 A HA 0.778 5.105 4.320 0.011 0.000 0.289 156 A C -1.173 176.273 177.584 -0.229 0.000 1.200 156 A CA -0.462 51.504 52.037 -0.118 0.000 0.751 156 A CB 0.650 19.701 19.000 0.086 0.000 1.161 156 A HN 0.827 nan 8.150 nan 0.000 0.459 157 L N 2.360 123.427 121.223 -0.261 0.000 2.309 157 L HA 0.525 4.871 4.340 0.011 0.000 0.282 157 L C 0.136 176.947 176.870 -0.099 0.000 1.036 157 L CA -0.409 54.205 54.840 -0.377 0.000 0.806 157 L CB 1.742 43.385 42.059 -0.694 0.000 1.220 157 L HN 0.679 nan 8.230 nan 0.000 0.429 158 K N 0.289 120.737 120.400 0.079 0.000 2.352 158 K HA 0.402 4.729 4.320 0.011 0.000 0.240 158 K C -1.060 175.715 176.600 0.291 0.000 1.017 158 K CA -1.115 55.266 56.287 0.157 0.000 0.851 158 K CB 1.872 34.435 32.500 0.105 0.000 1.261 158 K HN 0.377 nan 8.250 nan 0.000 0.451 159 H N 2.323 121.468 119.070 0.125 0.000 2.723 159 H HA 0.034 4.593 4.556 0.004 0.000 0.294 159 H C -0.441 174.923 175.328 0.060 0.000 1.079 159 H CA 0.513 56.624 56.048 0.105 0.000 1.411 159 H CB 0.316 30.123 29.762 0.076 0.000 1.439 159 H HN 0.373 nan 8.280 nan 0.000 0.474 160 Q N 2.849 122.459 119.800 -0.317 0.000 2.416 160 Q HA -0.273 4.074 4.340 0.011 0.000 0.319 160 Q C -0.869 175.038 176.000 -0.155 0.000 1.318 160 Q CA 1.193 56.810 55.803 -0.311 0.000 0.915 160 Q CB -1.433 26.995 28.738 -0.516 0.000 1.184 160 Q HN 0.875 nan 8.270 nan 0.000 0.444 161 Q N -1.204 118.565 119.800 -0.051 0.000 2.435 161 Q HA 0.540 4.887 4.340 0.011 0.000 0.282 161 Q C -2.720 173.300 176.000 0.032 0.000 1.020 161 Q CA -2.004 53.791 55.803 -0.014 0.000 0.820 161 Q CB 1.982 30.722 28.738 0.003 0.000 1.436 161 Q HN -0.096 nan 8.270 nan 0.000 0.395 162 P HA 0.230 nan 4.420 nan 0.000 0.271 162 P C -0.565 176.759 177.300 0.040 0.000 1.218 162 P CA 0.069 63.190 63.100 0.035 0.000 0.780 162 P CB 0.763 32.472 31.700 0.015 0.000 0.901 163 G N 0.349 109.173 108.800 0.040 0.000 3.211 163 G HA2 0.719 4.685 3.960 0.011 0.000 0.262 163 G HA3 0.719 4.685 3.960 0.011 0.000 0.262 163 G C -1.037 173.842 174.900 -0.035 0.000 1.352 163 G CA -0.686 44.408 45.100 -0.010 0.000 1.004 163 G HN 0.517 nan 8.290 nan 0.000 0.559 164 V N -3.553 116.299 119.914 -0.104 0.000 3.159 164 V HA 0.754 4.881 4.120 0.011 0.000 0.308 164 V C -1.799 174.135 176.094 -0.267 0.000 1.190 164 V CA -1.374 60.886 62.300 -0.066 0.000 1.037 164 V CB 1.680 33.524 31.823 0.035 0.000 1.060 164 V HN 0.674 nan 8.190 nan 0.000 0.437 165 Y N 0.620 120.921 120.300 0.001 0.000 2.345 165 Y HA 0.583 5.140 4.550 0.012 0.000 0.331 165 Y C -0.233 175.656 175.900 -0.018 0.000 0.959 165 Y CA -0.430 57.640 58.100 -0.050 0.000 1.204 165 Y CB 1.508 40.004 38.460 0.059 0.000 1.135 165 Y HN 0.684 nan 8.280 nan 0.000 0.477 166 D N 4.225 124.604 120.400 -0.035 0.000 2.274 166 D HA 0.221 4.868 4.640 0.011 0.000 0.239 166 D C -0.961 175.298 176.300 -0.067 0.000 1.104 166 D CA -0.023 53.965 54.000 -0.020 0.000 0.840 166 D CB 1.074 41.617 40.800 -0.429 0.000 1.100 166 D HN 0.289 nan 8.370 nan 0.000 0.477 167 F N 0.267 120.452 119.950 0.391 0.000 2.427 167 F HA 0.395 4.929 4.527 0.011 0.000 0.346 167 F C 1.480 177.564 175.800 0.473 0.000 1.120 167 F CA -0.214 58.039 58.000 0.421 0.000 1.033 167 F CB 1.990 41.234 39.000 0.408 0.000 1.126 167 F HN 0.559 nan 8.300 nan 0.000 0.462 168 G N 3.129 112.254 108.800 0.541 0.000 2.159 168 G HA2 -0.287 3.680 3.960 0.011 0.000 0.256 168 G HA3 -0.287 3.680 3.960 0.011 0.000 0.256 168 G C -0.377 174.815 174.900 0.488 0.000 0.977 168 G CA 0.347 45.728 45.100 0.468 0.000 0.652 168 G HN 0.998 nan 8.290 nan 0.000 0.531 169 F N -1.670 118.393 119.950 0.189 0.000 2.741 169 F HA 0.784 5.318 4.527 0.011 0.000 0.311 169 F C -1.155 174.743 175.800 0.164 0.000 1.149 169 F CA -2.587 55.505 58.000 0.154 0.000 0.930 169 F CB 0.784 39.867 39.000 0.139 0.000 1.312 169 F HN 0.043 nan 8.300 nan 0.000 0.450 170 I N 2.162 122.690 120.570 -0.070 0.000 2.404 170 I HA 0.284 4.461 4.170 0.011 0.000 0.293 170 I C -1.086 174.984 176.117 -0.077 0.000 0.992 170 I CA -0.561 60.695 61.300 -0.072 0.000 1.149 170 I CB 1.540 39.626 38.000 0.142 0.000 1.315 170 I HN 0.566 nan 8.210 nan 0.000 0.446 171 D N 4.237 124.545 120.400 -0.153 0.000 2.428 171 D HA 0.187 4.833 4.640 0.011 0.000 0.221 171 D C 0.692 176.838 176.300 -0.256 0.000 1.123 171 D CA -0.047 53.895 54.000 -0.097 0.000 0.869 171 D CB 1.327 42.084 40.800 -0.072 0.000 1.032 171 D HN 0.371 nan 8.370 nan 0.000 0.506 172 S N 1.466 117.030 115.700 -0.225 0.000 2.474 172 S HA -0.141 4.336 4.470 0.011 0.000 0.235 172 S C 1.871 176.020 174.600 -0.753 0.000 0.997 172 S CA 0.978 58.811 58.200 -0.612 0.000 0.949 172 S CB -0.035 62.969 63.200 -0.327 0.000 0.766 172 S HN 0.654 nan 8.310 nan 0.000 0.517 173 S N 1.070 116.517 115.700 -0.422 0.000 2.522 173 S HA 0.108 4.585 4.470 0.011 0.000 0.227 173 S C 1.399 175.786 174.600 -0.355 0.000 0.986 173 S CA 0.306 58.312 58.200 -0.325 0.000 0.929 173 S CB -0.104 62.993 63.200 -0.171 0.000 0.769 173 S HN 0.242 nan 8.310 nan 0.000 0.529 174 K N 0.780 120.891 120.400 -0.481 0.000 2.444 174 K HA 0.176 4.503 4.320 0.011 0.000 0.193 174 K C -0.191 176.237 176.600 -0.287 0.000 1.024 174 K CA 0.203 56.253 56.287 -0.396 0.000 1.077 174 K CB -0.134 32.043 32.500 -0.538 0.000 0.833 174 K HN 0.814 nan 8.250 nan 0.000 0.517 175 Y N -2.794 117.285 120.300 -0.369 0.000 2.615 175 Y HA 0.473 5.029 4.550 0.010 0.000 0.341 175 Y C -0.476 175.337 175.900 -0.146 0.000 1.089 175 Y CA -1.356 56.608 58.100 -0.226 0.000 1.049 175 Y CB 0.668 38.994 38.460 -0.223 0.000 1.296 175 Y HN -0.326 nan 8.280 nan 0.000 0.470 176 T N 2.237 116.846 114.554 0.092 0.000 2.837 176 T HA 0.585 4.942 4.350 0.011 0.000 0.285 176 T C 0.550 175.330 174.700 0.135 0.000 0.984 176 T CA 0.490 62.613 62.100 0.037 0.000 1.049 176 T CB 0.791 69.685 68.868 0.043 0.000 0.947 176 T HN 1.481 nan 8.240 nan 0.000 0.472 177 G N 3.302 112.142 108.800 0.066 0.000 2.539 177 G HA2 -0.189 3.778 3.960 0.011 0.000 0.256 177 G HA3 -0.189 3.778 3.960 0.011 0.000 0.256 177 G C -0.194 174.807 174.900 0.168 0.000 1.233 177 G CA -0.231 44.921 45.100 0.087 0.000 0.936 177 G HN 0.904 nan 8.290 nan 0.000 0.571 178 S N -0.496 115.272 115.700 0.113 0.000 2.621 178 S HA 0.723 5.199 4.470 0.011 0.000 0.302 178 S C 0.347 174.898 174.600 -0.082 0.000 1.093 178 S CA -0.672 57.592 58.200 0.107 0.000 1.017 178 S CB 1.668 64.900 63.200 0.054 0.000 1.077 178 S HN 0.673 nan 8.310 nan 0.000 0.517 179 L N 1.703 122.814 121.223 -0.186 0.000 2.417 179 L HA 0.344 4.691 4.340 0.011 0.000 0.268 179 L C 0.219 176.866 176.870 -0.372 0.000 1.158 179 L CA -0.020 54.526 54.840 -0.489 0.000 0.819 179 L CB 0.685 42.381 42.059 -0.605 0.000 1.112 179 L HN 0.565 nan 8.230 nan 0.000 0.458 180 T N 1.360 115.598 114.554 -0.527 0.000 2.779 180 T HA 0.475 4.831 4.350 0.011 0.000 0.280 180 T C -0.843 173.660 174.700 -0.328 0.000 0.987 180 T CA -0.343 61.578 62.100 -0.298 0.000 0.966 180 T CB 0.660 69.373 68.868 -0.259 0.000 0.933 180 T HN 0.137 nan 8.240 nan 0.000 0.442 181 Y N 1.019 121.261 120.300 -0.097 0.000 2.457 181 Y HA 0.654 5.211 4.550 0.012 0.000 0.333 181 Y C 0.901 176.793 175.900 -0.013 0.000 1.119 181 Y CA -0.570 57.477 58.100 -0.088 0.000 1.143 181 Y CB 2.120 40.523 38.460 -0.094 0.000 1.230 181 Y HN 0.505 nan 8.280 nan 0.000 0.469 182 T N 0.713 115.364 114.554 0.161 0.000 2.900 182 T HA 0.589 4.945 4.350 0.011 0.000 0.303 182 T C -0.271 174.519 174.700 0.151 0.000 1.142 182 T CA -0.625 61.563 62.100 0.147 0.000 1.007 182 T CB 0.860 69.822 68.868 0.156 0.000 1.156 182 T HN 0.911 nan 8.240 nan 0.000 0.490 183 G N 1.571 110.455 108.800 0.139 0.000 2.483 183 G HA2 0.515 4.482 3.960 0.011 0.000 0.248 183 G HA3 0.515 4.482 3.960 0.011 0.000 0.248 183 G C -0.618 174.386 174.900 0.173 0.000 1.248 183 G CA -0.225 44.953 45.100 0.131 0.000 0.838 183 G HN 0.709 nan 8.290 nan 0.000 0.566 184 V N 1.894 121.906 119.914 0.162 0.000 2.483 184 V HA 0.278 4.405 4.120 0.011 0.000 0.295 184 V C -0.584 175.543 176.094 0.056 0.000 1.035 184 V CA -0.698 61.715 62.300 0.187 0.000 0.896 184 V CB 1.891 33.882 31.823 0.279 0.000 0.986 184 V HN 0.800 nan 8.190 nan 0.000 0.447 185 D N 3.442 123.870 120.400 0.046 0.000 2.373 185 D HA 0.208 4.854 4.640 0.011 0.000 0.227 185 D C 0.433 176.644 176.300 -0.148 0.000 1.091 185 D CA -0.488 53.483 54.000 -0.048 0.000 0.840 185 D CB 0.905 41.703 40.800 -0.004 0.000 1.060 185 D HN 0.592 nan 8.370 nan 0.000 0.502 186 N N 1.734 120.223 118.700 -0.352 0.000 2.251 186 N HA -0.072 4.675 4.740 0.011 0.000 0.217 186 N C 1.024 176.275 175.510 -0.432 0.000 1.124 186 N CA -0.083 52.587 53.050 -0.635 0.000 0.843 186 N CB 0.015 37.557 38.487 -1.576 0.000 1.024 186 N HN 0.220 nan 8.380 nan 0.000 0.501 187 S N -0.003 115.542 115.700 -0.258 0.000 2.400 187 S HA -0.150 4.327 4.470 0.011 0.000 0.232 187 S C 1.345 175.835 174.600 -0.184 0.000 1.025 187 S CA 0.835 58.922 58.200 -0.188 0.000 0.993 187 S CB -0.230 62.898 63.200 -0.120 0.000 0.808 187 S HN 0.208 nan 8.310 nan 0.000 0.478 188 Q N 0.452 120.134 119.800 -0.197 0.000 2.204 188 Q HA 0.309 4.655 4.340 0.011 0.000 0.209 188 Q C 1.210 176.888 176.000 -0.538 0.000 0.861 188 Q CA 0.513 56.157 55.803 -0.265 0.000 0.971 188 Q CB 0.335 28.988 28.738 -0.143 0.000 1.095 188 Q HN 0.803 nan 8.270 nan 0.000 0.486 189 G N 0.746 109.307 108.800 -0.397 0.000 2.148 189 G HA2 -0.276 3.690 3.960 0.011 0.000 0.254 189 G HA3 -0.276 3.690 3.960 0.011 0.000 0.254 189 G C -0.122 174.706 174.900 -0.120 0.000 0.981 189 G CA 0.192 45.122 45.100 -0.282 0.000 0.670 189 G HN 0.255 nan 8.290 nan 0.000 0.528 190 F N -1.615 118.427 119.950 0.154 0.000 2.509 190 F HA 0.742 5.276 4.527 0.012 0.000 0.334 190 F C 0.363 176.353 175.800 0.316 0.000 1.060 190 F CA -1.985 56.178 58.000 0.271 0.000 0.997 190 F CB 0.652 39.769 39.000 0.195 0.000 1.271 190 F HN -0.001 nan 8.300 nan 0.000 0.488 191 W N 1.444 123.177 121.300 0.722 0.000 1.912 191 W HA 0.446 5.114 4.660 0.012 0.000 0.399 191 W C 0.201 177.030 176.519 0.516 0.000 0.800 191 W CA -0.214 57.509 57.345 0.630 0.000 1.593 191 W CB 0.634 30.462 29.460 0.613 0.000 1.769 191 W HN 0.215 nan 8.180 nan 0.000 0.281 192 S N 3.394 119.405 115.700 0.517 0.000 2.508 192 S HA 0.761 5.238 4.470 0.011 0.000 0.284 192 S C -0.591 174.236 174.600 0.378 0.000 1.192 192 S CA -0.542 57.868 58.200 0.351 0.000 1.070 192 S CB 0.284 63.587 63.200 0.172 0.000 1.004 192 S HN 0.264 nan 8.310 nan 0.000 0.493 193 F N 1.750 121.800 119.950 0.168 0.000 2.664 193 F HA 0.654 5.187 4.527 0.010 0.000 0.317 193 F C -0.793 175.047 175.800 0.066 0.000 1.108 193 F CA -1.367 56.697 58.000 0.108 0.000 0.957 193 F CB 0.778 39.844 39.000 0.110 0.000 1.365 193 F HN 0.473 nan 8.300 nan 0.000 0.475 194 N N 0.124 118.925 118.700 0.168 0.000 2.370 194 N HA 0.660 5.407 4.740 0.011 0.000 0.303 194 N C -1.485 174.039 175.510 0.023 0.000 1.103 194 N CA -1.135 51.920 53.050 0.008 0.000 0.848 194 N CB 2.658 41.169 38.487 0.040 0.000 1.235 194 N HN 0.696 nan 8.380 nan 0.000 0.496 195 V N -1.023 118.783 119.914 -0.179 0.000 2.628 195 V HA 0.430 4.556 4.120 0.011 0.000 0.306 195 V C -0.093 175.877 176.094 -0.207 0.000 1.045 195 V CA -0.550 61.620 62.300 -0.218 0.000 0.905 195 V CB 1.999 33.612 31.823 -0.349 0.000 0.997 195 V HN 0.626 nan 8.190 nan 0.000 0.436 196 D N 2.312 122.637 120.400 -0.125 0.000 2.289 196 D HA 0.139 4.786 4.640 0.011 0.000 0.207 196 D C 0.847 177.097 176.300 -0.084 0.000 0.966 196 D CA 1.594 55.544 54.000 -0.083 0.000 0.868 196 D CB 0.783 41.552 40.800 -0.052 0.000 0.943 196 D HN 0.975 nan 8.370 nan 0.000 0.514 197 S N -0.946 114.688 115.700 -0.110 0.000 2.627 197 S HA 0.472 4.949 4.470 0.011 0.000 0.268 197 S C -1.415 173.154 174.600 -0.052 0.000 1.130 197 S CA -1.123 57.025 58.200 -0.086 0.000 0.819 197 S CB 1.237 64.360 63.200 -0.129 0.000 1.100 197 S HN 0.144 nan 8.310 nan 0.000 0.465 198 Y N -1.260 118.997 120.300 -0.072 0.000 2.581 198 Y HA 0.888 5.444 4.550 0.011 0.000 0.345 198 Y C -1.027 174.785 175.900 -0.148 0.000 1.036 198 Y CA -0.942 57.074 58.100 -0.139 0.000 1.042 198 Y CB 1.603 40.083 38.460 0.033 0.000 1.289 198 Y HN 0.707 nan 8.280 nan 0.000 0.471 199 T N 2.475 116.890 114.554 -0.232 0.000 2.890 199 T HA 0.717 5.074 4.350 0.011 0.000 0.295 199 T C -0.922 173.757 174.700 -0.035 0.000 0.993 199 T CA -0.455 61.538 62.100 -0.179 0.000 0.979 199 T CB 1.010 69.781 68.868 -0.162 0.000 0.967 199 T HN 0.951 nan 8.240 nan 0.000 0.441 200 A N 2.895 125.839 122.820 0.205 0.000 2.394 200 A HA 0.778 5.105 4.320 0.011 0.000 0.333 200 A C 1.204 178.905 177.584 0.196 0.000 1.397 200 A CA 0.147 52.431 52.037 0.413 0.000 0.884 200 A CB -0.584 18.784 19.000 0.613 0.000 1.147 200 A HN 1.363 nan 8.150 nan 0.000 0.505 201 G N 2.096 110.979 108.800 0.138 0.000 2.634 201 G HA2 -0.341 3.626 3.960 0.011 0.000 0.318 201 G HA3 -0.341 3.626 3.960 0.011 0.000 0.318 201 G C 1.281 176.176 174.900 -0.007 0.000 1.207 201 G CA 0.802 45.914 45.100 0.019 0.000 0.987 201 G HN 1.255 nan 8.290 nan 0.000 0.547 202 S N 1.522 117.204 115.700 -0.029 0.000 2.603 202 S HA 0.242 4.718 4.470 0.011 0.000 0.220 202 S C 0.842 175.426 174.600 -0.027 0.000 0.967 202 S CA 1.071 59.251 58.200 -0.032 0.000 0.920 202 S CB 0.171 63.347 63.200 -0.039 0.000 0.773 202 S HN 0.567 nan 8.310 nan 0.000 0.529 203 Q N 0.825 120.621 119.800 -0.007 0.000 2.337 203 Q HA 0.570 4.917 4.340 0.011 0.000 0.266 203 Q C -0.993 174.966 176.000 -0.069 0.000 1.023 203 Q CA -0.324 55.473 55.803 -0.009 0.000 0.829 203 Q CB 2.015 30.780 28.738 0.046 0.000 1.306 203 Q HN 0.071 nan 8.270 nan 0.000 0.449 204 S N -0.031 115.570 115.700 -0.164 0.000 2.566 204 S HA 0.913 5.390 4.470 0.011 0.000 0.298 204 S C -0.534 173.753 174.600 -0.522 0.000 1.083 204 S CA -0.669 57.302 58.200 -0.381 0.000 0.978 204 S CB 1.860 64.904 63.200 -0.261 0.000 1.073 204 S HN 0.756 nan 8.310 nan 0.000 0.491 205 G N 0.464 108.655 108.800 -1.014 0.000 2.788 205 G HA2 0.556 4.523 3.960 0.011 0.000 0.293 205 G HA3 0.556 4.523 3.960 0.011 0.000 0.293 205 G C -1.792 172.938 174.900 -0.282 0.000 1.392 205 G CA -0.717 44.044 45.100 -0.567 0.000 0.810 205 G HN 0.538 nan 8.290 nan 0.000 0.508 206 D N -0.351 120.090 120.400 0.068 0.000 2.360 206 D HA 0.428 5.075 4.640 0.011 0.000 0.242 206 D C 1.101 177.575 176.300 0.290 0.000 1.184 206 D CA 0.408 54.485 54.000 0.128 0.000 0.930 206 D CB 1.069 41.943 40.800 0.122 0.000 1.161 206 D HN 0.510 nan 8.370 nan 0.000 0.447 207 G N -0.863 108.024 108.800 0.145 0.000 2.653 207 G HA2 0.500 4.467 3.960 0.011 0.000 0.265 207 G HA3 0.500 4.467 3.960 0.011 0.000 0.265 207 G C -0.574 174.432 174.900 0.176 0.000 1.237 207 G CA -0.229 44.882 45.100 0.018 0.000 0.946 207 G HN 0.501 nan 8.290 nan 0.000 0.522 208 F N -2.629 117.384 119.950 0.105 0.000 3.194 208 F HA 0.669 5.203 4.527 0.010 0.000 0.327 208 F C -0.315 175.516 175.800 0.051 0.000 1.141 208 F CA -0.942 57.104 58.000 0.076 0.000 0.862 208 F CB 0.944 39.981 39.000 0.061 0.000 1.447 208 F HN 0.753 nan 8.300 nan 0.000 0.479 209 S N -0.184 115.720 115.700 0.339 0.000 2.607 209 S HA 1.013 5.490 4.470 0.011 0.000 0.303 209 S C -0.633 174.132 174.600 0.275 0.000 1.086 209 S CA -0.197 58.087 58.200 0.139 0.000 0.995 209 S CB 1.624 64.876 63.200 0.085 0.000 1.084 209 S HN 1.817 nan 8.310 nan 0.000 0.507 210 G N 0.023 108.831 108.800 0.013 0.000 2.649 210 G HA2 0.608 4.575 3.960 0.011 0.000 0.290 210 G HA3 0.608 4.575 3.960 0.011 0.000 0.290 210 G C -1.292 173.629 174.900 0.034 0.000 1.426 210 G CA -0.778 44.443 45.100 0.203 0.000 0.794 210 G HN 1.363 nan 8.290 nan 0.000 0.483 211 I N -1.729 119.025 120.570 0.307 0.000 2.530 211 I HA 0.846 5.022 4.170 0.011 0.000 0.297 211 I C 0.249 176.720 176.117 0.590 0.000 1.011 211 I CA -1.264 60.261 61.300 0.376 0.000 1.107 211 I CB 2.362 40.466 38.000 0.173 0.000 1.285 211 I HN 0.654 nan 8.210 nan 0.000 0.436 212 A N 3.894 127.151 122.820 0.728 0.000 2.350 212 A HA 0.389 4.716 4.320 0.011 0.000 0.293 212 A C -0.691 177.259 177.584 0.609 0.000 1.231 212 A CA -0.070 52.382 52.037 0.691 0.000 0.883 212 A CB -0.125 19.182 19.000 0.512 0.000 1.133 212 A HN 0.747 nan 8.150 nan 0.000 0.533 213 D N 2.575 123.271 120.400 0.494 0.000 2.421 213 D HA 0.249 4.896 4.640 0.011 0.000 0.254 213 D C 1.373 177.864 176.300 0.318 0.000 1.238 213 D CA 0.287 54.517 54.000 0.384 0.000 0.919 213 D CB 1.218 42.199 40.800 0.302 0.000 1.152 213 D HN 0.470 nan 8.370 nan 0.000 0.552 214 T N -0.156 114.569 114.554 0.284 0.000 2.962 214 T HA -0.004 4.353 4.350 0.011 0.000 0.270 214 T C 1.722 176.563 174.700 0.236 0.000 1.088 214 T CA 0.805 63.043 62.100 0.231 0.000 1.127 214 T CB -0.021 68.985 68.868 0.230 0.000 0.883 214 T HN 0.316 nan 8.240 nan 0.000 0.493 215 G N 0.541 109.479 108.800 0.231 0.000 3.026 215 G HA2 0.255 4.221 3.960 0.011 0.000 0.208 215 G HA3 0.255 4.221 3.960 0.011 0.000 0.208 215 G C 0.227 175.238 174.900 0.186 0.000 1.169 215 G CA -0.081 45.143 45.100 0.207 0.000 0.788 215 G HN 0.505 nan 8.290 nan 0.000 0.533 216 T N 0.032 114.699 114.554 0.188 0.000 2.807 216 T HA 0.354 4.711 4.350 0.011 0.000 0.279 216 T C 1.349 176.138 174.700 0.148 0.000 0.993 216 T CA -0.392 61.793 62.100 0.141 0.000 0.970 216 T CB 1.893 70.830 68.868 0.114 0.000 0.950 216 T HN -0.011 nan 8.240 nan 0.000 0.441 217 T N 3.186 117.803 114.554 0.106 0.000 2.777 217 T HA 0.095 4.452 4.350 0.011 0.000 0.266 217 T C 0.986 175.728 174.700 0.069 0.000 1.040 217 T CA 1.046 63.214 62.100 0.113 0.000 1.141 217 T CB -0.087 68.793 68.868 0.020 0.000 0.868 217 T HN 0.335 nan 8.240 nan 0.000 0.444 218 L N -0.047 121.166 121.223 -0.016 0.000 2.491 218 L HA 0.620 4.967 4.340 0.011 0.000 0.264 218 L C -0.589 176.264 176.870 -0.029 0.000 1.053 218 L CA -1.339 53.474 54.840 -0.045 0.000 0.858 218 L CB 0.544 42.521 42.059 -0.137 0.000 1.519 218 L HN 0.044 nan 8.230 nan 0.000 0.508 219 L N 1.659 122.828 121.223 -0.091 0.000 2.276 219 L HA 0.455 4.802 4.340 0.011 0.000 0.286 219 L C -0.970 175.724 176.870 -0.293 0.000 1.024 219 L CA 0.020 54.746 54.840 -0.189 0.000 0.826 219 L CB 0.535 42.469 42.059 -0.208 0.000 1.211 219 L HN 0.280 nan 8.230 nan 0.000 0.422 220 L N 6.712 127.746 121.223 -0.315 0.000 2.280 220 L HA 0.544 4.891 4.340 0.011 0.000 0.287 220 L C -0.439 176.167 176.870 -0.440 0.000 1.023 220 L CA -0.332 54.319 54.840 -0.315 0.000 0.819 220 L CB 1.148 43.063 42.059 -0.239 0.000 1.212 220 L HN 0.572 nan 8.230 nan 0.000 0.420 221 L N 1.034 121.994 121.223 -0.439 0.000 2.256 221 L HA 0.546 4.892 4.340 0.011 0.000 0.261 221 L C -0.427 176.188 176.870 -0.426 0.000 1.022 221 L CA -1.178 53.337 54.840 -0.541 0.000 0.828 221 L CB 1.608 43.290 42.059 -0.629 0.000 1.374 221 L HN 0.410 nan 8.230 nan 0.000 0.436 222 D N 0.430 120.543 120.400 -0.479 0.000 2.423 222 D HA -0.019 4.628 4.640 0.011 0.000 0.238 222 D C 0.484 176.649 176.300 -0.225 0.000 1.142 222 D CA 0.072 53.877 54.000 -0.324 0.000 0.884 222 D CB 0.906 41.512 40.800 -0.322 0.000 1.199 222 D HN 0.413 nan 8.370 nan 0.000 0.438 223 D N 0.339 120.656 120.400 -0.137 0.000 2.190 223 D HA -0.167 4.479 4.640 0.011 0.000 0.200 223 D C 1.925 178.199 176.300 -0.043 0.000 0.992 223 D CA 1.313 55.278 54.000 -0.060 0.000 0.854 223 D CB -0.102 40.681 40.800 -0.029 0.000 0.936 223 D HN 0.412 nan 8.370 nan 0.000 0.462 224 S N -0.007 115.656 115.700 -0.062 0.000 2.368 224 S HA -0.125 4.351 4.470 0.011 0.000 0.225 224 S C 2.264 176.846 174.600 -0.031 0.000 1.030 224 S CA 1.053 59.239 58.200 -0.025 0.000 0.999 224 S CB -0.691 62.504 63.200 -0.008 0.000 0.844 224 S HN 0.129 nan 8.310 nan 0.000 0.459 225 V N 1.793 121.633 119.914 -0.124 0.000 2.379 225 V HA -0.087 4.039 4.120 0.011 0.000 0.245 225 V C 2.673 178.697 176.094 -0.117 0.000 1.044 225 V CA 1.378 63.572 62.300 -0.176 0.000 1.036 225 V CB -0.890 30.657 31.823 -0.461 0.000 0.664 225 V HN 0.432 nan 8.190 nan 0.000 0.453 226 V N 0.025 119.857 119.914 -0.136 0.000 2.287 226 V HA -0.274 3.852 4.120 0.011 0.000 0.248 226 V C 2.618 178.703 176.094 -0.015 0.000 1.053 226 V CA 2.441 64.698 62.300 -0.073 0.000 1.027 226 V CB -0.856 30.966 31.823 -0.002 0.000 0.646 226 V HN 0.538 nan 8.190 nan 0.000 0.447 227 S N -0.951 114.755 115.700 0.011 0.000 2.359 227 S HA -0.334 4.143 4.470 0.011 0.000 0.224 227 S C 2.035 176.651 174.600 0.027 0.000 1.035 227 S CA 2.060 60.283 58.200 0.038 0.000 1.018 227 S CB -0.362 62.877 63.200 0.065 0.000 0.876 227 S HN 0.675 nan 8.310 nan 0.000 0.448 228 Q N -0.673 119.150 119.800 0.038 0.000 2.096 228 Q HA -0.205 4.141 4.340 0.011 0.000 0.204 228 Q C 1.957 177.966 176.000 0.016 0.000 0.982 228 Q CA 1.705 57.541 55.803 0.055 0.000 0.850 228 Q CB -0.243 28.571 28.738 0.126 0.000 0.901 228 Q HN 0.683 nan 8.270 nan 0.000 0.422 229 Y N -0.476 119.739 120.300 -0.141 0.000 2.114 229 Y HA -0.268 4.288 4.550 0.009 0.000 0.284 229 Y C 1.494 177.165 175.900 -0.381 0.000 1.143 229 Y CA 1.962 59.891 58.100 -0.286 0.000 1.135 229 Y CB -0.382 37.767 38.460 -0.518 0.000 0.980 229 Y HN 0.193 nan 8.280 nan 0.000 0.499 230 Y N -0.198 120.015 120.300 -0.147 0.000 2.509 230 Y HA -0.148 4.407 4.550 0.009 0.000 0.293 230 Y C 2.787 178.583 175.900 -0.173 0.000 1.133 230 Y CA 0.872 58.822 58.100 -0.250 0.000 1.283 230 Y CB -0.471 37.705 38.460 -0.473 0.000 1.001 230 Y HN 0.266 nan 8.280 nan 0.000 0.555 231 S N -0.035 115.650 115.700 -0.024 0.000 2.469 231 S HA -0.226 4.251 4.470 0.011 0.000 0.238 231 S C 1.363 175.929 174.600 -0.057 0.000 0.998 231 S CA 1.172 59.369 58.200 -0.005 0.000 0.957 231 S CB -0.299 62.903 63.200 0.002 0.000 0.764 231 S HN 0.592 nan 8.310 nan 0.000 0.514 232 Q N 0.346 120.052 119.800 -0.157 0.000 2.280 232 Q HA 0.329 4.676 4.340 0.011 0.000 0.201 232 Q C -0.775 175.099 176.000 -0.209 0.000 0.890 232 Q CA -0.106 55.584 55.803 -0.189 0.000 0.947 232 Q CB 0.871 29.448 28.738 -0.267 0.000 1.081 232 Q HN 0.384 nan 8.270 nan 0.000 0.502 233 V N 1.158 120.974 119.914 -0.165 0.000 2.328 233 V HA 0.153 4.280 4.120 0.011 0.000 0.278 233 V C 0.062 176.155 176.094 -0.001 0.000 1.021 233 V CA -0.624 61.603 62.300 -0.121 0.000 0.838 233 V CB 1.556 33.321 31.823 -0.098 0.000 0.999 233 V HN 0.067 nan 8.190 nan 0.000 0.447 234 S N 4.168 119.863 115.700 -0.010 0.000 2.544 234 S HA 0.366 4.843 4.470 0.011 0.000 0.290 234 S C 1.401 176.050 174.600 0.083 0.000 1.276 234 S CA 0.899 59.118 58.200 0.031 0.000 1.075 234 S CB -0.013 63.198 63.200 0.019 0.000 0.849 234 S HN 1.787 nan 8.310 nan 0.000 0.494 235 G N 3.101 111.954 108.800 0.089 0.000 2.168 235 G HA2 -0.207 3.760 3.960 0.011 0.000 0.263 235 G HA3 -0.207 3.760 3.960 0.011 0.000 0.263 235 G C 0.298 175.293 174.900 0.159 0.000 0.977 235 G CA 0.195 45.360 45.100 0.108 0.000 0.659 235 G HN 1.416 nan 8.290 nan 0.000 0.533 236 A N -0.080 122.868 122.820 0.214 0.000 2.511 236 A HA 0.587 4.914 4.320 0.011 0.000 0.242 236 A C 0.572 178.301 177.584 0.241 0.000 1.069 236 A CA 1.254 53.473 52.037 0.304 0.000 0.763 236 A CB 0.201 19.444 19.000 0.405 0.000 1.001 236 A HN 1.513 nan 8.150 nan 0.000 0.498 237 Q N 1.613 121.508 119.800 0.160 0.000 2.418 237 Q HA 0.503 4.850 4.340 0.011 0.000 0.282 237 Q C -1.277 174.590 176.000 -0.222 0.000 1.044 237 Q CA -0.907 54.896 55.803 0.001 0.000 0.813 237 Q CB 1.108 29.838 28.738 -0.013 0.000 1.428 237 Q HN 0.722 nan 8.270 nan 0.000 0.402 238 Q N 0.799 120.345 119.800 -0.424 0.000 2.293 238 Q HA 0.272 4.619 4.340 0.011 0.000 0.251 238 Q C -1.207 174.629 176.000 -0.273 0.000 0.930 238 Q CA -0.004 55.478 55.803 -0.534 0.000 0.893 238 Q CB 0.943 29.319 28.738 -0.604 0.000 1.215 238 Q HN 0.503 nan 8.270 nan 0.000 0.425 239 D N 0.359 120.619 120.400 -0.234 0.000 2.476 239 D HA 0.088 4.735 4.640 0.011 0.000 0.251 239 D C 0.348 176.568 176.300 -0.134 0.000 1.291 239 D CA -0.389 53.521 54.000 -0.150 0.000 0.939 239 D CB 1.196 41.922 40.800 -0.123 0.000 1.221 239 D HN 0.487 nan 8.370 nan 0.000 0.567 240 S N 3.314 118.945 115.700 -0.115 0.000 2.419 240 S HA -0.154 4.323 4.470 0.011 0.000 0.233 240 S C 1.387 175.942 174.600 -0.074 0.000 1.016 240 S CA 0.534 58.677 58.200 -0.095 0.000 0.974 240 S CB -0.097 63.054 63.200 -0.081 0.000 0.786 240 S HN 0.455 nan 8.310 nan 0.000 0.492 241 N N 2.660 121.319 118.700 -0.067 0.000 2.188 241 N HA 0.056 4.802 4.740 0.011 0.000 0.184 241 N C 1.874 177.354 175.510 -0.051 0.000 1.018 241 N CA 1.520 54.539 53.050 -0.051 0.000 0.858 241 N CB -0.682 37.777 38.487 -0.046 0.000 0.989 241 N HN 0.636 nan 8.380 nan 0.000 0.426 242 A N -0.279 122.502 122.820 -0.065 0.000 1.975 242 A HA 0.371 4.698 4.320 0.011 0.000 0.215 242 A C 1.528 179.072 177.584 -0.067 0.000 1.170 242 A CA 1.353 53.353 52.037 -0.061 0.000 0.656 242 A CB -0.153 18.799 19.000 -0.080 0.000 0.821 242 A HN 0.360 nan 8.150 nan 0.000 0.449 243 G N -3.268 105.482 108.800 -0.084 0.000 2.148 243 G HA2 0.409 4.375 3.960 0.011 0.000 0.157 243 G HA3 0.409 4.375 3.960 0.011 0.000 0.157 243 G C 0.874 175.713 174.900 -0.103 0.000 1.012 243 G CA 0.372 45.420 45.100 -0.088 0.000 0.677 243 G HN 2.108 nan 8.290 nan 0.000 0.506 244 G N -1.422 107.297 108.800 -0.134 0.000 2.373 244 G HA2 0.448 4.415 3.960 0.011 0.000 0.250 244 G HA3 0.448 4.415 3.960 0.011 0.000 0.250 244 G C -0.740 174.017 174.900 -0.237 0.000 1.304 244 G CA -0.254 44.746 45.100 -0.165 0.000 0.948 244 G HN 0.786 nan 8.290 nan 0.000 0.474 245 Y N 0.645 120.792 120.300 -0.254 0.000 2.526 245 Y HA 0.406 4.962 4.550 0.009 0.000 0.330 245 Y C 1.257 176.980 175.900 -0.294 0.000 1.156 245 Y CA 0.774 58.642 58.100 -0.386 0.000 1.419 245 Y CB 1.085 38.944 38.460 -1.002 0.000 1.250 245 Y HN 0.657 nan 8.280 nan 0.000 0.540 246 V N 1.942 121.792 119.914 -0.107 0.000 3.074 246 V HA 0.900 5.027 4.120 0.011 0.000 0.314 246 V C -0.958 175.060 176.094 -0.127 0.000 1.117 246 V CA -1.396 60.725 62.300 -0.298 0.000 1.014 246 V CB 2.209 33.881 31.823 -0.252 0.000 1.057 246 V HN 0.650 nan 8.190 nan 0.000 0.438 247 F N -1.406 118.586 119.950 0.071 0.000 2.773 247 F HA 0.590 5.120 4.527 0.005 0.000 0.314 247 F C -0.665 175.176 175.800 0.070 0.000 1.160 247 F CA -0.983 57.066 58.000 0.082 0.000 0.920 247 F CB 0.974 40.051 39.000 0.129 0.000 1.323 247 F HN 0.701 nan 8.300 nan 0.000 0.457 248 D N 0.900 121.495 120.400 0.325 0.000 2.493 248 D HA 0.024 4.671 4.640 0.011 0.000 0.240 248 D C 0.966 177.455 176.300 0.315 0.000 1.142 248 D CA 0.179 54.306 54.000 0.212 0.000 0.872 248 D CB 1.554 42.449 40.800 0.159 0.000 1.173 248 D HN 0.736 nan 8.370 nan 0.000 0.467 249 c N 2.523 121.234 118.600 0.185 0.000 2.410 249 c HA -0.112 4.465 4.570 0.011 0.000 0.281 249 c C 2.586 176.793 174.090 0.194 0.000 1.318 249 c CA 0.577 57.024 56.329 0.196 0.000 1.776 249 c CB -0.917 41.652 42.510 0.099 0.000 1.942 249 c HN 0.588 nan 8.230 nan 0.000 0.508 250 S N -0.393 115.396 115.700 0.148 0.000 2.562 250 S HA -0.026 4.451 4.470 0.011 0.000 0.221 250 S C 0.825 175.480 174.600 0.092 0.000 0.975 250 S CA 0.261 58.523 58.200 0.103 0.000 0.918 250 S CB -0.251 62.994 63.200 0.074 0.000 0.772 250 S HN 0.692 nan 8.310 nan 0.000 0.531 251 T N 4.057 118.683 114.554 0.120 0.000 2.946 251 T HA 0.014 4.371 4.350 0.011 0.000 0.312 251 T C 0.256 174.949 174.700 -0.011 0.000 1.066 251 T CA 0.105 62.232 62.100 0.045 0.000 1.138 251 T CB 0.093 68.971 68.868 0.015 0.000 1.014 251 T HN 0.133 nan 8.240 nan 0.000 0.544 252 N N 3.103 121.781 118.700 -0.036 0.000 2.406 252 N HA 0.276 5.023 4.740 0.011 0.000 0.251 252 N C -0.499 174.952 175.510 -0.097 0.000 1.069 252 N CA -0.128 52.896 53.050 -0.043 0.000 0.947 252 N CB 0.418 38.886 38.487 -0.031 0.000 1.111 252 N HN 0.473 nan 8.380 nan 0.000 0.497 253 L N 3.924 125.093 121.223 -0.091 0.000 2.325 253 L HA 0.496 4.842 4.340 0.011 0.000 0.279 253 L C -1.790 175.050 176.870 -0.050 0.000 1.054 253 L CA -1.807 52.958 54.840 -0.124 0.000 0.804 253 L CB 1.127 43.137 42.059 -0.082 0.000 1.200 253 L HN 0.229 nan 8.230 nan 0.000 0.436 254 P HA 0.112 nan 4.420 nan 0.000 0.272 254 P C -1.131 176.262 177.300 0.156 0.000 1.230 254 P CA -0.417 62.665 63.100 -0.031 0.000 0.788 254 P CB 0.528 32.130 31.700 -0.164 0.000 0.949 255 D N 0.022 120.503 120.400 0.136 0.000 2.383 255 D HA 0.322 4.969 4.640 0.011 0.000 0.248 255 D C -0.681 175.795 176.300 0.294 0.000 1.170 255 D CA 0.297 54.404 54.000 0.179 0.000 0.977 255 D CB 0.398 41.251 40.800 0.089 0.000 1.120 255 D HN 0.237 nan 8.370 nan 0.000 0.481 256 F N 0.559 120.578 119.950 0.115 0.000 2.547 256 F HA 0.366 4.899 4.527 0.010 0.000 0.316 256 F C -0.601 175.277 175.800 0.130 0.000 1.121 256 F CA -0.478 57.595 58.000 0.122 0.000 0.911 256 F CB 1.349 40.358 39.000 0.013 0.000 1.179 256 F HN 0.260 nan 8.300 nan 0.000 0.443 257 S N 5.173 120.494 115.700 -0.632 0.000 2.595 257 S HA 0.915 5.391 4.470 0.011 0.000 0.281 257 S C -1.282 173.063 174.600 -0.426 0.000 1.117 257 S CA -0.394 57.605 58.200 -0.336 0.000 0.873 257 S CB 1.584 64.663 63.200 -0.201 0.000 1.108 257 S HN 1.214 nan 8.310 nan 0.000 0.477 258 V N -1.028 118.785 119.914 -0.169 0.000 2.962 258 V HA 0.887 5.013 4.120 0.011 0.000 0.313 258 V C -0.198 175.796 176.094 -0.167 0.000 1.099 258 V CA -0.690 61.546 62.300 -0.108 0.000 0.971 258 V CB 1.414 33.265 31.823 0.046 0.000 1.028 258 V HN 1.045 nan 8.190 nan 0.000 0.430 259 S N 3.265 118.873 115.700 -0.153 0.000 2.422 259 S HA 0.737 5.214 4.470 0.011 0.000 0.308 259 S C -0.629 173.901 174.600 -0.115 0.000 1.097 259 S CA -0.552 57.558 58.200 -0.150 0.000 1.099 259 S CB -0.032 63.094 63.200 -0.123 0.000 0.976 259 S HN 0.658 nan 8.310 nan 0.000 0.471 260 I N 4.272 124.784 120.570 -0.096 0.000 2.390 260 I HA 0.280 4.457 4.170 0.011 0.000 0.283 260 I C 0.495 176.632 176.117 0.034 0.000 1.016 260 I CA -0.511 60.763 61.300 -0.043 0.000 1.151 260 I CB 1.515 39.419 38.000 -0.160 0.000 1.293 260 I HN 0.708 nan 8.210 nan 0.000 0.458 261 S N 4.810 120.532 115.700 0.037 0.000 3.559 261 S HA -0.227 4.250 4.470 0.011 0.000 0.369 261 S C 1.323 175.959 174.600 0.061 0.000 0.987 261 S CA 0.947 59.179 58.200 0.054 0.000 1.187 261 S CB -1.049 62.197 63.200 0.076 0.000 0.914 261 S HN 1.312 nan 8.310 nan 0.000 0.480 262 G N -0.440 108.383 108.800 0.038 0.000 2.234 262 G HA2 -0.364 3.602 3.960 0.011 0.000 0.260 262 G HA3 -0.364 3.602 3.960 0.011 0.000 0.260 262 G C -0.110 174.831 174.900 0.069 0.000 0.987 262 G CA 0.495 45.617 45.100 0.038 0.000 0.625 262 G HN 1.068 nan 8.290 nan 0.000 0.532 263 Y N 1.929 122.194 120.300 -0.058 0.000 2.323 263 Y HA 0.608 5.164 4.550 0.011 0.000 0.331 263 Y C 0.099 175.942 175.900 -0.094 0.000 1.092 263 Y CA -0.241 57.817 58.100 -0.070 0.000 1.150 263 Y CB 1.592 40.003 38.460 -0.082 0.000 1.200 263 Y HN 0.047 nan 8.280 nan 0.000 0.472 264 T N 6.404 120.508 114.554 -0.750 0.000 2.738 264 T HA 0.542 4.898 4.350 0.011 0.000 0.298 264 T C -0.437 173.636 174.700 -1.044 0.000 0.962 264 T CA -0.456 61.244 62.100 -0.667 0.000 0.972 264 T CB 0.405 69.062 68.868 -0.351 0.000 0.928 264 T HN 0.748 nan 8.240 nan 0.000 0.474 265 A N 3.837 126.217 122.820 -0.733 0.000 2.269 265 A HA 0.609 4.936 4.320 0.011 0.000 0.302 265 A C 0.461 177.951 177.584 -0.157 0.000 1.266 265 A CA -0.530 51.244 52.037 -0.437 0.000 0.894 265 A CB 0.206 19.140 19.000 -0.111 0.000 1.147 265 A HN 0.682 nan 8.150 nan 0.000 0.537 266 T N 2.246 116.720 114.554 -0.132 0.000 2.797 266 T HA 0.481 4.837 4.350 0.011 0.000 0.279 266 T C -0.366 174.349 174.700 0.025 0.000 0.991 266 T CA -0.314 61.765 62.100 -0.034 0.000 0.979 266 T CB 1.342 70.175 68.868 -0.058 0.000 0.943 266 T HN 0.369 nan 8.240 nan 0.000 0.444 267 V N 6.479 126.472 119.914 0.133 0.000 2.328 267 V HA 0.337 4.463 4.120 0.011 0.000 0.278 267 V C -2.142 174.026 176.094 0.123 0.000 1.021 267 V CA -2.205 60.180 62.300 0.142 0.000 0.838 267 V CB 0.910 32.897 31.823 0.273 0.000 0.999 267 V HN 0.695 nan 8.190 nan 0.000 0.447 268 P HA 0.126 nan 4.420 nan 0.000 0.269 268 P C 1.183 178.531 177.300 0.079 0.000 1.209 268 P CA 0.100 63.238 63.100 0.063 0.000 0.776 268 P CB 0.952 32.675 31.700 0.038 0.000 0.876 269 G N 1.982 110.832 108.800 0.082 0.000 2.475 269 G HA2 -0.300 3.667 3.960 0.011 0.000 0.220 269 G HA3 -0.300 3.667 3.960 0.011 0.000 0.220 269 G C 1.544 176.483 174.900 0.066 0.000 1.125 269 G CA 1.154 46.307 45.100 0.089 0.000 0.755 269 G HN 0.600 nan 8.290 nan 0.000 0.565 270 S N 0.353 116.081 115.700 0.045 0.000 2.399 270 S HA 0.042 4.518 4.470 0.011 0.000 0.231 270 S C 2.216 176.820 174.600 0.006 0.000 1.022 270 S CA 0.896 59.114 58.200 0.031 0.000 0.983 270 S CB -0.300 62.914 63.200 0.023 0.000 0.803 270 S HN 0.294 nan 8.310 nan 0.000 0.480 271 L N 0.447 121.675 121.223 0.007 0.000 2.395 271 L HA 0.234 4.580 4.340 0.011 0.000 0.218 271 L C 1.923 178.824 176.870 0.052 0.000 1.130 271 L CA 0.647 55.478 54.840 -0.014 0.000 0.826 271 L CB -0.370 41.696 42.059 0.011 0.000 0.941 271 L HN 0.350 nan 8.230 nan 0.000 0.451 272 I N -0.548 120.074 120.570 0.086 0.000 3.428 272 I HA -0.106 4.071 4.170 0.011 0.000 0.286 272 I C 0.918 177.186 176.117 0.251 0.000 1.287 272 I CA 0.218 61.593 61.300 0.125 0.000 1.396 272 I CB -0.254 37.782 38.000 0.060 0.000 1.062 272 I HN 0.190 nan 8.210 nan 0.000 0.471 273 N N 0.781 119.618 118.700 0.227 0.000 2.469 273 N HA -0.061 4.685 4.740 0.011 0.000 0.239 273 N C 0.591 176.240 175.510 0.232 0.000 1.053 273 N CA -0.073 53.181 53.050 0.341 0.000 0.937 273 N CB 0.437 39.087 38.487 0.272 0.000 1.163 273 N HN 0.143 nan 8.380 nan 0.000 0.509 274 Y N 4.252 124.642 120.300 0.150 0.000 2.163 274 Y HA 0.104 4.666 4.550 0.019 0.000 0.288 274 Y C 1.147 177.094 175.900 0.077 0.000 1.136 274 Y CA 1.892 60.044 58.100 0.088 0.000 1.147 274 Y CB -0.172 38.337 38.460 0.082 0.000 0.987 274 Y HN 0.557 nan 8.280 nan 0.000 0.509 275 G N -1.802 106.981 108.800 -0.029 0.000 2.356 275 G HA2 0.133 4.100 3.960 0.011 0.000 0.288 275 G HA3 0.133 4.100 3.960 0.011 0.000 0.288 275 G C -3.044 171.838 174.900 -0.030 0.000 1.302 275 G CA -0.965 44.060 45.100 -0.124 0.000 0.887 275 G HN -0.122 nan 8.290 nan 0.000 0.521 276 P HA 0.130 nan 4.420 nan 0.000 0.261 276 P C 1.238 178.537 177.300 -0.001 0.000 1.183 276 P CA 0.816 63.900 63.100 -0.026 0.000 0.761 276 P CB 1.088 32.773 31.700 -0.026 0.000 0.785 277 S N 3.155 118.838 115.700 -0.029 0.000 2.399 277 S HA -0.049 4.427 4.470 0.011 0.000 0.231 277 S C 1.595 176.193 174.600 -0.004 0.000 1.022 277 S CA 0.962 59.148 58.200 -0.023 0.000 0.983 277 S CB -1.294 61.857 63.200 -0.082 0.000 0.803 277 S HN 0.733 nan 8.310 nan 0.000 0.480 278 G N 0.660 109.452 108.800 -0.013 0.000 2.137 278 G HA2 -0.216 3.751 3.960 0.011 0.000 0.237 278 G HA3 -0.216 3.751 3.960 0.011 0.000 0.237 278 G C -0.252 174.638 174.900 -0.017 0.000 1.002 278 G CA 0.190 45.285 45.100 -0.008 0.000 0.702 278 G HN 0.686 nan 8.290 nan 0.000 0.515 279 D N -0.670 119.713 120.400 -0.027 0.000 2.513 279 D HA 0.551 5.197 4.640 0.011 0.000 0.295 279 D C 1.173 177.453 176.300 -0.032 0.000 1.202 279 D CA 1.227 55.208 54.000 -0.032 0.000 0.849 279 D CB -0.248 40.526 40.800 -0.043 0.000 1.116 279 D HN 1.270 nan 8.370 nan 0.000 0.502 280 G N 0.883 109.669 108.800 -0.024 0.000 2.527 280 G HA2 -0.257 3.710 3.960 0.011 0.000 0.262 280 G HA3 -0.257 3.710 3.960 0.011 0.000 0.262 280 G C 0.538 175.426 174.900 -0.020 0.000 1.153 280 G CA 0.054 45.142 45.100 -0.020 0.000 0.954 280 G HN 0.371 nan 8.290 nan 0.000 0.552 281 S N 1.491 117.179 115.700 -0.019 0.000 2.651 281 S HA 0.546 5.023 4.470 0.011 0.000 0.246 281 S C 0.571 175.159 174.600 -0.020 0.000 1.039 281 S CA 0.918 59.110 58.200 -0.014 0.000 1.013 281 S CB 0.025 63.224 63.200 -0.002 0.000 0.861 281 S HN 1.248 nan 8.310 nan 0.000 0.485 282 T N -1.731 112.794 114.554 -0.049 0.000 2.937 282 T HA 0.683 5.040 4.350 0.011 0.000 0.283 282 T C -0.050 174.562 174.700 -0.147 0.000 1.012 282 T CA -0.698 61.345 62.100 -0.095 0.000 0.997 282 T CB 1.194 69.990 68.868 -0.121 0.000 1.136 282 T HN 0.090 nan 8.240 nan 0.000 0.551 283 c N 0.756 119.174 118.600 -0.304 0.000 2.614 283 c HA 0.762 5.339 4.570 0.011 0.000 0.320 283 c C -0.139 173.613 174.090 -0.563 0.000 1.200 283 c CA -0.820 55.319 56.329 -0.317 0.000 1.700 283 c CB 1.077 43.460 42.510 -0.211 0.000 2.275 283 c HN 0.959 nan 8.230 nan 0.000 0.492 284 L N 2.442 123.535 121.223 -0.216 0.000 2.334 284 L HA 0.672 5.019 4.340 0.011 0.000 0.277 284 L C 0.618 177.509 176.870 0.033 0.000 1.075 284 L CA 0.553 55.312 54.840 -0.136 0.000 0.804 284 L CB 0.863 42.965 42.059 0.072 0.000 1.174 284 L HN 0.824 nan 8.230 nan 0.000 0.438 285 G N 2.420 111.330 108.800 0.183 0.000 2.467 285 G HA2 0.391 4.357 3.960 0.011 0.000 0.257 285 G HA3 0.391 4.357 3.960 0.011 0.000 0.257 285 G C 0.724 175.817 174.900 0.320 0.000 1.227 285 G CA -0.079 45.390 45.100 0.615 0.000 0.835 285 G HN 0.998 nan 8.290 nan 0.000 0.556 286 G N 0.497 109.465 108.800 0.281 0.000 2.572 286 G HA2 0.065 4.032 3.960 0.011 0.000 0.216 286 G HA3 0.065 4.032 3.960 0.011 0.000 0.216 286 G C 0.651 175.540 174.900 -0.019 0.000 1.133 286 G CA 0.007 45.174 45.100 0.112 0.000 0.791 286 G HN 0.527 nan 8.290 nan 0.000 0.538 287 I N 0.963 121.513 120.570 -0.033 0.000 2.336 287 I HA 0.366 4.542 4.170 0.011 0.000 0.292 287 I C -0.500 175.641 176.117 0.040 0.000 0.991 287 I CA -0.494 60.690 61.300 -0.192 0.000 1.227 287 I CB 1.588 39.226 38.000 -0.604 0.000 1.366 287 I HN 0.017 nan 8.210 nan 0.000 0.466 288 Q N 3.313 123.076 119.800 -0.061 0.000 2.626 288 Q HA 0.348 4.694 4.340 0.011 0.000 0.300 288 Q C -0.744 175.215 176.000 -0.067 0.000 0.988 288 Q CA -0.783 55.033 55.803 0.021 0.000 0.761 288 Q CB 1.967 30.703 28.738 -0.004 0.000 1.494 288 Q HN 0.585 nan 8.270 nan 0.000 0.439 289 S N 0.940 116.625 115.700 -0.025 0.000 2.572 289 S HA 0.043 4.520 4.470 0.011 0.000 0.279 289 S C 0.702 175.216 174.600 -0.143 0.000 1.341 289 S CA -0.085 58.064 58.200 -0.084 0.000 1.043 289 S CB 0.155 63.334 63.200 -0.035 0.000 0.887 289 S HN 0.619 nan 8.310 nan 0.000 0.516 290 N N 2.024 120.604 118.700 -0.201 0.000 2.313 290 N HA 0.043 4.790 4.740 0.011 0.000 0.207 290 N C 0.114 175.500 175.510 -0.206 0.000 1.141 290 N CA 0.313 53.217 53.050 -0.244 0.000 0.830 290 N CB -0.437 37.840 38.487 -0.351 0.000 1.008 290 N HN 0.545 nan 8.380 nan 0.000 0.481 291 S N -1.377 114.236 115.700 -0.145 0.000 3.473 291 S HA -0.121 4.356 4.470 0.011 0.000 0.339 291 S C 1.135 175.668 174.600 -0.111 0.000 1.148 291 S CA 0.926 59.061 58.200 -0.109 0.000 0.969 291 S CB -2.048 61.099 63.200 -0.089 0.000 0.936 291 S HN 1.265 nan 8.310 nan 0.000 0.530 292 G N 0.547 109.266 108.800 -0.134 0.000 2.148 292 G HA2 -0.370 3.597 3.960 0.011 0.000 0.254 292 G HA3 -0.370 3.597 3.960 0.011 0.000 0.254 292 G C 0.564 175.386 174.900 -0.130 0.000 0.981 292 G CA 0.501 45.532 45.100 -0.114 0.000 0.670 292 G HN 1.424 nan 8.290 nan 0.000 0.528 293 I N -2.485 117.960 120.570 -0.208 0.000 2.916 293 I HA 0.372 4.549 4.170 0.011 0.000 0.267 293 I C 1.932 177.935 176.117 -0.189 0.000 1.263 293 I CA 1.091 62.248 61.300 -0.239 0.000 1.471 293 I CB -0.182 37.567 38.000 -0.418 0.000 1.089 293 I HN 1.250 nan 8.210 nan 0.000 0.468 294 G N 1.556 110.258 108.800 -0.163 0.000 2.175 294 G HA2 -0.273 3.694 3.960 0.011 0.000 0.244 294 G HA3 -0.273 3.694 3.960 0.011 0.000 0.244 294 G C 0.056 175.021 174.900 0.108 0.000 0.982 294 G CA 0.248 45.350 45.100 0.002 0.000 0.641 294 G HN 0.767 nan 8.290 nan 0.000 0.527 295 F N -0.792 119.125 119.950 -0.055 0.000 2.668 295 F HA 0.853 5.387 4.527 0.011 0.000 0.309 295 F C -0.246 175.473 175.800 -0.135 0.000 1.117 295 F CA -1.105 56.868 58.000 -0.044 0.000 0.951 295 F CB 0.816 39.820 39.000 0.007 0.000 1.323 295 F HN 0.060 nan 8.300 nan 0.000 0.451 296 S N 1.319 117.028 115.700 0.016 0.000 2.654 296 S HA 0.715 5.192 4.470 0.011 0.000 0.283 296 S C -0.514 173.996 174.600 -0.151 0.000 1.180 296 S CA -0.688 57.347 58.200 -0.275 0.000 1.021 296 S CB 1.188 64.109 63.200 -0.465 0.000 1.018 296 S HN 0.528 nan 8.310 nan 0.000 0.532 297 I N 2.386 122.772 120.570 -0.307 0.000 2.382 297 I HA 0.283 4.460 4.170 0.011 0.000 0.285 297 I C -1.195 174.805 176.117 -0.195 0.000 1.007 297 I CA -0.311 60.926 61.300 -0.105 0.000 1.142 297 I CB 0.725 38.684 38.000 -0.069 0.000 1.289 297 I HN 0.516 nan 8.210 nan 0.000 0.453 298 F N 5.095 125.080 119.950 0.060 0.000 2.567 298 F HA 0.324 4.858 4.527 0.010 0.000 0.352 298 F C 1.364 177.298 175.800 0.225 0.000 1.229 298 F CA -0.202 57.831 58.000 0.056 0.000 1.228 298 F CB 0.313 39.277 39.000 -0.060 0.000 1.568 298 F HN 0.476 nan 8.300 nan 0.000 0.634 299 G N 1.110 110.069 108.800 0.266 0.000 2.516 299 G HA2 -0.004 3.963 3.960 0.011 0.000 0.276 299 G HA3 -0.004 3.963 3.960 0.011 0.000 0.276 299 G C 0.731 175.820 174.900 0.315 0.000 1.390 299 G CA -0.423 44.831 45.100 0.257 0.000 1.050 299 G HN 0.381 nan 8.290 nan 0.000 0.519 300 D N -0.550 120.003 120.400 0.256 0.000 2.158 300 D HA -0.147 4.500 4.640 0.011 0.000 0.197 300 D C 2.519 178.967 176.300 0.246 0.000 0.995 300 D CA 0.583 54.727 54.000 0.240 0.000 0.846 300 D CB -0.017 40.983 40.800 0.334 0.000 0.941 300 D HN 0.141 nan 8.370 nan 0.000 0.456 301 I N 0.373 121.090 120.570 0.244 0.000 2.208 301 I HA -0.251 3.925 4.170 0.011 0.000 0.245 301 I C 2.273 178.532 176.117 0.236 0.000 1.097 301 I CA 0.910 62.339 61.300 0.215 0.000 1.363 301 I CB -0.922 37.170 38.000 0.154 0.000 1.051 301 I HN -0.022 nan 8.210 nan 0.000 0.413 302 F N 1.655 121.705 119.950 0.166 0.000 2.128 302 F HA -0.122 4.412 4.527 0.011 0.000 0.295 302 F C 2.361 178.283 175.800 0.203 0.000 1.100 302 F CA 1.394 59.534 58.000 0.233 0.000 1.260 302 F CB -0.370 38.872 39.000 0.404 0.000 1.009 302 F HN -0.116 nan 8.300 nan 0.000 0.476 303 L N 0.348 121.718 121.223 0.246 0.000 2.127 303 L HA -0.230 4.117 4.340 0.011 0.000 0.211 303 L C 2.261 179.097 176.870 -0.058 0.000 1.089 303 L CA 1.356 56.232 54.840 0.059 0.000 0.757 303 L CB -0.795 41.354 42.059 0.150 0.000 0.899 303 L HN 0.100 nan 8.230 nan 0.000 0.434 304 K N -0.021 120.378 120.400 -0.002 0.000 2.360 304 K HA -0.125 4.202 4.320 0.011 0.000 0.201 304 K C 2.136 178.724 176.600 -0.021 0.000 1.046 304 K CA 1.479 57.774 56.287 0.014 0.000 0.945 304 K CB -0.051 32.510 32.500 0.101 0.000 0.750 304 K HN 0.415 nan 8.250 nan 0.000 0.464 305 S N -0.523 115.117 115.700 -0.100 0.000 2.517 305 S HA 0.076 4.552 4.470 0.011 0.000 0.214 305 S C 0.552 175.084 174.600 -0.113 0.000 0.991 305 S CA -0.294 57.842 58.200 -0.108 0.000 0.906 305 S CB 0.327 63.440 63.200 -0.144 0.000 0.789 305 S HN 0.009 nan 8.310 nan 0.000 0.513 306 Q N -0.042 119.668 119.800 -0.149 0.000 2.496 306 Q HA 0.409 4.756 4.340 0.011 0.000 0.286 306 Q C -1.821 174.169 176.000 -0.017 0.000 1.103 306 Q CA -0.741 55.020 55.803 -0.069 0.000 0.813 306 Q CB 1.669 30.340 28.738 -0.112 0.000 1.444 306 Q HN 0.494 nan 8.270 nan 0.000 0.443 307 Y N 0.344 120.557 120.300 -0.146 0.000 2.331 307 Y HA 0.512 5.068 4.550 0.010 0.000 0.338 307 Y C -1.065 174.627 175.900 -0.348 0.000 0.992 307 Y CA -0.592 57.391 58.100 -0.195 0.000 1.121 307 Y CB 1.045 39.425 38.460 -0.133 0.000 1.184 307 Y HN 0.289 nan 8.280 nan 0.000 0.469 308 V N 7.145 126.609 119.914 -0.749 0.000 2.540 308 V HA 0.421 4.548 4.120 0.011 0.000 0.302 308 V C -0.814 174.658 176.094 -1.037 0.000 1.035 308 V CA -0.975 60.786 62.300 -0.899 0.000 0.873 308 V CB 1.588 32.967 31.823 -0.740 0.000 0.992 308 V HN 0.596 nan 8.190 nan 0.000 0.428 309 V N 4.837 124.099 119.914 -1.088 0.000 2.398 309 V HA 0.478 4.605 4.120 0.011 0.000 0.286 309 V C -0.741 174.747 176.094 -1.009 0.000 1.026 309 V CA -0.376 61.414 62.300 -0.851 0.000 0.868 309 V CB 1.417 32.899 31.823 -0.568 0.000 0.982 309 V HN 0.686 nan 8.190 nan 0.000 0.443 310 F N 3.042 122.294 119.950 -1.162 0.000 2.313 310 F HA 0.410 4.944 4.527 0.010 0.000 0.369 310 F C 0.278 175.539 175.800 -0.898 0.000 1.109 310 F CA -0.634 56.448 58.000 -1.530 0.000 1.132 310 F CB 0.932 38.229 39.000 -2.838 0.000 1.291 310 F HN 0.411 nan 8.300 nan 0.000 0.496 311 D N 1.263 121.572 120.400 -0.151 0.000 2.349 311 D HA 0.132 4.778 4.640 0.011 0.000 0.232 311 D C 1.039 177.596 176.300 0.429 0.000 1.071 311 D CA -0.188 53.899 54.000 0.144 0.000 0.832 311 D CB 1.540 42.403 40.800 0.104 0.000 1.086 311 D HN 0.418 nan 8.370 nan 0.000 0.504 312 S N 2.445 118.447 115.700 0.504 0.000 2.474 312 S HA -0.140 4.337 4.470 0.011 0.000 0.235 312 S C 0.699 175.483 174.600 0.307 0.000 0.997 312 S CA 0.052 58.566 58.200 0.523 0.000 0.949 312 S CB -0.080 63.460 63.200 0.567 0.000 0.766 312 S HN 0.472 nan 8.310 nan 0.000 0.517 313 D N 0.750 121.281 120.400 0.218 0.000 2.336 313 D HA 0.506 5.153 4.640 0.011 0.000 0.249 313 D C 0.899 177.255 176.300 0.094 0.000 1.213 313 D CA 0.910 54.980 54.000 0.118 0.000 0.870 313 D CB 0.313 41.157 40.800 0.074 0.000 1.076 313 D HN 0.295 nan 8.370 nan 0.000 0.483 314 G N 4.258 113.107 108.800 0.081 0.000 2.483 314 G HA2 -0.137 3.829 3.960 0.011 0.000 0.196 314 G HA3 -0.137 3.829 3.960 0.011 0.000 0.196 314 G C -1.985 172.947 174.900 0.053 0.000 2.335 314 G CA -0.162 44.974 45.100 0.060 0.000 1.576 314 G HN 0.627 nan 8.290 nan 0.000 0.499 315 P HA 0.540 nan 4.420 nan 0.000 0.277 315 P C -0.777 176.650 177.300 0.211 0.000 1.271 315 P CA 0.084 63.305 63.100 0.202 0.000 0.795 315 P CB 1.137 32.984 31.700 0.246 0.000 1.101 316 Q N -0.803 119.170 119.800 0.288 0.000 2.630 316 Q HA 0.673 5.019 4.340 0.011 0.000 0.295 316 Q C -1.728 174.363 176.000 0.151 0.000 0.944 316 Q CA -1.077 54.858 55.803 0.220 0.000 0.766 316 Q CB 1.203 30.045 28.738 0.173 0.000 1.471 316 Q HN 0.273 nan 8.270 nan 0.000 0.416 317 L N 0.603 121.806 121.223 -0.034 0.000 2.365 317 L HA 0.818 5.165 4.340 0.011 0.000 0.273 317 L C -0.191 176.241 176.870 -0.730 0.000 1.000 317 L CA -0.818 53.695 54.840 -0.544 0.000 0.819 317 L CB 2.256 43.858 42.059 -0.761 0.000 1.284 317 L HN 0.899 nan 8.230 nan 0.000 0.418 318 G N 1.889 110.013 108.800 -1.128 0.000 2.416 318 G HA2 0.733 4.699 3.960 0.011 0.000 0.329 318 G HA3 0.733 4.699 3.960 0.011 0.000 0.329 318 G C -1.445 172.645 174.900 -1.350 0.000 1.173 318 G CA -0.244 43.979 45.100 -1.463 0.000 0.929 318 G HN 0.281 nan 8.290 nan 0.000 0.475 319 F N 0.331 119.781 119.950 -0.833 0.000 2.576 319 F HA 0.798 5.331 4.527 0.010 0.000 0.313 319 F C 0.347 175.646 175.800 -0.835 0.000 1.078 319 F CA -0.626 56.959 58.000 -0.691 0.000 0.921 319 F CB 2.898 41.606 39.000 -0.487 0.000 1.232 319 F HN 0.755 nan 8.300 nan 0.000 0.459 320 A N 2.270 124.873 122.820 -0.362 0.000 2.604 320 A HA 0.807 5.134 4.320 0.011 0.000 0.295 320 A C -3.196 174.395 177.584 0.012 0.000 1.067 320 A CA -1.825 50.029 52.037 -0.305 0.000 0.683 320 A CB 1.631 20.397 19.000 -0.389 0.000 1.281 320 A HN 0.353 nan 8.150 nan 0.000 0.407 321 P HA 0.175 nan 4.420 nan 0.000 0.268 321 P C -0.540 176.824 177.300 0.106 0.000 1.204 321 P CA 0.135 63.307 63.100 0.120 0.000 0.768 321 P CB 0.411 32.181 31.700 0.117 0.000 0.842 322 Q N 1.208 121.053 119.800 0.075 0.000 2.364 322 Q HA 0.351 4.697 4.340 0.011 0.000 0.267 322 Q C 0.351 176.375 176.000 0.039 0.000 0.999 322 Q CA -0.155 55.691 55.803 0.072 0.000 0.886 322 Q CB 0.657 29.425 28.738 0.051 0.000 1.243 322 Q HN 0.513 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.824 122.820 0.007 0.000 2.254 323 A HA 0.000 4.327 4.320 0.011 0.000 0.244 323 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 323 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486