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 2f2p_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTAXXXX DATA SEQUENCE XXAAARKEVI RNKIRAIGKM ARVFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.015 0.000 2.045 2 D CA 0.000 54.007 54.000 0.011 0.000 0.868 2 D CB 0.000 40.803 40.800 0.004 0.000 0.688 3 Q N -0.052 119.760 119.800 0.020 0.000 2.677 3 Q HA 0.533 4.873 4.340 0.001 0.000 0.187 3 Q C -0.544 175.477 176.000 0.035 0.000 1.146 3 Q CA -0.439 55.378 55.803 0.023 0.000 1.224 3 Q CB 1.179 29.931 28.738 0.023 0.000 1.268 3 Q HN 0.113 nan 8.270 nan 0.000 0.674 4 L N 0.730 121.978 121.223 0.041 0.000 2.753 4 L HA 0.276 4.617 4.340 0.001 0.000 0.259 4 L C -1.285 175.622 176.870 0.062 0.000 0.958 4 L CA 0.001 54.879 54.840 0.063 0.000 0.955 4 L CB 1.905 43.999 42.059 0.059 0.000 1.317 4 L HN 0.901 nan 8.230 nan 0.000 0.436 5 T N -0.190 114.406 114.554 0.069 0.000 2.916 5 T HA 0.161 4.512 4.350 0.001 0.000 0.303 5 T C 0.924 175.663 174.700 0.064 0.000 1.025 5 T CA 0.129 62.262 62.100 0.055 0.000 1.142 5 T CB 1.074 69.969 68.868 0.045 0.000 0.947 5 T HN 0.744 nan 8.240 nan 0.000 0.544 6 E N 0.880 121.108 120.200 0.047 0.000 2.333 6 E HA -0.187 4.163 4.350 0.001 0.000 0.198 6 E C 1.871 178.502 176.600 0.051 0.000 1.007 6 E CA 1.017 57.445 56.400 0.047 0.000 0.845 6 E CB 0.093 29.811 29.700 0.030 0.000 0.766 6 E HN 0.859 nan 8.360 nan 0.000 0.507 7 E N 0.433 120.658 120.200 0.041 0.000 2.014 7 E HA -0.242 4.108 4.350 0.001 0.000 0.190 7 E C 2.064 178.680 176.600 0.027 0.000 0.980 7 E CA 0.840 57.256 56.400 0.027 0.000 0.807 7 E CB -0.170 29.536 29.700 0.011 0.000 0.770 7 E HN 0.292 nan 8.360 nan 0.000 0.451 8 Q N 0.105 119.922 119.800 0.027 0.000 2.242 8 Q HA -0.208 4.132 4.340 0.001 0.000 0.211 8 Q C 2.123 178.187 176.000 0.106 0.000 0.992 8 Q CA 1.495 57.299 55.803 0.001 0.000 0.889 8 Q CB -0.022 28.775 28.738 0.098 0.000 0.913 8 Q HN 0.333 nan 8.270 nan 0.000 0.422 9 I N 0.247 120.949 120.570 0.220 0.000 2.193 9 I HA -0.199 3.971 4.170 0.001 0.000 0.240 9 I C 2.403 178.683 176.117 0.272 0.000 1.084 9 I CA 1.365 62.864 61.300 0.331 0.000 1.365 9 I CB -1.688 36.419 38.000 0.179 0.000 1.064 9 I HN 0.286 nan 8.210 nan 0.000 0.410 10 A N 0.247 123.154 122.820 0.144 0.000 1.958 10 A HA -0.265 4.055 4.320 0.001 0.000 0.221 10 A C 2.255 179.910 177.584 0.120 0.000 1.178 10 A CA 2.002 54.109 52.037 0.117 0.000 0.642 10 A CB -0.723 18.316 19.000 0.065 0.000 0.816 10 A HN 0.507 nan 8.150 nan 0.000 0.453 11 E N -1.309 118.907 120.200 0.027 0.000 2.072 11 E HA -0.143 4.207 4.350 0.001 0.000 0.191 11 E C 1.628 178.231 176.600 0.005 0.000 0.985 11 E CA 1.297 57.655 56.400 -0.070 0.000 0.801 11 E CB -0.245 29.287 29.700 -0.280 0.000 0.750 11 E HN 0.772 nan 8.360 nan 0.000 0.452 12 F N 0.699 120.785 119.950 0.227 0.000 2.293 12 F HA -0.112 4.416 4.527 0.000 0.000 0.300 12 F C 2.354 178.434 175.800 0.467 0.000 1.086 12 F CA 0.618 58.798 58.000 0.300 0.000 1.375 12 F CB 0.066 39.237 39.000 0.285 0.000 1.045 12 F HN -0.108 nan 8.300 nan 0.000 0.516 13 K N 0.913 121.686 120.400 0.621 0.000 2.057 13 K HA -0.187 4.133 4.320 0.001 0.000 0.206 13 K C 1.904 178.767 176.600 0.438 0.000 1.050 13 K CA 1.396 58.027 56.287 0.573 0.000 0.935 13 K CB -0.212 32.480 32.500 0.320 0.000 0.715 13 K HN 0.044 nan 8.250 nan 0.000 0.439 14 E N -0.133 120.246 120.200 0.299 0.000 2.077 14 E HA -0.094 4.257 4.350 0.001 0.000 0.193 14 E C 1.671 178.414 176.600 0.238 0.000 0.989 14 E CA 1.503 58.029 56.400 0.210 0.000 0.800 14 E CB -0.322 29.455 29.700 0.128 0.000 0.746 14 E HN 0.377 nan 8.360 nan 0.000 0.452 15 A N -0.226 122.793 122.820 0.331 0.000 1.898 15 A HA -0.140 4.181 4.320 0.001 0.000 0.216 15 A C 2.190 180.001 177.584 0.379 0.000 1.181 15 A CA 1.336 53.632 52.037 0.431 0.000 0.620 15 A CB -0.967 18.411 19.000 0.629 0.000 0.819 15 A HN 0.457 nan 8.150 nan 0.000 0.442 16 F N 1.584 121.627 119.950 0.155 0.000 2.134 16 F HA -0.211 4.316 4.527 0.001 0.000 0.299 16 F C 2.798 178.576 175.800 -0.036 0.000 1.097 16 F CA 2.072 59.918 58.000 -0.256 0.000 1.264 16 F CB -0.064 38.901 39.000 -0.059 0.000 1.001 16 F HN 0.329 nan 8.300 nan 0.000 0.479 17 S N 0.125 115.941 115.700 0.194 0.000 2.474 17 S HA -0.165 4.305 4.470 0.001 0.000 0.235 17 S C 2.084 176.661 174.600 -0.039 0.000 0.997 17 S CA 0.934 59.179 58.200 0.076 0.000 0.949 17 S CB -0.853 62.432 63.200 0.141 0.000 0.766 17 S HN 0.565 nan 8.310 nan 0.000 0.517 18 L N -0.915 120.287 121.223 -0.036 0.000 2.141 18 L HA 0.035 4.376 4.340 0.001 0.000 0.209 18 L C 1.894 178.565 176.870 -0.333 0.000 1.094 18 L CA 1.484 56.231 54.840 -0.155 0.000 0.763 18 L CB -0.206 41.773 42.059 -0.133 0.000 0.908 18 L HN 0.353 nan 8.230 nan 0.000 0.437 19 F N -0.799 118.957 119.950 -0.322 0.000 2.243 19 F HA -0.024 4.503 4.527 0.000 0.000 0.287 19 F C 1.209 176.787 175.800 -0.370 0.000 1.067 19 F CA 0.047 57.828 58.000 -0.365 0.000 1.304 19 F CB -0.194 38.485 39.000 -0.535 0.000 1.087 19 F HN -0.058 nan 8.300 nan 0.000 0.513 20 D N 1.418 121.616 120.400 -0.337 0.000 2.385 20 D HA -0.001 4.639 4.640 0.001 0.000 0.260 20 D C 0.837 177.062 176.300 -0.126 0.000 1.326 20 D CA 0.376 54.206 54.000 -0.284 0.000 1.023 20 D CB 0.368 40.922 40.800 -0.410 0.000 1.083 20 D HN 0.243 nan 8.370 nan 0.000 0.517 21 K N 1.834 122.180 120.400 -0.090 0.000 2.007 21 K HA -0.131 4.190 4.320 0.001 0.000 0.206 21 K C 1.395 177.978 176.600 -0.028 0.000 1.047 21 K CA 1.449 57.701 56.287 -0.058 0.000 0.937 21 K CB 0.032 32.498 32.500 -0.057 0.000 0.718 21 K HN 0.387 nan 8.250 nan 0.000 0.438 22 D N -0.104 120.285 120.400 -0.019 0.000 2.350 22 D HA -0.048 4.593 4.640 0.001 0.000 0.216 22 D C 0.878 177.188 176.300 0.017 0.000 0.968 22 D CA 0.858 54.857 54.000 -0.001 0.000 0.894 22 D CB -0.332 40.470 40.800 0.002 0.000 0.909 22 D HN 0.289 nan 8.370 nan 0.000 0.520 23 G N 1.348 110.162 108.800 0.023 0.000 2.314 23 G HA2 -0.275 3.685 3.960 0.001 0.000 0.292 23 G HA3 -0.275 3.685 3.960 0.001 0.000 0.292 23 G C 0.260 175.209 174.900 0.081 0.000 1.059 23 G CA 0.535 45.673 45.100 0.064 0.000 0.982 23 G HN 0.607 nan 8.290 nan 0.000 0.505 24 D N -1.690 118.759 120.400 0.081 0.000 2.369 24 D HA 0.394 5.034 4.640 0.001 0.000 0.211 24 D C 1.809 178.183 176.300 0.123 0.000 1.077 24 D CA 0.634 54.682 54.000 0.080 0.000 0.842 24 D CB -0.116 40.717 40.800 0.056 0.000 0.947 24 D HN 1.477 nan 8.370 nan 0.000 0.509 25 G N -0.357 108.570 108.800 0.211 0.000 2.176 25 G HA2 -0.204 3.757 3.960 0.001 0.000 0.232 25 G HA3 -0.204 3.757 3.960 0.001 0.000 0.232 25 G C 0.382 175.528 174.900 0.410 0.000 0.986 25 G CA 0.347 45.637 45.100 0.317 0.000 0.643 25 G HN 0.838 nan 8.290 nan 0.000 0.522 26 T N -1.337 113.377 114.554 0.267 0.000 2.916 26 T HA 0.759 5.109 4.350 0.001 0.000 0.292 26 T C -0.339 174.390 174.700 0.048 0.000 1.055 26 T CA -0.876 61.352 62.100 0.214 0.000 1.009 26 T CB 2.691 71.631 68.868 0.121 0.000 1.118 26 T HN 0.484 nan 8.240 nan 0.000 0.497 27 I N 3.009 123.578 120.570 -0.001 0.000 2.359 27 I HA 0.293 4.463 4.170 0.001 0.000 0.284 27 I C 0.789 176.886 176.117 -0.034 0.000 1.018 27 I CA -0.687 60.550 61.300 -0.105 0.000 1.173 27 I CB 1.399 39.261 38.000 -0.230 0.000 1.326 27 I HN 0.905 nan 8.210 nan 0.000 0.462 28 T N 0.274 114.816 114.554 -0.019 0.000 2.899 28 T HA 0.158 4.508 4.350 0.001 0.000 0.284 28 T C 1.507 176.210 174.700 0.005 0.000 1.004 28 T CA -0.257 61.842 62.100 -0.001 0.000 1.043 28 T CB 1.326 70.195 68.868 0.002 0.000 1.013 28 T HN 0.696 nan 8.240 nan 0.000 0.518 29 T N -0.139 114.421 114.554 0.010 0.000 2.624 29 T HA -0.269 4.081 4.350 0.001 0.000 0.268 29 T C 1.827 176.539 174.700 0.020 0.000 1.041 29 T CA 1.555 63.665 62.100 0.017 0.000 1.159 29 T CB -0.645 68.232 68.868 0.014 0.000 0.863 29 T HN 0.684 nan 8.240 nan 0.000 0.434 30 K N 1.776 122.183 120.400 0.011 0.000 2.032 30 K HA -0.241 4.080 4.320 0.001 0.000 0.218 30 K C 2.292 178.896 176.600 0.008 0.000 1.054 30 K CA 2.285 58.576 56.287 0.007 0.000 0.941 30 K CB -0.629 31.872 32.500 0.000 0.000 0.720 30 K HN 0.649 nan 8.250 nan 0.000 0.449 31 E N 0.170 120.374 120.200 0.006 0.000 2.070 31 E HA -0.228 4.122 4.350 0.001 0.000 0.197 31 E C 2.156 178.792 176.600 0.059 0.000 1.004 31 E CA 1.521 57.925 56.400 0.006 0.000 0.805 31 E CB -0.291 29.403 29.700 -0.010 0.000 0.744 31 E HN 0.330 nan 8.360 nan 0.000 0.451 32 L N 0.489 121.776 121.223 0.106 0.000 2.042 32 L HA -0.168 4.172 4.340 0.001 0.000 0.210 32 L C 2.414 179.357 176.870 0.123 0.000 1.076 32 L CA 1.509 56.467 54.840 0.198 0.000 0.749 32 L CB -0.591 41.541 42.059 0.121 0.000 0.893 32 L HN 0.241 nan 8.230 nan 0.000 0.432 33 G N -1.506 107.329 108.800 0.058 0.000 2.421 33 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 33 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 33 G C 1.439 176.342 174.900 0.004 0.000 1.171 33 G CA 1.127 46.245 45.100 0.031 0.000 0.775 33 G HN 0.314 nan 8.290 nan 0.000 0.543 34 T N 0.868 115.413 114.554 -0.014 0.000 2.653 34 T HA -0.171 4.179 4.350 0.001 0.000 0.268 34 T C 2.516 177.170 174.700 -0.076 0.000 1.035 34 T CA 1.524 63.598 62.100 -0.043 0.000 1.154 34 T CB -0.344 68.490 68.868 -0.056 0.000 0.862 34 T HN 0.062 nan 8.240 nan 0.000 0.441 35 V N 0.812 120.656 119.914 -0.117 0.000 2.270 35 V HA -0.158 3.963 4.120 0.001 0.000 0.245 35 V C 2.489 178.520 176.094 -0.106 0.000 1.043 35 V CA 1.653 63.820 62.300 -0.221 0.000 1.014 35 V CB -0.579 30.907 31.823 -0.561 0.000 0.645 35 V HN 0.339 nan 8.190 nan 0.000 0.447 36 M N -0.227 119.367 119.600 -0.010 0.000 2.089 36 M HA -0.204 4.277 4.480 0.001 0.000 0.257 36 M C 2.214 178.515 176.300 0.002 0.000 1.071 36 M CA 1.894 57.213 55.300 0.031 0.000 1.096 36 M CB -0.755 31.883 32.600 0.063 0.000 1.330 36 M HN 0.162 nan 8.290 nan 0.000 0.403 37 R N -1.862 118.632 120.500 -0.010 0.000 2.075 37 R HA -0.094 4.246 4.340 0.001 0.000 0.232 37 R C 2.394 178.680 176.300 -0.024 0.000 1.126 37 R CA 1.588 57.680 56.100 -0.013 0.000 0.963 37 R CB -0.733 29.558 30.300 -0.015 0.000 0.858 37 R HN 0.371 nan 8.270 nan 0.000 0.435 38 S N 0.558 116.232 115.700 -0.043 0.000 2.442 38 S HA -0.025 4.445 4.470 0.001 0.000 0.236 38 S C 1.740 176.316 174.600 -0.040 0.000 1.007 38 S CA 0.845 59.014 58.200 -0.051 0.000 0.965 38 S CB 0.031 63.183 63.200 -0.080 0.000 0.773 38 S HN 0.216 nan 8.310 nan 0.000 0.504 39 L N -1.159 120.045 121.223 -0.031 0.000 2.253 39 L HA 0.345 4.685 4.340 0.001 0.000 0.205 39 L C 1.985 178.853 176.870 -0.003 0.000 1.078 39 L CA 0.759 55.590 54.840 -0.015 0.000 0.805 39 L CB -0.203 41.856 42.059 -0.000 0.000 0.963 39 L HN 0.529 nan 8.230 nan 0.000 0.459 40 G N -1.557 107.243 108.800 -0.000 0.000 3.979 40 G HA2 -0.047 3.914 3.960 0.001 0.000 0.113 40 G HA3 -0.047 3.914 3.960 0.001 0.000 0.113 40 G C -0.468 174.435 174.900 0.006 0.000 1.904 40 G CA -0.585 44.517 45.100 0.003 0.000 0.982 40 G HN 0.158 nan 8.290 nan 0.000 0.300 41 Q N 0.394 120.202 119.800 0.012 0.000 2.616 41 Q HA 0.369 4.709 4.340 0.001 0.000 0.269 41 Q C 0.088 176.095 176.000 0.012 0.000 1.148 41 Q CA 1.146 56.957 55.803 0.014 0.000 1.003 41 Q CB 0.275 29.026 28.738 0.022 0.000 1.322 41 Q HN 0.512 nan 8.270 nan 0.000 0.518 42 N N 0.174 118.881 118.700 0.011 0.000 2.646 42 N HA 0.234 4.975 4.740 0.001 0.000 0.303 42 N C -2.590 172.927 175.510 0.012 0.000 1.921 42 N CA -1.160 51.895 53.050 0.009 0.000 0.872 42 N CB 0.435 38.925 38.487 0.005 0.000 1.327 42 N HN 0.385 nan 8.380 nan 0.000 0.492 43 P HA 0.012 nan 4.420 nan 0.000 0.266 43 P C 0.022 177.331 177.300 0.015 0.000 1.193 43 P CA 0.109 63.219 63.100 0.018 0.000 0.770 43 P CB 0.897 32.612 31.700 0.025 0.000 0.836 44 T N -0.156 114.405 114.554 0.013 0.000 2.913 44 T HA 0.063 4.413 4.350 0.001 0.000 0.287 44 T C 1.352 176.059 174.700 0.012 0.000 1.008 44 T CA -0.280 61.826 62.100 0.011 0.000 1.067 44 T CB 0.666 69.539 68.868 0.009 0.000 0.996 44 T HN 0.494 nan 8.240 nan 0.000 0.513 45 E N 2.570 122.776 120.200 0.010 0.000 2.253 45 E HA -0.185 4.166 4.350 0.001 0.000 0.202 45 E C 1.786 178.393 176.600 0.010 0.000 1.014 45 E CA 2.178 58.584 56.400 0.010 0.000 0.823 45 E CB -0.529 29.175 29.700 0.008 0.000 0.736 45 E HN 0.710 nan 8.360 nan 0.000 0.478 46 A N 0.323 123.149 122.820 0.009 0.000 1.850 46 A HA -0.080 4.240 4.320 0.001 0.000 0.212 46 A C 2.050 179.641 177.584 0.011 0.000 1.208 46 A CA 1.235 53.277 52.037 0.009 0.000 0.609 46 A CB -0.528 18.476 19.000 0.008 0.000 0.860 46 A HN 0.312 nan 8.150 nan 0.000 0.448 47 E N 0.018 120.225 120.200 0.012 0.000 2.171 47 E HA -0.208 4.142 4.350 0.001 0.000 0.197 47 E C 1.896 178.506 176.600 0.017 0.000 0.997 47 E CA 1.236 57.644 56.400 0.014 0.000 0.810 47 E CB -0.360 29.349 29.700 0.015 0.000 0.738 47 E HN 0.608 nan 8.360 nan 0.000 0.467 48 L N 0.711 121.946 121.223 0.019 0.000 1.994 48 L HA -0.234 4.107 4.340 0.001 0.000 0.208 48 L C 2.655 179.536 176.870 0.018 0.000 1.071 48 L CA 1.007 55.861 54.840 0.023 0.000 0.745 48 L CB -0.436 41.638 42.059 0.025 0.000 0.892 48 L HN 0.126 nan 8.230 nan 0.000 0.431 49 Q N 0.163 119.971 119.800 0.014 0.000 2.173 49 Q HA -0.248 4.093 4.340 0.001 0.000 0.208 49 Q C 1.797 177.803 176.000 0.009 0.000 0.989 49 Q CA 1.708 57.517 55.803 0.011 0.000 0.872 49 Q CB -0.462 28.282 28.738 0.009 0.000 0.909 49 Q HN 0.606 nan 8.270 nan 0.000 0.420 50 D N -0.050 120.356 120.400 0.009 0.000 2.144 50 D HA -0.139 4.501 4.640 0.001 0.000 0.199 50 D C 1.956 178.259 176.300 0.006 0.000 0.984 50 D CA 1.009 55.014 54.000 0.007 0.000 0.834 50 D CB -0.213 40.592 40.800 0.008 0.000 0.955 50 D HN 0.323 nan 8.370 nan 0.000 0.465 51 M N 0.216 119.821 119.600 0.009 0.000 2.132 51 M HA -0.111 4.370 4.480 0.001 0.000 0.263 51 M C 2.177 178.478 176.300 0.001 0.000 1.065 51 M CA 0.889 56.193 55.300 0.006 0.000 1.122 51 M CB -0.037 32.571 32.600 0.013 0.000 1.365 51 M HN -0.021 nan 8.290 nan 0.000 0.411 52 I N 0.966 121.539 120.570 0.004 0.000 2.113 52 I HA -0.299 3.871 4.170 0.001 0.000 0.238 52 I C 2.017 178.136 176.117 0.004 0.000 1.070 52 I CA 1.573 62.875 61.300 0.004 0.000 1.332 52 I CB -1.913 36.092 38.000 0.007 0.000 1.044 52 I HN 0.348 nan 8.210 nan 0.000 0.402 53 N N 1.156 119.858 118.700 0.004 0.000 2.060 53 N HA -0.280 4.461 4.740 0.001 0.000 0.195 53 N C 1.754 177.264 175.510 -0.001 0.000 1.028 53 N CA 1.573 54.625 53.050 0.002 0.000 0.861 53 N CB -0.676 37.813 38.487 0.002 0.000 1.029 53 N HN 0.507 nan 8.380 nan 0.000 0.428 54 E N 0.667 120.865 120.200 -0.004 0.000 2.331 54 E HA -0.137 4.213 4.350 0.001 0.000 0.199 54 E C 1.338 177.930 176.600 -0.013 0.000 1.008 54 E CA 1.112 57.507 56.400 -0.008 0.000 0.843 54 E CB 0.266 29.960 29.700 -0.010 0.000 0.761 54 E HN 0.383 nan 8.360 nan 0.000 0.507 55 V N -2.968 116.940 119.914 -0.010 0.000 3.562 55 V HA 0.133 4.253 4.120 0.001 0.000 0.270 55 V C 0.599 176.692 176.094 -0.002 0.000 1.418 55 V CA -0.087 62.205 62.300 -0.013 0.000 1.033 55 V CB 0.394 32.206 31.823 -0.017 0.000 0.820 55 V HN -0.072 nan 8.190 nan 0.000 0.441 56 D N 2.194 122.597 120.400 0.004 0.000 2.426 56 D HA 0.300 4.940 4.640 0.001 0.000 0.271 56 D C 1.399 177.703 176.300 0.006 0.000 1.376 56 D CA 0.885 54.891 54.000 0.010 0.000 1.149 56 D CB 1.115 41.922 40.800 0.011 0.000 1.118 56 D HN 0.471 nan 8.370 nan 0.000 0.529 57 A N 3.668 126.492 122.820 0.006 0.000 1.902 57 A HA -0.209 4.111 4.320 0.001 0.000 0.217 57 A C 1.675 179.262 177.584 0.005 0.000 1.181 57 A CA 1.703 53.741 52.037 0.002 0.000 0.623 57 A CB -0.149 18.851 19.000 0.001 0.000 0.818 57 A HN 0.594 nan 8.150 nan 0.000 0.443 58 D N -2.571 117.835 120.400 0.010 0.000 2.350 58 D HA 0.304 4.945 4.640 0.001 0.000 0.213 58 D C 1.076 177.383 176.300 0.011 0.000 1.031 58 D CA 0.727 54.733 54.000 0.010 0.000 0.861 58 D CB -0.590 40.219 40.800 0.014 0.000 0.926 58 D HN 0.722 nan 8.370 nan 0.000 0.520 59 G N 1.617 110.424 108.800 0.011 0.000 2.323 59 G HA2 -0.353 3.608 3.960 0.001 0.000 0.292 59 G HA3 -0.353 3.608 3.960 0.001 0.000 0.292 59 G C 0.470 175.378 174.900 0.013 0.000 1.040 59 G CA 0.530 45.637 45.100 0.011 0.000 0.942 59 G HN 0.618 nan 8.290 nan 0.000 0.506 60 N N -0.549 118.161 118.700 0.017 0.000 2.268 60 N HA 0.407 5.147 4.740 0.001 0.000 0.204 60 N C 1.725 177.247 175.510 0.019 0.000 1.124 60 N CA 0.767 53.828 53.050 0.018 0.000 0.838 60 N CB 0.242 38.742 38.487 0.022 0.000 0.994 60 N HN 1.504 nan 8.380 nan 0.000 0.489 61 G N -0.497 108.314 108.800 0.018 0.000 2.383 61 G HA2 -0.332 3.628 3.960 0.001 0.000 0.229 61 G HA3 -0.332 3.628 3.960 0.001 0.000 0.229 61 G C 0.378 175.290 174.900 0.020 0.000 1.089 61 G CA 0.592 45.702 45.100 0.017 0.000 0.640 61 G HN 0.798 nan 8.290 nan 0.000 0.510 62 T N -0.107 114.464 114.554 0.028 0.000 2.884 62 T HA 0.752 5.102 4.350 0.001 0.000 0.277 62 T C 0.015 174.743 174.700 0.047 0.000 0.976 62 T CA -0.668 61.453 62.100 0.034 0.000 0.956 62 T CB 2.098 70.992 68.868 0.043 0.000 1.113 62 T HN 0.423 nan 8.240 nan 0.000 0.554 63 I N 2.814 123.420 120.570 0.061 0.000 2.355 63 I HA 0.341 4.511 4.170 0.001 0.000 0.288 63 I C -0.308 175.928 176.117 0.198 0.000 0.999 63 I CA -0.973 60.385 61.300 0.097 0.000 1.163 63 I CB 0.636 38.677 38.000 0.069 0.000 1.316 63 I HN 0.840 nan 8.210 nan 0.000 0.454 64 D N 4.119 124.626 120.400 0.179 0.000 2.388 64 D HA 0.155 4.795 4.640 0.001 0.000 0.254 64 D C 1.056 177.465 176.300 0.181 0.000 1.111 64 D CA -0.561 53.559 54.000 0.200 0.000 0.993 64 D CB 0.890 41.758 40.800 0.113 0.000 1.118 64 D HN 0.319 nan 8.370 nan 0.000 0.502 65 F N 0.717 120.555 119.950 -0.186 0.000 2.063 65 F HA -0.127 4.400 4.527 0.000 0.000 0.298 65 F C -0.689 175.056 175.800 -0.093 0.000 1.109 65 F CA 1.988 59.762 58.000 -0.377 0.000 1.212 65 F CB -0.962 37.715 39.000 -0.537 0.000 0.973 65 F HN 0.370 nan 8.300 nan 0.000 0.480 66 P HA -0.194 nan 4.420 nan 0.000 0.216 66 P C 1.034 178.320 177.300 -0.024 0.000 1.150 66 P CA 1.956 65.083 63.100 0.045 0.000 0.837 66 P CB -0.161 31.563 31.700 0.041 0.000 0.786 67 E N -0.917 119.295 120.200 0.020 0.000 2.047 67 E HA -0.148 4.202 4.350 0.001 0.000 0.191 67 E C 1.962 178.564 176.600 0.003 0.000 0.987 67 E CA 0.677 57.084 56.400 0.011 0.000 0.799 67 E CB -0.674 29.053 29.700 0.045 0.000 0.752 67 E HN 0.141 nan 8.360 nan 0.000 0.449 68 F N 1.587 121.471 119.950 -0.110 0.000 2.120 68 F HA -0.236 4.291 4.527 0.001 0.000 0.300 68 F C 1.911 177.585 175.800 -0.211 0.000 1.095 68 F CA 0.978 58.889 58.000 -0.149 0.000 1.249 68 F CB -0.233 38.735 39.000 -0.054 0.000 0.995 68 F HN -0.025 nan 8.300 nan 0.000 0.480 69 L N 0.445 121.435 121.223 -0.388 0.000 2.043 69 L HA -0.242 4.098 4.340 0.001 0.000 0.212 69 L C 2.508 179.147 176.870 -0.386 0.000 1.075 69 L CA 2.465 56.998 54.840 -0.512 0.000 0.752 69 L CB -1.528 40.289 42.059 -0.404 0.000 0.891 69 L HN 0.221 nan 8.230 nan 0.000 0.432 70 T N -1.028 113.377 114.554 -0.248 0.000 2.643 70 T HA -0.303 4.048 4.350 0.001 0.000 0.264 70 T C 1.884 176.472 174.700 -0.187 0.000 1.045 70 T CA 1.796 63.791 62.100 -0.174 0.000 1.155 70 T CB -0.324 68.479 68.868 -0.108 0.000 0.863 70 T HN 0.328 nan 8.240 nan 0.000 0.420 71 M N 0.357 119.838 119.600 -0.198 0.000 2.088 71 M HA -0.179 4.302 4.480 0.001 0.000 0.256 71 M C 2.245 178.395 176.300 -0.250 0.000 1.071 71 M CA 1.801 56.990 55.300 -0.185 0.000 1.097 71 M CB -0.272 32.235 32.600 -0.154 0.000 1.315 71 M HN 0.137 nan 8.290 nan 0.000 0.406 72 M N 0.281 119.605 119.600 -0.460 0.000 2.088 72 M HA -0.225 4.255 4.480 0.001 0.000 0.256 72 M C 2.422 178.620 176.300 -0.170 0.000 1.071 72 M CA 2.330 57.389 55.300 -0.401 0.000 1.097 72 M CB -1.728 30.549 32.600 -0.539 0.000 1.315 72 M HN 0.536 nan 8.290 nan 0.000 0.406 73 A N -0.358 122.370 122.820 -0.154 0.000 1.845 73 A HA -0.224 4.096 4.320 0.001 0.000 0.215 73 A C 2.306 179.856 177.584 -0.058 0.000 1.195 73 A CA 2.125 54.118 52.037 -0.074 0.000 0.616 73 A CB -0.890 18.059 19.000 -0.085 0.000 0.832 73 A HN 0.531 nan 8.150 nan 0.000 0.443 74 R N 0.110 120.567 120.500 -0.072 0.000 2.133 74 R HA -0.259 4.082 4.340 0.001 0.000 0.245 74 R C 2.034 178.314 176.300 -0.034 0.000 1.137 74 R CA 2.375 58.445 56.100 -0.050 0.000 0.947 74 R CB -0.370 29.896 30.300 -0.056 0.000 0.865 74 R HN 0.571 nan 8.270 nan 0.000 0.437 75 K N -0.286 120.089 120.400 -0.041 0.000 2.155 75 K HA -0.059 4.262 4.320 0.001 0.000 0.203 75 K C 2.260 178.858 176.600 -0.003 0.000 1.052 75 K CA 1.566 57.843 56.287 -0.018 0.000 0.948 75 K CB -0.073 32.418 32.500 -0.016 0.000 0.728 75 K HN 0.247 nan 8.250 nan 0.000 0.448 76 M N 0.973 120.569 119.600 -0.007 0.000 2.117 76 M HA -0.191 4.289 4.480 0.001 0.000 0.262 76 M C 2.354 178.662 176.300 0.013 0.000 1.065 76 M CA 1.543 56.849 55.300 0.010 0.000 1.114 76 M CB -0.099 32.512 32.600 0.019 0.000 1.361 76 M HN 0.054 nan 8.290 nan 0.000 0.408 77 K N 0.376 120.778 120.400 0.005 0.000 2.001 77 K HA -0.187 4.134 4.320 0.001 0.000 0.208 77 K C 1.235 177.841 176.600 0.009 0.000 1.048 77 K CA 1.953 58.244 56.287 0.006 0.000 0.932 77 K CB -0.093 32.406 32.500 -0.002 0.000 0.715 77 K HN 0.156 nan 8.250 nan 0.000 0.437 78 D N 0.386 120.788 120.400 0.005 0.000 2.104 78 D HA -0.127 4.513 4.640 0.001 0.000 0.194 78 D C 1.870 178.183 176.300 0.021 0.000 0.994 78 D CA 1.651 55.656 54.000 0.008 0.000 0.830 78 D CB -0.597 40.205 40.800 0.003 0.000 0.959 78 D HN 0.277 nan 8.370 nan 0.000 0.452 79 T N 0.873 115.441 114.554 0.023 0.000 2.708 79 T HA -0.134 4.216 4.350 0.001 0.000 0.266 79 T C 1.309 176.032 174.700 0.039 0.000 1.037 79 T CA 1.360 63.480 62.100 0.033 0.000 1.146 79 T CB -0.341 68.546 68.868 0.031 0.000 0.865 79 T HN 0.059 nan 8.240 nan 0.000 0.435 80 D N 0.705 121.126 120.400 0.034 0.000 2.123 80 D HA -0.088 4.552 4.640 0.001 0.000 0.196 80 D C 2.364 178.693 176.300 0.048 0.000 0.992 80 D CA 1.231 55.255 54.000 0.040 0.000 0.833 80 D CB -0.548 40.272 40.800 0.033 0.000 0.954 80 D HN 0.318 nan 8.370 nan 0.000 0.455 81 S N 0.184 115.908 115.700 0.040 0.000 2.348 81 S HA -0.228 4.242 4.470 0.001 0.000 0.221 81 S C 1.884 176.522 174.600 0.063 0.000 1.033 81 S CA 1.714 59.939 58.200 0.041 0.000 1.010 81 S CB -0.241 62.971 63.200 0.020 0.000 0.891 81 S HN 0.274 nan 8.310 nan 0.000 0.442 82 E N 0.125 120.363 120.200 0.064 0.000 2.209 82 E HA -0.213 4.138 4.350 0.001 0.000 0.196 82 E C 2.040 178.717 176.600 0.129 0.000 0.993 82 E CA 1.345 57.802 56.400 0.096 0.000 0.819 82 E CB -0.162 29.588 29.700 0.084 0.000 0.745 82 E HN 0.736 nan 8.360 nan 0.000 0.477 83 E N -0.030 120.231 120.200 0.102 0.000 2.051 83 E HA -0.167 4.183 4.350 0.001 0.000 0.189 83 E C 1.907 178.584 176.600 0.128 0.000 0.979 83 E CA 1.234 57.697 56.400 0.105 0.000 0.803 83 E CB 0.130 29.875 29.700 0.075 0.000 0.761 83 E HN 0.376 nan 8.360 nan 0.000 0.451 84 E N 0.149 120.420 120.200 0.119 0.000 2.150 84 E HA -0.179 4.171 4.350 0.001 0.000 0.193 84 E C 2.011 178.735 176.600 0.207 0.000 0.985 84 E CA 0.671 57.153 56.400 0.136 0.000 0.814 84 E CB -0.145 29.618 29.700 0.106 0.000 0.752 84 E HN 0.213 nan 8.360 nan 0.000 0.466 85 I N 1.711 122.416 120.570 0.225 0.000 2.226 85 I HA -0.219 3.951 4.170 0.001 0.000 0.245 85 I C 2.713 179.156 176.117 0.544 0.000 1.100 85 I CA 1.244 62.759 61.300 0.359 0.000 1.374 85 I CB -0.351 37.772 38.000 0.205 0.000 1.057 85 I HN 0.030 nan 8.210 nan 0.000 0.413 86 R N 0.257 121.002 120.500 0.409 0.000 2.066 86 R HA -0.214 4.126 4.340 0.001 0.000 0.232 86 R C 2.247 178.728 176.300 0.302 0.000 1.131 86 R CA 1.544 57.889 56.100 0.409 0.000 0.955 86 R CB -0.169 30.275 30.300 0.239 0.000 0.851 86 R HN 0.177 nan 8.270 nan 0.000 0.432 87 E N 0.279 120.608 120.200 0.216 0.000 2.085 87 E HA -0.156 4.195 4.350 0.001 0.000 0.194 87 E C 1.702 178.379 176.600 0.129 0.000 0.994 87 E CA 1.729 58.213 56.400 0.140 0.000 0.801 87 E CB -0.193 29.572 29.700 0.108 0.000 0.743 87 E HN 0.485 nan 8.360 nan 0.000 0.453 88 A N -0.331 122.620 122.820 0.218 0.000 1.933 88 A HA -0.154 4.166 4.320 0.001 0.000 0.218 88 A C 2.134 179.803 177.584 0.141 0.000 1.175 88 A CA 1.318 53.485 52.037 0.216 0.000 0.628 88 A CB -0.869 18.433 19.000 0.503 0.000 0.814 88 A HN 0.425 nan 8.150 nan 0.000 0.444 89 F N 0.528 120.428 119.950 -0.083 0.000 2.126 89 F HA -0.164 4.364 4.527 0.001 0.000 0.299 89 F C 2.370 178.097 175.800 -0.122 0.000 1.096 89 F CA 2.015 59.782 58.000 -0.390 0.000 1.255 89 F CB -0.254 38.595 39.000 -0.252 0.000 0.997 89 F HN 0.191 nan 8.300 nan 0.000 0.479 90 R N -0.072 120.442 120.500 0.023 0.000 2.091 90 R HA -0.148 4.192 4.340 0.001 0.000 0.238 90 R C 2.119 178.331 176.300 -0.145 0.000 1.136 90 R CA 1.866 57.936 56.100 -0.050 0.000 0.959 90 R CB -0.662 29.651 30.300 0.020 0.000 0.856 90 R HN 0.275 nan 8.270 nan 0.000 0.437 91 V N 0.630 120.436 119.914 -0.180 0.000 2.594 91 V HA -0.218 3.902 4.120 0.001 0.000 0.253 91 V C 1.721 177.596 176.094 -0.366 0.000 1.069 91 V CA 1.584 63.710 62.300 -0.291 0.000 1.082 91 V CB -0.460 31.122 31.823 -0.402 0.000 0.680 91 V HN 0.240 nan 8.190 nan 0.000 0.469 92 F N -0.440 119.363 119.950 -0.245 0.000 2.317 92 F HA 0.155 4.682 4.527 0.000 0.000 0.290 92 F C 1.435 177.058 175.800 -0.296 0.000 1.075 92 F CA 0.470 58.314 58.000 -0.261 0.000 1.380 92 F CB -0.196 38.606 39.000 -0.331 0.000 1.093 92 F HN 0.084 nan 8.300 nan 0.000 0.524 93 D N 1.330 121.559 120.400 -0.285 0.000 2.597 93 D HA -0.020 4.620 4.640 0.001 0.000 0.228 93 D C 1.305 177.527 176.300 -0.131 0.000 1.120 93 D CA 0.221 54.042 54.000 -0.298 0.000 1.083 93 D CB 0.082 40.552 40.800 -0.550 0.000 1.116 93 D HN -0.057 nan 8.370 nan 0.000 0.487 94 K N 1.792 122.160 120.400 -0.054 0.000 1.988 94 K HA -0.224 4.097 4.320 0.001 0.000 0.221 94 K C 1.417 178.006 176.600 -0.018 0.000 1.053 94 K CA 2.010 58.285 56.287 -0.020 0.000 0.959 94 K CB -0.618 31.894 32.500 0.020 0.000 0.728 94 K HN 0.526 nan 8.250 nan 0.000 0.447 95 D N -1.047 119.350 120.400 -0.006 0.000 2.309 95 D HA -0.057 4.583 4.640 0.001 0.000 0.212 95 D C 1.124 177.430 176.300 0.011 0.000 0.968 95 D CA 1.204 55.207 54.000 0.006 0.000 0.882 95 D CB -0.355 40.455 40.800 0.016 0.000 0.918 95 D HN 0.428 nan 8.370 nan 0.000 0.503 96 G N 0.794 109.594 108.800 -0.001 0.000 2.168 96 G HA2 -0.439 3.522 3.960 0.001 0.000 0.257 96 G HA3 -0.439 3.522 3.960 0.001 0.000 0.257 96 G C 0.717 175.652 174.900 0.058 0.000 0.997 96 G CA 0.589 45.697 45.100 0.013 0.000 0.708 96 G HN 0.740 nan 8.290 nan 0.000 0.520 97 N N -0.488 118.266 118.700 0.090 0.000 2.573 97 N HA 0.280 5.020 4.740 0.001 0.000 0.187 97 N C 1.727 177.379 175.510 0.237 0.000 1.107 97 N CA 0.753 53.897 53.050 0.156 0.000 0.918 97 N CB -0.067 38.524 38.487 0.174 0.000 0.966 97 N HN 1.467 nan 8.380 nan 0.000 0.448 98 G N -1.246 107.660 108.800 0.178 0.000 2.179 98 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 98 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 98 G C -0.386 174.446 174.900 -0.113 0.000 0.990 98 G CA 0.105 45.255 45.100 0.084 0.000 0.646 98 G HN 0.407 nan 8.290 nan 0.000 0.517 99 Y N -1.044 119.362 120.300 0.177 0.000 2.693 99 Y HA 0.795 5.345 4.550 0.000 0.000 0.331 99 Y C 0.505 176.408 175.900 0.006 0.000 1.092 99 Y CA -1.339 56.858 58.100 0.160 0.000 1.131 99 Y CB 1.559 40.078 38.460 0.098 0.000 1.318 99 Y HN 0.018 nan 8.280 nan 0.000 0.510 100 I N 1.673 122.339 120.570 0.160 0.000 2.542 100 I HA 0.200 4.370 4.170 0.001 0.000 0.278 100 I C -0.717 175.432 176.117 0.053 0.000 1.069 100 I CA -0.595 60.705 61.300 0.001 0.000 1.100 100 I CB 1.276 39.206 38.000 -0.117 0.000 1.204 100 I HN 0.593 nan 8.210 nan 0.000 0.470 101 S N 3.536 119.267 115.700 0.052 0.000 2.579 101 S HA 0.291 4.761 4.470 0.001 0.000 0.275 101 S C 1.437 176.053 174.600 0.027 0.000 1.345 101 S CA -0.056 58.168 58.200 0.042 0.000 1.031 101 S CB 1.701 64.919 63.200 0.029 0.000 0.892 101 S HN 0.699 nan 8.310 nan 0.000 0.529 102 A N 1.729 124.564 122.820 0.024 0.000 2.131 102 A HA 0.111 4.432 4.320 0.001 0.000 0.220 102 A C 2.218 179.819 177.584 0.029 0.000 1.158 102 A CA 1.612 53.660 52.037 0.018 0.000 0.665 102 A CB -1.402 17.607 19.000 0.016 0.000 0.795 102 A HN 1.222 nan 8.150 nan 0.000 0.460 103 A N -0.224 122.616 122.820 0.033 0.000 1.855 103 A HA -0.068 4.252 4.320 0.001 0.000 0.213 103 A C 1.879 179.515 177.584 0.087 0.000 1.195 103 A CA 1.356 53.421 52.037 0.046 0.000 0.610 103 A CB -0.489 18.526 19.000 0.023 0.000 0.837 103 A HN 0.559 nan 8.150 nan 0.000 0.444 104 E N -0.575 119.672 120.200 0.078 0.000 2.070 104 E HA -0.240 4.111 4.350 0.001 0.000 0.197 104 E C 1.945 178.641 176.600 0.159 0.000 1.004 104 E CA 1.429 57.901 56.400 0.119 0.000 0.805 104 E CB -0.302 29.439 29.700 0.068 0.000 0.744 104 E HN 0.456 nan 8.360 nan 0.000 0.451 105 L N 1.379 122.647 121.223 0.074 0.000 1.970 105 L HA -0.201 4.139 4.340 0.001 0.000 0.212 105 L C 2.328 179.254 176.870 0.095 0.000 1.071 105 L CA 1.888 56.742 54.840 0.023 0.000 0.751 105 L CB -0.558 41.445 42.059 -0.092 0.000 0.889 105 L HN -0.041 nan 8.230 nan 0.000 0.432 106 R N -1.776 118.771 120.500 0.078 0.000 2.103 106 R HA -0.278 4.062 4.340 0.001 0.000 0.242 106 R C 2.460 178.833 176.300 0.121 0.000 1.142 106 R CA 1.901 58.051 56.100 0.084 0.000 0.960 106 R CB -0.450 29.892 30.300 0.070 0.000 0.858 106 R HN 0.670 nan 8.270 nan 0.000 0.439 107 H N -0.005 119.098 119.070 0.055 0.000 2.276 107 H HA -0.067 4.489 4.556 0.000 0.000 0.301 107 H C 1.920 177.283 175.328 0.059 0.000 1.073 107 H CA 2.214 58.289 56.048 0.045 0.000 1.311 107 H CB -0.482 29.299 29.762 0.032 0.000 1.379 107 H HN -0.000 nan 8.280 nan 0.000 0.494 108 V N 0.834 120.652 119.914 -0.160 0.000 2.252 108 V HA -0.343 3.777 4.120 0.001 0.000 0.249 108 V C 2.631 178.670 176.094 -0.092 0.000 1.056 108 V CA 2.185 64.361 62.300 -0.206 0.000 1.022 108 V CB -0.650 31.180 31.823 0.011 0.000 0.641 108 V HN 0.467 nan 8.190 nan 0.000 0.445 109 M N -0.294 119.357 119.600 0.086 0.000 2.202 109 M HA -0.144 4.336 4.480 0.001 0.000 0.262 109 M C 2.165 178.470 176.300 0.009 0.000 1.063 109 M CA 1.932 57.282 55.300 0.083 0.000 1.097 109 M CB -1.694 30.975 32.600 0.115 0.000 1.382 109 M HN 0.436 nan 8.290 nan 0.000 0.413 110 T N 0.233 114.779 114.554 -0.013 0.000 2.896 110 T HA -0.046 4.305 4.350 0.001 0.000 0.263 110 T C 1.733 176.405 174.700 -0.047 0.000 1.050 110 T CA 0.938 63.032 62.100 -0.010 0.000 1.140 110 T CB -0.231 68.653 68.868 0.028 0.000 0.877 110 T HN 0.413 nan 8.240 nan 0.000 0.457 111 N N 1.167 119.784 118.700 -0.138 0.000 2.396 111 N HA 0.010 4.750 4.740 0.001 0.000 0.180 111 N C 1.396 176.839 175.510 -0.112 0.000 1.028 111 N CA 0.661 53.618 53.050 -0.154 0.000 0.893 111 N CB -0.056 38.221 38.487 -0.350 0.000 0.967 111 N HN 0.378 nan 8.380 nan 0.000 0.440 112 L N -0.060 121.100 121.223 -0.105 0.000 2.592 112 L HA 0.204 4.544 4.340 0.001 0.000 0.227 112 L C 1.007 177.847 176.870 -0.049 0.000 1.127 112 L CA 0.232 55.022 54.840 -0.083 0.000 0.884 112 L CB -0.120 41.887 42.059 -0.086 0.000 1.065 112 L HN 0.140 nan 8.230 nan 0.000 0.457 113 G N 0.650 109.428 108.800 -0.035 0.000 2.295 113 G HA2 -0.252 3.709 3.960 0.001 0.000 0.287 113 G HA3 -0.252 3.709 3.960 0.001 0.000 0.287 113 G C 0.676 175.570 174.900 -0.010 0.000 1.055 113 G CA 0.194 45.283 45.100 -0.019 0.000 0.922 113 G HN 0.418 nan 8.290 nan 0.000 0.503 114 E N -0.215 119.983 120.200 -0.003 0.000 2.442 114 E HA 0.051 4.401 4.350 0.001 0.000 0.195 114 E C 1.034 177.642 176.600 0.013 0.000 1.030 114 E CA 0.394 56.799 56.400 0.010 0.000 0.869 114 E CB 0.064 29.781 29.700 0.028 0.000 0.857 114 E HN 0.548 nan 8.360 nan 0.000 0.505 115 K N 0.401 120.807 120.400 0.010 0.000 5.294 115 K HA -0.166 4.154 4.320 0.001 0.000 0.344 115 K C -1.013 175.595 176.600 0.014 0.000 0.909 115 K CA 0.468 56.762 56.287 0.011 0.000 1.081 115 K CB -1.374 31.130 32.500 0.007 0.000 1.814 115 K HN 0.112 nan 8.250 nan 0.000 0.407 116 L N 1.530 122.763 121.223 0.017 0.000 2.404 116 L HA 0.356 4.696 4.340 0.001 0.000 0.272 116 L C 0.649 177.528 176.870 0.015 0.000 0.980 116 L CA -1.129 53.721 54.840 0.017 0.000 0.836 116 L CB 1.990 44.062 42.059 0.022 0.000 1.238 116 L HN 0.529 nan 8.230 nan 0.000 0.408 117 T N -2.386 112.175 114.554 0.012 0.000 2.933 117 T HA -0.025 4.325 4.350 0.001 0.000 0.306 117 T C 0.768 175.475 174.700 0.012 0.000 1.045 117 T CA -0.177 61.929 62.100 0.011 0.000 1.143 117 T CB 0.658 69.531 68.868 0.008 0.000 1.003 117 T HN 0.594 nan 8.240 nan 0.000 0.540 118 D N 1.185 121.593 120.400 0.013 0.000 2.203 118 D HA -0.129 4.511 4.640 0.001 0.000 0.199 118 D C 1.845 178.151 176.300 0.010 0.000 0.997 118 D CA 1.569 55.578 54.000 0.014 0.000 0.863 118 D CB -0.102 40.706 40.800 0.014 0.000 0.928 118 D HN 0.826 nan 8.370 nan 0.000 0.458 119 E N 1.177 121.382 120.200 0.008 0.000 2.028 119 E HA -0.192 4.158 4.350 0.001 0.000 0.191 119 E C 1.663 178.266 176.600 0.004 0.000 0.988 119 E CA 1.343 57.746 56.400 0.005 0.000 0.799 119 E CB -0.152 29.551 29.700 0.004 0.000 0.755 119 E HN 0.345 nan 8.360 nan 0.000 0.447 120 E N -0.287 119.915 120.200 0.004 0.000 2.097 120 E HA -0.196 4.154 4.350 0.001 0.000 0.196 120 E C 2.180 178.781 176.600 0.000 0.000 1.000 120 E CA 1.550 57.952 56.400 0.002 0.000 0.804 120 E CB -0.137 29.565 29.700 0.004 0.000 0.740 120 E HN 0.148 nan 8.360 nan 0.000 0.454 121 V N 1.685 121.601 119.914 0.003 0.000 2.343 121 V HA -0.259 3.862 4.120 0.001 0.000 0.247 121 V C 1.524 177.617 176.094 -0.002 0.000 1.051 121 V CA 2.206 64.506 62.300 -0.000 0.000 1.036 121 V CB -0.485 31.343 31.823 0.008 0.000 0.654 121 V HN 0.187 nan 8.190 nan 0.000 0.451 122 D N -0.376 120.025 120.400 0.002 0.000 2.144 122 D HA -0.187 4.454 4.640 0.001 0.000 0.199 122 D C 2.126 178.427 176.300 0.001 0.000 0.984 122 D CA 1.416 55.418 54.000 0.003 0.000 0.834 122 D CB -0.137 40.666 40.800 0.005 0.000 0.955 122 D HN 0.605 nan 8.370 nan 0.000 0.465 123 E N 0.404 120.604 120.200 -0.001 0.000 2.051 123 E HA -0.187 4.164 4.350 0.001 0.000 0.192 123 E C 1.984 178.580 176.600 -0.006 0.000 0.991 123 E CA 0.921 57.319 56.400 -0.003 0.000 0.799 123 E CB -0.332 29.366 29.700 -0.003 0.000 0.748 123 E HN 0.227 nan 8.360 nan 0.000 0.449 124 M N -0.008 119.586 119.600 -0.010 0.000 2.089 124 M HA -0.218 4.262 4.480 0.001 0.000 0.257 124 M C 2.034 178.326 176.300 -0.013 0.000 1.071 124 M CA 1.981 57.271 55.300 -0.017 0.000 1.096 124 M CB -0.211 32.374 32.600 -0.026 0.000 1.330 124 M HN 0.268 nan 8.290 nan 0.000 0.403 125 I N -0.973 119.593 120.570 -0.007 0.000 2.163 125 I HA -0.316 3.855 4.170 0.001 0.000 0.240 125 I C 2.619 178.742 176.117 0.011 0.000 1.081 125 I CA 1.323 62.626 61.300 0.005 0.000 1.353 125 I CB -0.722 37.283 38.000 0.008 0.000 1.054 125 I HN 0.349 nan 8.210 nan 0.000 0.407 126 R N 1.161 121.666 120.500 0.007 0.000 2.113 126 R HA -0.244 4.097 4.340 0.001 0.000 0.244 126 R C 2.206 178.509 176.300 0.005 0.000 1.142 126 R CA 2.020 58.124 56.100 0.007 0.000 0.953 126 R CB -0.219 30.083 30.300 0.004 0.000 0.860 126 R HN 0.417 nan 8.270 nan 0.000 0.438 127 E N -0.715 119.484 120.200 -0.002 0.000 2.072 127 E HA -0.164 4.186 4.350 0.001 0.000 0.191 127 E C 1.811 178.407 176.600 -0.007 0.000 0.985 127 E CA 1.165 57.560 56.400 -0.007 0.000 0.801 127 E CB -0.031 29.660 29.700 -0.015 0.000 0.750 127 E HN 0.489 nan 8.360 nan 0.000 0.452 128 A N 1.186 124.004 122.820 -0.003 0.000 2.016 128 A HA -0.110 4.210 4.320 0.001 0.000 0.217 128 A C 1.181 178.779 177.584 0.023 0.000 1.162 128 A CA 0.490 52.528 52.037 0.003 0.000 0.662 128 A CB -0.052 18.957 19.000 0.014 0.000 0.812 128 A HN 0.065 nan 8.150 nan 0.000 0.450 129 D N 1.181 121.598 120.400 0.030 0.000 2.542 129 D HA 0.050 4.690 4.640 0.001 0.000 0.242 129 D C 1.164 177.484 176.300 0.033 0.000 1.207 129 D CA -0.121 53.905 54.000 0.042 0.000 1.172 129 D CB -0.319 40.506 40.800 0.041 0.000 1.126 129 D HN 0.249 nan 8.370 nan 0.000 0.500 130 I N 2.025 122.614 120.570 0.031 0.000 2.127 130 I HA -0.271 3.899 4.170 0.001 0.000 0.241 130 I C 1.739 177.873 176.117 0.028 0.000 1.075 130 I CA 1.299 62.612 61.300 0.022 0.000 1.334 130 I CB -1.147 36.862 38.000 0.016 0.000 1.040 130 I HN 0.403 nan 8.210 nan 0.000 0.405 131 D N 0.468 120.893 120.400 0.041 0.000 2.363 131 D HA 0.062 4.702 4.640 0.001 0.000 0.220 131 D C 1.563 177.885 176.300 0.037 0.000 0.994 131 D CA 0.817 54.842 54.000 0.042 0.000 0.890 131 D CB -0.481 40.354 40.800 0.058 0.000 0.906 131 D HN 0.438 nan 8.370 nan 0.000 0.530 132 G N 1.541 110.363 108.800 0.037 0.000 2.221 132 G HA2 -0.310 3.651 3.960 0.001 0.000 0.265 132 G HA3 -0.310 3.651 3.960 0.001 0.000 0.265 132 G C 0.459 175.377 174.900 0.030 0.000 1.041 132 G CA 0.562 45.679 45.100 0.030 0.000 0.807 132 G HN 0.581 nan 8.290 nan 0.000 0.502 133 D N -1.142 119.283 120.400 0.042 0.000 2.340 133 D HA 0.366 5.006 4.640 0.001 0.000 0.220 133 D C 1.875 178.189 176.300 0.024 0.000 1.039 133 D CA 0.739 54.756 54.000 0.029 0.000 0.866 133 D CB -0.401 40.419 40.800 0.034 0.000 0.913 133 D HN 1.511 nan 8.370 nan 0.000 0.523 134 G N -0.613 108.208 108.800 0.035 0.000 2.195 134 G HA2 -0.284 3.677 3.960 0.001 0.000 0.246 134 G HA3 -0.284 3.677 3.960 0.001 0.000 0.246 134 G C 0.191 175.120 174.900 0.048 0.000 0.984 134 G CA 0.358 45.476 45.100 0.031 0.000 0.633 134 G HN 0.522 nan 8.290 nan 0.000 0.525 135 Q N -1.258 118.592 119.800 0.084 0.000 2.814 135 Q HA 0.768 5.108 4.340 0.001 0.000 0.283 135 Q C -0.868 175.236 176.000 0.174 0.000 1.071 135 Q CA -1.024 54.859 55.803 0.133 0.000 0.849 135 Q CB 2.707 31.556 28.738 0.185 0.000 1.437 135 Q HN 0.233 nan 8.270 nan 0.000 0.492 136 V N 2.332 122.373 119.914 0.211 0.000 2.407 136 V HA 0.259 4.380 4.120 0.001 0.000 0.291 136 V C -0.648 175.612 176.094 0.277 0.000 1.018 136 V CA -0.789 61.641 62.300 0.217 0.000 0.842 136 V CB 1.227 33.169 31.823 0.200 0.000 0.996 136 V HN 0.792 nan 8.190 nan 0.000 0.426 137 N N 3.385 122.200 118.700 0.193 0.000 2.448 137 N HA 0.164 4.904 4.740 0.001 0.000 0.274 137 N C 0.871 176.410 175.510 0.048 0.000 1.239 137 N CA -0.517 52.557 53.050 0.040 0.000 0.982 137 N CB 0.478 38.914 38.487 -0.084 0.000 1.199 137 N HN 0.456 nan 8.380 nan 0.000 0.576 138 Y N 0.032 120.110 120.300 -0.370 0.000 2.097 138 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 138 Y C 1.723 177.494 175.900 -0.215 0.000 1.152 138 Y CA 2.166 59.872 58.100 -0.657 0.000 1.136 138 Y CB -0.395 37.606 38.460 -0.765 0.000 0.975 138 Y HN 0.677 nan 8.280 nan 0.000 0.498 139 E N 0.448 120.545 120.200 -0.172 0.000 2.070 139 E HA -0.237 4.114 4.350 0.001 0.000 0.197 139 E C 2.053 178.567 176.600 -0.145 0.000 1.004 139 E CA 2.115 58.414 56.400 -0.170 0.000 0.805 139 E CB -0.321 29.347 29.700 -0.053 0.000 0.744 139 E HN 0.640 nan 8.360 nan 0.000 0.451 140 E N -0.713 119.456 120.200 -0.053 0.000 2.204 140 E HA -0.132 4.219 4.350 0.001 0.000 0.194 140 E C 1.758 178.361 176.600 0.005 0.000 0.989 140 E CA 0.537 56.932 56.400 -0.009 0.000 0.824 140 E CB -0.155 29.576 29.700 0.050 0.000 0.756 140 E HN 0.264 nan 8.360 nan 0.000 0.477 141 F N 0.893 120.767 119.950 -0.127 0.000 2.098 141 F HA -0.184 4.343 4.527 0.000 0.000 0.294 141 F C 2.130 177.826 175.800 -0.174 0.000 1.107 141 F CA 0.876 58.828 58.000 -0.081 0.000 1.234 141 F CB -0.121 38.917 39.000 0.062 0.000 1.002 141 F HN -0.224 nan 8.300 nan 0.000 0.472 142 V N 0.803 120.522 119.914 -0.325 0.000 2.252 142 V HA -0.391 3.729 4.120 0.001 0.000 0.249 142 V C 2.359 178.280 176.094 -0.289 0.000 1.056 142 V CA 2.453 64.520 62.300 -0.388 0.000 1.022 142 V CB -0.916 30.646 31.823 -0.434 0.000 0.641 142 V HN 0.435 nan 8.190 nan 0.000 0.445 143 Q N -1.220 118.450 119.800 -0.215 0.000 2.096 143 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 143 Q C 2.295 178.198 176.000 -0.161 0.000 0.982 143 Q CA 1.990 57.702 55.803 -0.152 0.000 0.850 143 Q CB -0.242 28.435 28.738 -0.103 0.000 0.901 143 Q HN 0.599 nan 8.270 nan 0.000 0.422 144 M N -0.400 119.081 119.600 -0.198 0.000 2.213 144 M HA -0.113 4.367 4.480 0.001 0.000 0.263 144 M C 0.943 177.103 176.300 -0.235 0.000 1.062 144 M CA 1.157 56.340 55.300 -0.197 0.000 1.105 144 M CB 0.219 32.696 32.600 -0.205 0.000 1.385 144 M HN 0.199 nan 8.290 nan 0.000 0.417 145 M N -0.654 118.751 119.600 -0.325 0.000 2.493 145 M HA 0.098 4.578 4.480 0.001 0.000 0.244 145 M C 0.698 176.893 176.300 -0.176 0.000 1.182 145 M CA 0.529 55.660 55.300 -0.281 0.000 0.981 145 M CB -0.510 31.851 32.600 -0.399 0.000 1.551 145 M HN 0.128 nan 8.290 nan 0.000 0.476 146 T N -0.912 113.553 114.554 -0.149 0.000 2.993 146 T HA 0.345 4.695 4.350 0.001 0.000 0.260 146 T C 0.871 175.523 174.700 -0.080 0.000 0.939 146 T CA 0.070 62.107 62.100 -0.104 0.000 0.886 146 T CB 0.858 69.663 68.868 -0.105 0.000 1.209 146 T HN 0.357 nan 8.240 nan 0.000 0.518 155 A N 0.186 123.001 122.820 -0.008 0.000 3.215 155 A HA 0.655 4.976 4.320 0.001 0.000 0.269 155 A C 0.366 177.944 177.584 -0.009 0.000 1.517 155 A CA 0.713 52.745 52.037 -0.007 0.000 1.221 155 A CB -1.412 17.584 19.000 -0.006 0.000 1.160 155 A HN 2.132 nan 8.150 nan 0.000 0.620 156 A N 0.638 123.452 122.820 -0.010 0.000 2.252 156 A HA 0.593 4.913 4.320 0.001 0.000 0.309 156 A C 0.788 178.366 177.584 -0.010 0.000 1.285 156 A CA -0.573 51.457 52.037 -0.012 0.000 0.900 156 A CB 0.204 19.195 19.000 -0.015 0.000 1.157 156 A HN 0.666 nan 8.150 nan 0.000 0.536 157 R N 1.282 121.776 120.500 -0.009 0.000 2.437 157 R HA 0.119 4.460 4.340 0.001 0.000 0.257 157 R C 0.423 176.718 176.300 -0.009 0.000 0.927 157 R CA 0.106 56.202 56.100 -0.007 0.000 1.078 157 R CB 0.132 30.430 30.300 -0.004 0.000 1.161 157 R HN 0.632 nan 8.270 nan 0.000 0.529 158 K N 0.258 120.650 120.400 -0.014 0.000 2.365 158 K HA -0.107 4.213 4.320 0.001 0.000 0.199 158 K C 1.500 178.087 176.600 -0.021 0.000 1.045 158 K CA 0.887 57.162 56.287 -0.019 0.000 0.962 158 K CB 0.082 32.566 32.500 -0.026 0.000 0.759 158 K HN 0.079 nan 8.250 nan 0.000 0.469 159 E N 0.518 120.707 120.200 -0.018 0.000 2.152 159 E HA -0.089 4.261 4.350 0.001 0.000 0.192 159 E C 1.536 178.130 176.600 -0.010 0.000 0.983 159 E CA 0.832 57.222 56.400 -0.017 0.000 0.818 159 E CB -0.018 29.673 29.700 -0.014 0.000 0.758 159 E HN 0.020 nan 8.360 nan 0.000 0.467 160 V N 0.380 120.291 119.914 -0.005 0.000 2.307 160 V HA -0.227 3.893 4.120 0.001 0.000 0.245 160 V C 2.233 178.331 176.094 0.007 0.000 1.045 160 V CA 1.631 63.932 62.300 0.002 0.000 1.024 160 V CB -0.449 31.375 31.823 0.003 0.000 0.651 160 V HN 0.244 nan 8.190 nan 0.000 0.449 161 I N -0.174 120.399 120.570 0.005 0.000 2.208 161 I HA -0.222 3.948 4.170 0.001 0.000 0.245 161 I C 2.632 178.758 176.117 0.015 0.000 1.097 161 I CA 1.682 62.990 61.300 0.013 0.000 1.363 161 I CB -0.561 37.440 38.000 0.002 0.000 1.051 161 I HN 0.164 nan 8.210 nan 0.000 0.413 162 R N 0.242 120.737 120.500 -0.008 0.000 2.096 162 R HA -0.146 4.194 4.340 0.001 0.000 0.235 162 R C 1.920 178.224 176.300 0.006 0.000 1.127 162 R CA 1.363 57.451 56.100 -0.019 0.000 0.968 162 R CB -0.535 29.738 30.300 -0.045 0.000 0.861 162 R HN 0.445 nan 8.270 nan 0.000 0.440 163 N N 0.622 119.327 118.700 0.010 0.000 2.331 163 N HA -0.098 4.643 4.740 0.001 0.000 0.180 163 N C 1.437 176.966 175.510 0.033 0.000 1.019 163 N CA 0.905 53.965 53.050 0.018 0.000 0.881 163 N CB 0.025 38.519 38.487 0.012 0.000 0.972 163 N HN 0.173 nan 8.380 nan 0.000 0.435 164 K N 1.038 121.463 120.400 0.041 0.000 2.025 164 K HA 0.049 4.370 4.320 0.001 0.000 0.207 164 K C 2.129 178.780 176.600 0.086 0.000 1.049 164 K CA 0.523 56.843 56.287 0.055 0.000 0.933 164 K CB -0.267 32.270 32.500 0.061 0.000 0.714 164 K HN 0.235 nan 8.250 nan 0.000 0.438 165 I N 0.875 121.517 120.570 0.121 0.000 2.252 165 I HA -0.234 3.936 4.170 0.001 0.000 0.245 165 I C 2.556 178.765 176.117 0.154 0.000 1.102 165 I CA 1.044 62.465 61.300 0.201 0.000 1.385 165 I CB -0.223 37.917 38.000 0.233 0.000 1.064 165 I HN 0.160 nan 8.210 nan 0.000 0.414 166 R N 0.736 121.291 120.500 0.091 0.000 2.105 166 R HA -0.157 4.183 4.340 0.001 0.000 0.239 166 R C 2.442 178.785 176.300 0.071 0.000 1.135 166 R CA 1.492 57.638 56.100 0.077 0.000 0.967 166 R CB -0.422 29.902 30.300 0.041 0.000 0.861 166 R HN 0.367 nan 8.270 nan 0.000 0.442 167 A N 1.412 124.265 122.820 0.056 0.000 1.858 167 A HA -0.172 4.148 4.320 0.001 0.000 0.216 167 A C 2.159 179.761 177.584 0.031 0.000 1.190 167 A CA 1.312 53.373 52.037 0.040 0.000 0.617 167 A CB -0.551 18.464 19.000 0.025 0.000 0.827 167 A HN 0.181 nan 8.150 nan 0.000 0.443 168 I N -0.132 120.453 120.570 0.026 0.000 2.151 168 I HA -0.292 3.878 4.170 0.001 0.000 0.243 168 I C 2.677 178.798 176.117 0.005 0.000 1.080 168 I CA 1.364 62.653 61.300 -0.019 0.000 1.339 168 I CB -0.587 37.386 38.000 -0.045 0.000 1.039 168 I HN 0.418 nan 8.210 nan 0.000 0.409 169 G N 0.338 109.181 108.800 0.072 0.000 2.433 169 G HA2 -0.295 3.665 3.960 0.001 0.000 0.216 169 G HA3 -0.295 3.665 3.960 0.001 0.000 0.216 169 G C 1.674 176.623 174.900 0.082 0.000 1.186 169 G CA 0.918 46.078 45.100 0.100 0.000 0.779 169 G HN 0.304 nan 8.290 nan 0.000 0.543 170 K N -0.650 119.797 120.400 0.078 0.000 2.044 170 K HA -0.126 4.194 4.320 0.001 0.000 0.210 170 K C 2.644 179.302 176.600 0.096 0.000 1.049 170 K CA 1.490 57.824 56.287 0.079 0.000 0.927 170 K CB -0.196 32.346 32.500 0.069 0.000 0.713 170 K HN 0.136 nan 8.250 nan 0.000 0.443 171 M N 0.544 120.188 119.600 0.073 0.000 2.065 171 M HA -0.131 4.350 4.480 0.001 0.000 0.259 171 M C 2.434 178.802 176.300 0.113 0.000 1.069 171 M CA 1.811 57.162 55.300 0.085 0.000 1.110 171 M CB -1.393 31.165 32.600 -0.070 0.000 1.328 171 M HN 0.297 nan 8.290 nan 0.000 0.405 172 A N -0.210 122.630 122.820 0.034 0.000 1.948 172 A HA -0.242 4.078 4.320 0.001 0.000 0.220 172 A C 2.363 180.009 177.584 0.103 0.000 1.177 172 A CA 2.242 54.304 52.037 0.041 0.000 0.636 172 A CB -0.748 18.252 19.000 -0.000 0.000 0.815 172 A HN 0.526 nan 8.150 nan 0.000 0.449 173 R N -0.708 119.856 120.500 0.106 0.000 2.056 173 R HA -0.048 4.293 4.340 0.001 0.000 0.227 173 R C 1.978 178.345 176.300 0.113 0.000 1.149 173 R CA 1.634 57.791 56.100 0.096 0.000 0.937 173 R CB -0.653 29.695 30.300 0.082 0.000 0.835 173 R HN 0.194 nan 8.270 nan 0.000 0.430 174 V N 1.028 121.025 119.914 0.139 0.000 2.313 174 V HA -0.311 3.810 4.120 0.001 0.000 0.253 174 V C 1.938 178.052 176.094 0.035 0.000 1.070 174 V CA 2.084 64.445 62.300 0.101 0.000 1.057 174 V CB -0.522 31.393 31.823 0.153 0.000 0.653 174 V HN 0.260 nan 8.190 nan 0.000 0.450 175 F N -0.464 119.485 119.950 -0.001 0.000 2.123 175 F HA 0.100 4.628 4.527 0.001 0.000 0.276 175 F C 2.038 177.835 175.800 -0.005 0.000 1.198 175 F CA 1.275 59.272 58.000 -0.004 0.000 1.102 175 F CB -0.883 38.112 39.000 -0.009 0.000 1.023 175 F HN -0.001 nan 8.300 nan 0.000 0.506 176 S N 0.000 115.837 115.700 0.228 0.000 2.498 176 S HA 0.000 4.470 4.470 0.001 0.000 0.327 176 S CA 0.000 58.266 58.200 0.109 0.000 1.107 176 S CB 0.000 63.247 63.200 0.079 0.000 0.593 176 S HN 0.000 nan 8.310 nan 0.000 0.517