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 2hyi_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDFYLRYYVG HKGKFGHEFL EFEFRPDGKL RYANNSNYKN DVMIRKEAYV DATA SEQUENCE HKSVMEELKR IIDDSEITKE DDALWPPPDR VGRQELEIVI GDEHISFTTS DATA SEQUENCE KIGSLIDVNQ SKDPEGLRVF YYLVQDLKCL VFSLIGLHFK IKPI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.670 174.600 0.117 0.000 1.055 3 S CA 0.000 58.249 58.200 0.081 0.000 1.107 3 S CB 0.000 63.234 63.200 0.057 0.000 0.593 4 D N 1.611 122.088 120.400 0.128 0.000 2.361 4 D HA 0.416 5.057 4.640 0.002 0.000 0.239 4 D C -0.826 175.631 176.300 0.263 0.000 1.200 4 D CA 0.577 54.678 54.000 0.168 0.000 0.915 4 D CB 0.546 41.425 40.800 0.132 0.000 1.170 4 D HN 0.329 nan 8.370 nan 0.000 0.444 5 F N 1.949 121.963 119.950 0.106 0.000 2.557 5 F HA 0.344 4.871 4.527 0.001 0.000 0.316 5 F C -1.764 174.149 175.800 0.189 0.000 1.141 5 F CA -0.926 57.141 58.000 0.113 0.000 0.922 5 F CB 1.118 40.154 39.000 0.060 0.000 1.194 5 F HN 0.182 nan 8.300 nan 0.000 0.443 6 Y N 7.133 127.014 120.300 -0.697 0.000 2.442 6 Y HA 0.759 5.310 4.550 0.001 0.000 0.344 6 Y C -2.313 173.167 175.900 -0.699 0.000 0.976 6 Y CA -1.191 56.584 58.100 -0.543 0.000 1.040 6 Y CB 1.743 40.071 38.460 -0.221 0.000 1.228 6 Y HN 0.729 nan 8.280 nan 0.000 0.451 7 L N 6.719 127.280 121.223 -1.104 0.000 2.464 7 L HA 0.669 5.010 4.340 0.002 0.000 0.266 7 L C -1.717 174.853 176.870 -0.500 0.000 0.965 7 L CA -0.537 53.945 54.840 -0.597 0.000 0.833 7 L CB 1.949 43.853 42.059 -0.258 0.000 1.296 7 L HN 0.793 nan 8.230 nan 0.000 0.405 8 R N 3.685 124.041 120.500 -0.240 0.000 2.564 8 R HA 0.484 4.825 4.340 0.002 0.000 0.284 8 R C -2.320 173.984 176.300 0.007 0.000 1.031 8 R CA -0.601 55.431 56.100 -0.114 0.000 0.904 8 R CB 1.577 31.846 30.300 -0.051 0.000 1.199 8 R HN 0.676 nan 8.270 nan 0.000 0.443 9 Y N 4.276 124.347 120.300 -0.380 0.000 2.462 9 Y HA 0.506 5.057 4.550 0.001 0.000 0.346 9 Y C -1.997 173.683 175.900 -0.366 0.000 0.976 9 Y CA -0.918 56.920 58.100 -0.436 0.000 1.044 9 Y CB 1.662 39.631 38.460 -0.819 0.000 1.230 9 Y HN 0.639 nan 8.280 nan 0.000 0.455 10 Y N 5.771 125.402 120.300 -1.114 0.000 2.504 10 Y HA 0.708 5.259 4.550 0.001 0.000 0.344 10 Y C -2.274 173.103 175.900 -0.871 0.000 1.023 10 Y CA -1.006 56.626 58.100 -0.782 0.000 1.020 10 Y CB 1.755 39.982 38.460 -0.389 0.000 1.282 10 Y HN 0.661 nan 8.280 nan 0.000 0.454 11 V N 5.604 124.747 119.914 -1.285 0.000 2.851 11 V HA 0.998 5.119 4.120 0.002 0.000 0.307 11 V C -0.800 174.796 176.094 -0.830 0.000 1.129 11 V CA 0.424 62.265 62.300 -0.764 0.000 0.932 11 V CB 1.483 33.172 31.823 -0.223 0.000 1.024 11 V HN 1.388 nan 8.190 nan 0.000 0.426 12 G N 4.839 113.379 108.800 -0.434 0.000 2.322 12 G HA2 0.593 4.554 3.960 0.002 0.000 0.295 12 G HA3 0.593 4.554 3.960 0.002 0.000 0.295 12 G C -1.500 173.512 174.900 0.187 0.000 1.369 12 G CA -0.020 44.986 45.100 -0.156 0.000 0.821 12 G HN 1.624 nan 8.290 nan 0.000 0.536 13 H N -1.274 117.947 119.070 0.252 0.000 2.960 13 H HA 0.695 5.252 4.556 0.002 0.000 0.323 13 H C -1.479 174.022 175.328 0.289 0.000 1.326 13 H CA -1.025 55.164 56.048 0.235 0.000 1.124 13 H CB 1.664 31.514 29.762 0.147 0.000 1.853 13 H HN 0.407 nan 8.280 nan 0.000 0.536 14 K N 0.682 121.275 120.400 0.321 0.000 2.376 14 K HA 0.602 4.923 4.320 0.002 0.000 0.257 14 K C -0.174 176.559 176.600 0.222 0.000 0.939 14 K CA -0.264 56.148 56.287 0.209 0.000 0.809 14 K CB 2.347 34.894 32.500 0.078 0.000 1.121 14 K HN 0.975 nan 8.250 nan 0.000 0.425 15 G N 0.791 109.711 108.800 0.200 0.000 2.677 15 G HA2 0.085 4.046 3.960 0.002 0.000 0.283 15 G HA3 0.085 4.046 3.960 0.002 0.000 0.283 15 G C 0.281 175.162 174.900 -0.031 0.000 1.221 15 G CA -0.531 44.626 45.100 0.095 0.000 0.851 15 G HN 0.423 nan 8.290 nan 0.000 0.504 16 K N -0.993 119.269 120.400 -0.229 0.000 2.160 16 K HA -0.051 4.270 4.320 0.002 0.000 0.206 16 K C 0.876 177.178 176.600 -0.496 0.000 1.047 16 K CA 1.688 57.685 56.287 -0.484 0.000 0.930 16 K CB -0.263 31.722 32.500 -0.858 0.000 0.720 16 K HN 0.249 nan 8.250 nan 0.000 0.450 17 F N 0.372 120.410 119.950 0.148 0.000 2.750 17 F HA 0.329 4.857 4.527 0.002 0.000 0.297 17 F C 0.997 176.866 175.800 0.115 0.000 1.138 17 F CA 0.035 58.119 58.000 0.139 0.000 1.346 17 F CB 0.461 39.591 39.000 0.218 0.000 0.965 17 F HN 0.209 nan 8.300 nan 0.000 0.514 18 G N 0.428 109.345 108.800 0.196 0.000 2.527 18 G HA2 -0.286 3.675 3.960 0.002 0.000 0.227 18 G HA3 -0.286 3.675 3.960 0.002 0.000 0.227 18 G C -0.523 174.510 174.900 0.221 0.000 1.291 18 G CA -0.524 44.683 45.100 0.178 0.000 0.904 18 G HN 0.538 nan 8.290 nan 0.000 0.577 19 H N 2.224 121.356 119.070 0.104 0.000 2.908 19 H HA 0.439 4.996 4.556 0.001 0.000 0.269 19 H C -0.018 175.366 175.328 0.093 0.000 1.303 19 H CA -0.182 55.947 56.048 0.135 0.000 1.341 19 H CB -0.201 29.692 29.762 0.218 0.000 1.519 19 H HN 0.409 nan 8.280 nan 0.000 0.505 20 E N 5.773 125.954 120.200 -0.030 0.000 2.152 20 E HA 0.168 4.519 4.350 0.002 0.000 0.285 20 E C -0.941 175.464 176.600 -0.326 0.000 1.043 20 E CA -0.380 55.836 56.400 -0.306 0.000 0.839 20 E CB 0.882 30.332 29.700 -0.417 0.000 1.069 20 E HN 0.438 nan 8.360 nan 0.000 0.399 21 F N 1.051 120.756 119.950 -0.409 0.000 2.686 21 F HA 0.594 5.122 4.527 0.001 0.000 0.311 21 F C -2.130 173.458 175.800 -0.353 0.000 1.128 21 F CA -1.579 56.150 58.000 -0.452 0.000 0.946 21 F CB 0.922 39.606 39.000 -0.525 0.000 1.336 21 F HN 0.219 nan 8.300 nan 0.000 0.457 22 L N 2.091 123.254 121.223 -0.101 0.000 2.381 22 L HA 0.735 5.076 4.340 0.002 0.000 0.274 22 L C -1.239 175.636 176.870 0.008 0.000 0.988 22 L CA -0.321 54.485 54.840 -0.056 0.000 0.824 22 L CB 1.746 43.847 42.059 0.070 0.000 1.263 22 L HN 0.936 nan 8.230 nan 0.000 0.410 23 E N 4.226 124.473 120.200 0.079 0.000 2.321 23 E HA 0.597 4.948 4.350 0.002 0.000 0.278 23 E C -2.044 174.622 176.600 0.109 0.000 0.902 23 E CA -0.609 55.808 56.400 0.027 0.000 0.758 23 E CB 1.711 31.510 29.700 0.166 0.000 1.213 23 E HN 0.490 nan 8.360 nan 0.000 0.426 24 F N 0.892 120.919 119.950 0.128 0.000 2.626 24 F HA 0.698 5.226 4.527 0.002 0.000 0.311 24 F C -1.073 174.736 175.800 0.015 0.000 1.088 24 F CA -0.933 57.113 58.000 0.078 0.000 0.949 24 F CB 1.609 40.685 39.000 0.126 0.000 1.322 24 F HN 0.363 nan 8.300 nan 0.000 0.461 25 E N 1.580 121.873 120.200 0.156 0.000 2.321 25 E HA 0.499 4.850 4.350 0.002 0.000 0.278 25 E C -2.379 174.144 176.600 -0.128 0.000 0.902 25 E CA -0.705 55.695 56.400 0.000 0.000 0.758 25 E CB 2.064 31.757 29.700 -0.011 0.000 1.213 25 E HN 0.636 nan 8.360 nan 0.000 0.426 26 F N 3.266 123.143 119.950 -0.120 0.000 2.402 26 F HA 0.467 4.995 4.527 0.001 0.000 0.355 26 F C 0.526 176.235 175.800 -0.152 0.000 1.123 26 F CA -0.697 57.263 58.000 -0.066 0.000 1.021 26 F CB 1.341 40.347 39.000 0.010 0.000 1.160 26 F HN 0.195 nan 8.300 nan 0.000 0.451 27 R N 3.879 124.477 120.500 0.164 0.000 2.573 27 R HA 0.308 4.649 4.340 0.002 0.000 0.272 27 R C -1.905 174.540 176.300 0.243 0.000 1.009 27 R CA -1.710 54.523 56.100 0.221 0.000 1.059 27 R CB 0.498 30.920 30.300 0.204 0.000 1.112 27 R HN 0.275 nan 8.270 nan 0.000 0.517 28 P HA -0.219 nan 4.420 nan 0.000 0.217 28 P C 0.473 177.902 177.300 0.214 0.000 1.151 28 P CA 1.461 64.700 63.100 0.231 0.000 0.849 28 P CB 0.064 31.877 31.700 0.189 0.000 0.787 29 D N -1.835 118.692 120.400 0.211 0.000 2.352 29 D HA 0.024 4.665 4.640 0.002 0.000 0.232 29 D C 1.306 177.774 176.300 0.280 0.000 1.055 29 D CA 0.783 54.912 54.000 0.215 0.000 0.891 29 D CB -0.950 39.986 40.800 0.226 0.000 0.897 29 D HN 0.259 nan 8.370 nan 0.000 0.529 30 G N 0.672 109.640 108.800 0.280 0.000 2.157 30 G HA2 -0.314 3.647 3.960 0.002 0.000 0.248 30 G HA3 -0.314 3.647 3.960 0.002 0.000 0.248 30 G C 0.148 175.207 174.900 0.265 0.000 0.979 30 G CA 0.142 45.422 45.100 0.299 0.000 0.650 30 G HN 0.562 nan 8.290 nan 0.000 0.529 31 K N 0.231 120.717 120.400 0.144 0.000 2.297 31 K HA 0.578 4.899 4.320 0.002 0.000 0.286 31 K C -0.277 176.244 176.600 -0.132 0.000 1.053 31 K CA -0.797 55.351 56.287 -0.232 0.000 0.940 31 K CB 0.476 32.777 32.500 -0.332 0.000 1.019 31 K HN 0.233 nan 8.250 nan 0.000 0.475 32 L N 5.341 126.431 121.223 -0.223 0.000 2.298 32 L HA 0.408 4.749 4.340 0.002 0.000 0.284 32 L C -1.065 175.685 176.870 -0.200 0.000 1.013 32 L CA -0.121 54.516 54.840 -0.338 0.000 0.824 32 L CB 1.108 42.905 42.059 -0.437 0.000 1.221 32 L HN 0.589 nan 8.230 nan 0.000 0.418 33 R N 4.720 125.141 120.500 -0.132 0.000 2.445 33 R HA 0.452 4.793 4.340 0.002 0.000 0.308 33 R C -1.700 174.670 176.300 0.118 0.000 0.961 33 R CA -0.742 55.358 56.100 0.001 0.000 0.862 33 R CB 2.066 32.373 30.300 0.012 0.000 1.144 33 R HN 0.676 nan 8.270 nan 0.000 0.447 34 Y N 1.008 121.311 120.300 0.005 0.000 2.425 34 Y HA 0.658 5.209 4.550 0.002 0.000 0.344 34 Y C -1.602 174.329 175.900 0.051 0.000 0.969 34 Y CA -0.689 57.456 58.100 0.073 0.000 1.052 34 Y CB 2.002 40.486 38.460 0.039 0.000 1.215 34 Y HN 0.738 nan 8.280 nan 0.000 0.451 35 A N 5.398 127.925 122.820 -0.489 0.000 2.455 35 A HA 0.509 4.830 4.320 0.002 0.000 0.300 35 A C -1.924 175.244 177.584 -0.693 0.000 1.040 35 A CA -0.851 50.915 52.037 -0.451 0.000 0.697 35 A CB 1.359 20.341 19.000 -0.029 0.000 1.265 35 A HN 0.740 nan 8.150 nan 0.000 0.407 36 N N 2.077 120.372 118.700 -0.675 0.000 2.504 36 N HA 0.299 5.040 4.740 0.002 0.000 0.280 36 N C -1.714 173.434 175.510 -0.603 0.000 1.052 36 N CA -0.226 52.462 53.050 -0.604 0.000 0.887 36 N CB 1.591 39.839 38.487 -0.398 0.000 1.323 36 N HN 0.719 nan 8.380 nan 0.000 0.509 37 N N 1.175 119.325 118.700 -0.917 0.000 2.314 37 N HA 0.589 5.330 4.740 0.002 0.000 0.304 37 N C -1.883 173.334 175.510 -0.489 0.000 1.073 37 N CA -0.201 52.387 53.050 -0.769 0.000 0.822 37 N CB 1.461 39.235 38.487 -1.188 0.000 1.280 37 N HN 0.418 nan 8.380 nan 0.000 0.489 38 S N 1.909 117.458 115.700 -0.252 0.000 2.578 38 S HA 0.345 4.816 4.470 0.002 0.000 0.285 38 S C -1.488 173.108 174.600 -0.007 0.000 1.126 38 S CA -0.732 57.409 58.200 -0.097 0.000 0.878 38 S CB 0.400 63.548 63.200 -0.086 0.000 1.091 38 S HN 0.612 nan 8.310 nan 0.000 0.450 39 N N 2.172 120.928 118.700 0.092 0.000 2.275 39 N HA 0.123 4.864 4.740 0.002 0.000 0.236 39 N C -0.725 174.868 175.510 0.139 0.000 1.154 39 N CA -0.158 52.953 53.050 0.102 0.000 0.866 39 N CB 0.246 38.806 38.487 0.120 0.000 1.093 39 N HN 0.683 nan 8.380 nan 0.000 0.515 40 Y N 3.064 123.328 120.300 -0.059 0.000 2.729 40 Y HA -0.111 4.439 4.550 0.001 0.000 0.331 40 Y C 0.808 176.571 175.900 -0.229 0.000 1.208 40 Y CA 0.337 58.208 58.100 -0.382 0.000 1.521 40 Y CB 0.118 38.226 38.460 -0.587 0.000 1.233 40 Y HN 0.094 nan 8.280 nan 0.000 0.539 41 K N 4.642 124.680 120.400 -0.604 0.000 3.035 41 K HA -0.378 3.942 4.320 0.002 0.000 0.262 41 K C -0.086 176.419 176.600 -0.159 0.000 1.024 41 K CA 0.964 57.005 56.287 -0.410 0.000 0.748 41 K CB -1.312 30.850 32.500 -0.563 0.000 1.247 41 K HN 0.963 nan 8.250 nan 0.000 0.482 42 N N -0.351 118.309 118.700 -0.067 0.000 2.776 42 N HA -0.170 4.571 4.740 0.002 0.000 0.250 42 N C -0.091 175.410 175.510 -0.015 0.000 1.112 42 N CA 1.477 54.516 53.050 -0.018 0.000 0.733 42 N CB -0.748 37.725 38.487 -0.022 0.000 1.097 42 N HN 0.525 nan 8.380 nan 0.000 0.558 43 D N 0.161 120.555 120.400 -0.010 0.000 2.369 43 D HA 0.394 5.035 4.640 0.002 0.000 0.241 43 D C 0.660 176.950 176.300 -0.017 0.000 1.271 43 D CA 0.062 54.057 54.000 -0.009 0.000 0.942 43 D CB 1.179 41.983 40.800 0.007 0.000 1.129 43 D HN 0.054 nan 8.370 nan 0.000 0.476 44 V N -1.340 118.554 119.914 -0.034 0.000 3.113 44 V HA 0.563 4.684 4.120 0.002 0.000 0.316 44 V C -0.010 176.034 176.094 -0.082 0.000 1.125 44 V CA -1.172 61.102 62.300 -0.045 0.000 1.026 44 V CB 1.507 33.311 31.823 -0.032 0.000 1.080 44 V HN 0.571 nan 8.190 nan 0.000 0.444 45 M N 2.139 121.687 119.600 -0.088 0.000 2.249 45 M HA 0.483 4.963 4.480 0.002 0.000 0.340 45 M C -0.817 175.412 176.300 -0.117 0.000 1.166 45 M CA 0.787 56.007 55.300 -0.134 0.000 1.115 45 M CB -0.242 32.303 32.600 -0.092 0.000 1.606 45 M HN 0.616 nan 8.290 nan 0.000 0.448 46 I N 5.549 126.023 120.570 -0.159 0.000 2.418 46 I HA 0.475 4.646 4.170 0.002 0.000 0.287 46 I C -0.411 175.636 176.117 -0.117 0.000 1.008 46 I CA -0.612 60.622 61.300 -0.111 0.000 1.104 46 I CB 1.463 39.416 38.000 -0.078 0.000 1.264 46 I HN 0.667 nan 8.210 nan 0.000 0.438 47 R N 5.770 126.229 120.500 -0.068 0.000 2.621 47 R HA 0.678 5.019 4.340 0.002 0.000 0.292 47 R C -1.201 175.066 176.300 -0.055 0.000 0.969 47 R CA -1.029 55.048 56.100 -0.038 0.000 0.887 47 R CB 2.914 33.201 30.300 -0.022 0.000 1.180 47 R HN 0.524 nan 8.270 nan 0.000 0.450 48 K N 1.939 122.340 120.400 0.003 0.000 2.498 48 K HA 0.286 4.607 4.320 0.002 0.000 0.254 48 K C -1.183 175.424 176.600 0.012 0.000 0.933 48 K CA -0.836 55.305 56.287 -0.243 0.000 0.806 48 K CB 2.947 35.050 32.500 -0.662 0.000 1.301 48 K HN 0.706 nan 8.250 nan 0.000 0.432 49 E N 0.831 121.122 120.200 0.153 0.000 2.412 49 E HA 0.820 5.171 4.350 0.002 0.000 0.279 49 E C -1.713 175.036 176.600 0.247 0.000 0.984 49 E CA -1.229 55.263 56.400 0.153 0.000 0.788 49 E CB 2.117 31.839 29.700 0.037 0.000 1.277 49 E HN 0.590 nan 8.360 nan 0.000 0.455 50 A N 0.932 123.762 122.820 0.017 0.000 2.566 50 A HA 0.557 4.878 4.320 0.002 0.000 0.290 50 A C -2.222 175.241 177.584 -0.202 0.000 1.071 50 A CA -0.860 51.144 52.037 -0.055 0.000 0.658 50 A CB 0.963 19.858 19.000 -0.176 0.000 1.285 50 A HN 0.528 nan 8.150 nan 0.000 0.427 51 Y N 0.441 120.728 120.300 -0.022 0.000 2.335 51 Y HA 0.473 5.024 4.550 0.002 0.000 0.339 51 Y C 0.705 176.604 175.900 -0.002 0.000 0.987 51 Y CA -0.321 57.788 58.100 0.014 0.000 1.140 51 Y CB 1.840 40.317 38.460 0.027 0.000 1.173 51 Y HN 0.704 nan 8.280 nan 0.000 0.486 52 V N 1.303 121.323 119.914 0.178 0.000 2.567 52 V HA 0.355 4.476 4.120 0.002 0.000 0.289 52 V C 0.374 176.582 176.094 0.191 0.000 1.049 52 V CA -0.834 61.563 62.300 0.161 0.000 0.969 52 V CB 1.141 33.087 31.823 0.205 0.000 0.995 52 V HN 0.809 nan 8.190 nan 0.000 0.471 53 H N 3.888 123.000 119.070 0.069 0.000 2.913 53 H HA 0.071 4.627 4.556 0.002 0.000 0.365 53 H C 1.355 176.715 175.328 0.053 0.000 1.155 53 H CA 1.070 57.149 56.048 0.052 0.000 1.417 53 H CB 1.247 31.024 29.762 0.024 0.000 1.386 53 H HN 0.981 nan 8.280 nan 0.000 0.614 54 K N 1.093 121.346 120.400 -0.245 0.000 2.103 54 K HA -0.168 4.153 4.320 0.002 0.000 0.207 54 K C 1.931 178.604 176.600 0.121 0.000 1.048 54 K CA 1.770 58.025 56.287 -0.053 0.000 0.930 54 K CB -0.223 32.181 32.500 -0.160 0.000 0.716 54 K HN 0.509 nan 8.250 nan 0.000 0.444 55 S N 1.250 117.192 115.700 0.403 0.000 2.383 55 S HA -0.128 4.343 4.470 0.002 0.000 0.229 55 S C 2.140 176.781 174.600 0.069 0.000 1.030 55 S CA 1.264 59.575 58.200 0.186 0.000 1.002 55 S CB -0.825 62.443 63.200 0.113 0.000 0.829 55 S HN 0.173 nan 8.310 nan 0.000 0.467 56 V N 2.166 122.141 119.914 0.101 0.000 2.295 56 V HA -0.146 3.975 4.120 0.002 0.000 0.246 56 V C 2.771 178.836 176.094 -0.049 0.000 1.049 56 V CA 1.912 64.231 62.300 0.032 0.000 1.024 56 V CB -0.756 31.123 31.823 0.094 0.000 0.648 56 V HN 0.455 nan 8.190 nan 0.000 0.447 57 M N -0.584 119.003 119.600 -0.021 0.000 2.108 57 M HA -0.151 4.330 4.480 0.002 0.000 0.261 57 M C 2.258 178.397 176.300 -0.267 0.000 1.066 57 M CA 1.629 56.857 55.300 -0.120 0.000 1.107 57 M CB -1.202 31.398 32.600 -0.000 0.000 1.356 57 M HN 0.386 nan 8.290 nan 0.000 0.406 58 E N 0.199 120.302 120.200 -0.163 0.000 2.031 58 E HA -0.223 4.128 4.350 0.002 0.000 0.193 58 E C 1.898 178.382 176.600 -0.193 0.000 0.994 58 E CA 1.384 57.677 56.400 -0.177 0.000 0.800 58 E CB -0.495 29.153 29.700 -0.086 0.000 0.752 58 E HN 0.474 nan 8.360 nan 0.000 0.447 59 E N 1.014 121.128 120.200 -0.144 0.000 2.118 59 E HA -0.167 4.184 4.350 0.002 0.000 0.195 59 E C 1.995 178.485 176.600 -0.182 0.000 0.992 59 E CA 0.518 56.838 56.400 -0.134 0.000 0.804 59 E CB -0.330 29.311 29.700 -0.099 0.000 0.741 59 E HN 0.130 nan 8.360 nan 0.000 0.458 60 L N 0.733 121.803 121.223 -0.255 0.000 2.017 60 L HA -0.127 4.214 4.340 0.002 0.000 0.208 60 L C 1.862 178.539 176.870 -0.322 0.000 1.073 60 L CA 2.003 56.657 54.840 -0.310 0.000 0.745 60 L CB -0.460 41.330 42.059 -0.449 0.000 0.894 60 L HN 0.001 nan 8.230 nan 0.000 0.432 61 K N -0.914 119.182 120.400 -0.506 0.000 2.057 61 K HA -0.168 4.153 4.320 0.002 0.000 0.206 61 K C 2.273 178.742 176.600 -0.218 0.000 1.050 61 K CA 1.459 57.457 56.287 -0.481 0.000 0.935 61 K CB -0.287 31.856 32.500 -0.595 0.000 0.715 61 K HN 0.246 nan 8.250 nan 0.000 0.439 62 R N 1.190 121.579 120.500 -0.184 0.000 2.083 62 R HA -0.133 4.208 4.340 0.002 0.000 0.237 62 R C 2.115 178.365 176.300 -0.083 0.000 1.137 62 R CA 1.566 57.600 56.100 -0.111 0.000 0.951 62 R CB -0.282 29.959 30.300 -0.099 0.000 0.851 62 R HN 0.159 nan 8.270 nan 0.000 0.434 63 I N 0.497 121.010 120.570 -0.095 0.000 2.286 63 I HA -0.289 3.881 4.170 0.002 0.000 0.248 63 I C 2.230 178.324 176.117 -0.038 0.000 1.115 63 I CA 1.202 62.460 61.300 -0.070 0.000 1.392 63 I CB -0.162 37.787 38.000 -0.086 0.000 1.065 63 I HN 0.245 nan 8.210 nan 0.000 0.418 64 I N 0.367 120.919 120.570 -0.029 0.000 2.202 64 I HA -0.271 3.900 4.170 0.002 0.000 0.242 64 I C 2.145 178.285 176.117 0.038 0.000 1.091 64 I CA 1.269 62.588 61.300 0.031 0.000 1.368 64 I CB -0.495 37.561 38.000 0.093 0.000 1.058 64 I HN 0.204 nan 8.210 nan 0.000 0.410 65 D N 1.140 121.546 120.400 0.011 0.000 2.092 65 D HA -0.206 4.435 4.640 0.002 0.000 0.193 65 D C 1.727 178.038 176.300 0.019 0.000 0.994 65 D CA 1.556 55.567 54.000 0.019 0.000 0.828 65 D CB -0.465 40.330 40.800 -0.008 0.000 0.963 65 D HN 0.266 nan 8.370 nan 0.000 0.450 66 D N -0.331 120.068 120.400 -0.001 0.000 2.182 66 D HA -0.127 4.514 4.640 0.002 0.000 0.201 66 D C 2.097 178.405 176.300 0.013 0.000 0.986 66 D CA 1.366 55.365 54.000 -0.001 0.000 0.847 66 D CB -0.228 40.560 40.800 -0.020 0.000 0.942 66 D HN 0.207 nan 8.370 nan 0.000 0.467 67 S N -0.278 115.436 115.700 0.023 0.000 2.436 67 S HA -0.076 4.395 4.470 0.002 0.000 0.228 67 S C 0.819 175.460 174.600 0.068 0.000 1.014 67 S CA 0.525 58.750 58.200 0.041 0.000 0.950 67 S CB -0.136 63.088 63.200 0.040 0.000 0.784 67 S HN 0.283 nan 8.310 nan 0.000 0.504 68 E N -0.388 119.856 120.200 0.073 0.000 2.791 68 E HA -0.208 4.143 4.350 0.002 0.000 0.271 68 E C 0.497 177.176 176.600 0.132 0.000 1.044 68 E CA 0.547 57.003 56.400 0.094 0.000 0.814 68 E CB -1.988 27.760 29.700 0.080 0.000 1.400 68 E HN 0.619 nan 8.360 nan 0.000 0.423 69 I N 0.683 121.338 120.570 0.142 0.000 2.423 69 I HA -0.245 3.926 4.170 0.002 0.000 0.254 69 I C 2.471 178.761 176.117 0.288 0.000 1.151 69 I CA 2.469 63.874 61.300 0.175 0.000 1.421 69 I CB -0.316 37.754 38.000 0.117 0.000 1.079 69 I HN 0.404 nan 8.210 nan 0.000 0.431 70 T N -1.867 112.842 114.554 0.258 0.000 2.946 70 T HA -0.170 4.181 4.350 0.002 0.000 0.271 70 T C 1.470 176.299 174.700 0.215 0.000 1.104 70 T CA 1.124 63.381 62.100 0.263 0.000 1.114 70 T CB -0.506 68.472 68.868 0.182 0.000 0.867 70 T HN 0.394 nan 8.240 nan 0.000 0.513 71 K N 0.557 121.070 120.400 0.189 0.000 2.410 71 K HA 0.366 4.687 4.320 0.002 0.000 0.200 71 K C 0.139 176.843 176.600 0.173 0.000 1.023 71 K CA -0.036 56.339 56.287 0.147 0.000 1.149 71 K CB 0.536 33.105 32.500 0.115 0.000 0.859 71 K HN 0.376 nan 8.250 nan 0.000 0.514 72 E N 1.220 121.576 120.200 0.260 0.000 2.281 72 E HA 0.313 4.664 4.350 0.002 0.000 0.257 72 E C -1.575 175.190 176.600 0.275 0.000 0.971 72 E CA -0.604 55.977 56.400 0.301 0.000 0.839 72 E CB 1.410 31.351 29.700 0.402 0.000 1.238 72 E HN -0.011 nan 8.360 nan 0.000 0.412 73 D N -0.930 119.524 120.400 0.091 0.000 2.837 73 D HA 0.177 4.818 4.640 0.002 0.000 0.220 73 D C -0.772 175.035 176.300 -0.822 0.000 1.236 73 D CA -0.470 53.391 54.000 -0.230 0.000 0.838 73 D CB 1.003 41.700 40.800 -0.172 0.000 1.647 73 D HN 0.413 nan 8.370 nan 0.000 0.486 74 D N 2.297 122.083 120.400 -1.025 0.000 2.355 74 D HA 0.076 4.717 4.640 0.002 0.000 0.218 74 D C 1.776 177.686 176.300 -0.650 0.000 1.004 74 D CA 0.647 53.803 54.000 -1.407 0.000 0.880 74 D CB -0.201 40.159 40.800 -0.734 0.000 0.911 74 D HN 0.340 nan 8.370 nan 0.000 0.528 75 A N 0.709 123.283 122.820 -0.410 0.000 1.929 75 A HA -0.219 4.102 4.320 0.002 0.000 0.221 75 A C 1.848 179.382 177.584 -0.083 0.000 1.211 75 A CA 1.727 53.650 52.037 -0.190 0.000 0.657 75 A CB -0.807 18.110 19.000 -0.138 0.000 0.827 75 A HN 0.331 nan 8.150 nan 0.000 0.462 76 L N -1.859 119.343 121.223 -0.035 0.000 2.607 76 L HA 0.176 4.517 4.340 0.002 0.000 0.228 76 L C 0.067 177.108 176.870 0.285 0.000 1.123 76 L CA -0.166 54.743 54.840 0.116 0.000 0.890 76 L CB -0.201 41.942 42.059 0.139 0.000 1.103 76 L HN 0.448 nan 8.230 nan 0.000 0.468 77 W N 0.739 122.037 121.300 -0.002 0.000 2.184 77 W HA 0.343 5.003 4.660 0.001 0.000 0.338 77 W C -1.808 174.705 176.519 -0.009 0.000 1.257 77 W CA -3.218 54.118 57.345 -0.015 0.000 1.243 77 W CB -0.825 28.607 29.460 -0.046 0.000 1.122 77 W HN -0.156 nan 8.180 nan 0.000 0.585 78 P HA 0.016 nan 4.420 nan 0.000 0.264 78 P C -2.132 175.247 177.300 0.132 0.000 1.193 78 P CA -0.420 62.753 63.100 0.123 0.000 0.763 78 P CB 0.078 31.822 31.700 0.074 0.000 0.810 79 P HA 0.179 nan 4.420 nan 0.000 0.277 79 P C -2.531 174.821 177.300 0.086 0.000 1.240 79 P CA -2.066 61.085 63.100 0.085 0.000 0.798 79 P CB -0.315 31.418 31.700 0.055 0.000 0.979 80 P HA -0.005 nan 4.420 nan 0.000 0.265 80 P C -0.621 176.725 177.300 0.076 0.000 1.193 80 P CA 0.694 63.854 63.100 0.099 0.000 0.765 80 P CB 0.376 32.138 31.700 0.104 0.000 0.823 81 D N 1.928 122.375 120.400 0.079 0.000 2.808 81 D HA 0.310 4.951 4.640 0.002 0.000 0.249 81 D C 1.309 177.649 176.300 0.066 0.000 1.151 81 D CA -0.704 53.332 54.000 0.060 0.000 1.089 81 D CB 0.506 41.335 40.800 0.049 0.000 1.295 81 D HN 0.088 nan 8.370 nan 0.000 0.631 82 R N -0.476 120.055 120.500 0.051 0.000 2.090 82 R HA 0.032 4.373 4.340 0.002 0.000 0.228 82 R C 2.054 178.391 176.300 0.062 0.000 1.110 82 R CA 0.733 56.865 56.100 0.053 0.000 0.973 82 R CB -0.583 29.736 30.300 0.031 0.000 0.869 82 R HN 0.211 nan 8.270 nan 0.000 0.440 83 V N 0.229 120.169 119.914 0.043 0.000 2.380 83 V HA -0.137 3.984 4.120 0.002 0.000 0.251 83 V C 1.255 177.386 176.094 0.063 0.000 1.063 83 V CA 1.847 64.159 62.300 0.021 0.000 1.055 83 V CB -0.491 31.343 31.823 0.018 0.000 0.657 83 V HN 0.673 nan 8.190 nan 0.000 0.455 84 G N -1.210 107.662 108.800 0.120 0.000 2.320 84 G HA2 0.479 4.440 3.960 0.002 0.000 0.297 84 G HA3 0.479 4.440 3.960 0.002 0.000 0.297 84 G C -1.345 173.666 174.900 0.184 0.000 1.344 84 G CA -0.397 44.817 45.100 0.191 0.000 0.851 84 G HN 0.310 nan 8.290 nan 0.000 0.567 85 R N -0.168 120.466 120.500 0.223 0.000 2.668 85 R HA 0.653 4.994 4.340 0.002 0.000 0.272 85 R C -1.541 174.913 176.300 0.256 0.000 1.019 85 R CA -0.643 55.603 56.100 0.244 0.000 0.894 85 R CB 1.809 32.273 30.300 0.274 0.000 1.228 85 R HN 0.594 nan 8.270 nan 0.000 0.460 86 Q N 1.836 121.798 119.800 0.271 0.000 2.394 86 Q HA 0.381 4.722 4.340 0.002 0.000 0.273 86 Q C -1.351 174.845 176.000 0.326 0.000 1.089 86 Q CA -0.884 55.087 55.803 0.279 0.000 0.812 86 Q CB 3.052 32.065 28.738 0.458 0.000 1.353 86 Q HN 0.566 nan 8.270 nan 0.000 0.438 87 E N 1.779 122.139 120.200 0.266 0.000 2.290 87 E HA 0.455 4.806 4.350 0.002 0.000 0.274 87 E C -1.738 175.061 176.600 0.332 0.000 0.889 87 E CA -0.748 55.815 56.400 0.271 0.000 0.760 87 E CB 2.324 32.103 29.700 0.132 0.000 1.206 87 E HN 0.188 nan 8.360 nan 0.000 0.419 88 L N 2.237 123.759 121.223 0.499 0.000 2.404 88 L HA 0.408 4.749 4.340 0.002 0.000 0.272 88 L C -1.242 175.899 176.870 0.452 0.000 0.980 88 L CA -0.184 54.993 54.840 0.563 0.000 0.836 88 L CB 1.667 44.224 42.059 0.829 0.000 1.238 88 L HN 0.576 nan 8.230 nan 0.000 0.408 89 E N 5.590 125.967 120.200 0.295 0.000 2.185 89 E HA 0.571 4.922 4.350 0.002 0.000 0.261 89 E C -1.506 175.181 176.600 0.145 0.000 0.879 89 E CA -0.453 56.075 56.400 0.213 0.000 0.756 89 E CB 1.263 31.101 29.700 0.230 0.000 1.152 89 E HN 0.633 nan 8.360 nan 0.000 0.416 90 I N 3.586 124.204 120.570 0.081 0.000 2.498 90 I HA 0.342 4.513 4.170 0.002 0.000 0.290 90 I C -0.702 175.350 176.117 -0.109 0.000 1.032 90 I CA -1.142 60.171 61.300 0.022 0.000 1.073 90 I CB 2.180 40.275 38.000 0.158 0.000 1.251 90 I HN 0.235 nan 8.210 nan 0.000 0.426 91 V N 7.049 126.905 119.914 -0.097 0.000 2.289 91 V HA 0.387 4.508 4.120 0.002 0.000 0.272 91 V C -0.129 176.033 176.094 0.113 0.000 1.026 91 V CA -0.390 61.874 62.300 -0.060 0.000 0.807 91 V CB 0.897 32.704 31.823 -0.026 0.000 1.044 91 V HN 0.531 nan 8.190 nan 0.000 0.443 92 I N 1.641 122.326 120.570 0.191 0.000 2.389 92 I HA 0.932 5.103 4.170 0.002 0.000 0.288 92 I C 0.857 177.086 176.117 0.185 0.000 0.999 92 I CA -0.068 61.413 61.300 0.301 0.000 1.129 92 I CB 1.420 39.597 38.000 0.295 0.000 1.288 92 I HN 0.663 nan 8.210 nan 0.000 0.444 93 G N 6.164 115.067 108.800 0.171 0.000 2.611 93 G HA2 -0.386 3.575 3.960 0.002 0.000 0.301 93 G HA3 -0.386 3.575 3.960 0.002 0.000 0.301 93 G C 0.505 175.470 174.900 0.108 0.000 1.233 93 G CA 0.875 46.044 45.100 0.115 0.000 0.993 93 G HN 1.052 nan 8.290 nan 0.000 0.553 94 D N 1.528 121.982 120.400 0.089 0.000 2.354 94 D HA 0.104 4.745 4.640 0.002 0.000 0.209 94 D C 0.828 177.186 176.300 0.096 0.000 1.015 94 D CA 0.985 55.035 54.000 0.083 0.000 0.867 94 D CB -0.231 40.606 40.800 0.061 0.000 0.933 94 D HN 0.749 nan 8.370 nan 0.000 0.520 95 E N 0.405 120.667 120.200 0.104 0.000 2.289 95 E HA 0.181 4.531 4.350 0.002 0.000 0.278 95 E C -0.175 176.511 176.600 0.143 0.000 1.032 95 E CA -0.211 56.256 56.400 0.113 0.000 0.854 95 E CB 0.869 30.632 29.700 0.106 0.000 1.046 95 E HN 0.171 nan 8.360 nan 0.000 0.409 96 H N 4.175 123.268 119.070 0.038 0.000 2.727 96 H HA 0.391 4.948 4.556 0.001 0.000 0.330 96 H C -1.186 174.136 175.328 -0.010 0.000 0.986 96 H CA -0.898 55.168 56.048 0.030 0.000 1.251 96 H CB 0.381 30.145 29.762 0.004 0.000 1.493 96 H HN 0.655 nan 8.280 nan 0.000 0.515 97 I N 1.308 121.927 120.570 0.082 0.000 2.828 97 I HA 0.672 4.843 4.170 0.002 0.000 0.302 97 I C -1.223 174.845 176.117 -0.081 0.000 1.101 97 I CA -0.732 60.553 61.300 -0.026 0.000 1.031 97 I CB 2.554 40.503 38.000 -0.084 0.000 1.231 97 I HN 0.297 nan 8.210 nan 0.000 0.427 98 S N 3.603 119.118 115.700 -0.309 0.000 2.547 98 S HA 0.741 5.212 4.470 0.002 0.000 0.281 98 S C -1.218 173.089 174.600 -0.488 0.000 1.118 98 S CA -0.381 57.710 58.200 -0.181 0.000 0.947 98 S CB 1.473 64.657 63.200 -0.026 0.000 1.053 98 S HN 0.484 nan 8.310 nan 0.000 0.482 99 F N 1.122 121.108 119.950 0.060 0.000 2.518 99 F HA 0.567 5.095 4.527 0.001 0.000 0.323 99 F C 0.431 176.261 175.800 0.050 0.000 1.129 99 F CA -0.549 57.431 58.000 -0.033 0.000 0.920 99 F CB 2.243 41.234 39.000 -0.014 0.000 1.160 99 F HN 0.296 nan 8.300 nan 0.000 0.440 100 T N 1.466 116.112 114.554 0.152 0.000 2.848 100 T HA 0.668 5.019 4.350 0.002 0.000 0.285 100 T C -0.555 174.250 174.700 0.174 0.000 0.995 100 T CA -0.653 61.540 62.100 0.155 0.000 0.970 100 T CB 2.006 70.918 68.868 0.073 0.000 0.976 100 T HN 0.752 nan 8.240 nan 0.000 0.441 101 T N 0.711 115.391 114.554 0.209 0.000 2.693 101 T HA 0.623 4.974 4.350 0.002 0.000 0.304 101 T C -0.345 174.470 174.700 0.191 0.000 1.471 101 T CA -0.386 61.840 62.100 0.210 0.000 0.993 101 T CB 1.023 70.045 68.868 0.256 0.000 1.554 101 T HN 0.705 nan 8.240 nan 0.000 0.496 102 S N 0.809 116.604 115.700 0.159 0.000 2.652 102 S HA 0.569 5.040 4.470 0.002 0.000 0.267 102 S C 0.065 174.767 174.600 0.170 0.000 1.201 102 S CA -0.660 57.627 58.200 0.146 0.000 0.996 102 S CB 0.095 63.357 63.200 0.104 0.000 1.054 102 S HN 0.776 nan 8.310 nan 0.000 0.561 103 K N -0.053 120.437 120.400 0.151 0.000 2.258 103 K HA 0.358 4.679 4.320 0.002 0.000 0.264 103 K C -0.698 175.981 176.600 0.132 0.000 1.007 103 K CA -0.040 56.344 56.287 0.162 0.000 0.941 103 K CB 0.271 32.851 32.500 0.133 0.000 0.966 103 K HN 0.496 nan 8.250 nan 0.000 0.480 104 I N 2.008 122.671 120.570 0.156 0.000 2.354 104 I HA 0.086 4.257 4.170 0.002 0.000 0.286 104 I C 1.297 177.479 176.117 0.109 0.000 1.007 104 I CA -0.202 61.160 61.300 0.104 0.000 1.167 104 I CB 1.604 39.694 38.000 0.151 0.000 1.320 104 I HN 0.871 nan 8.210 nan 0.000 0.458 105 G N 4.696 113.521 108.800 0.043 0.000 2.484 105 G HA2 -0.064 3.897 3.960 0.002 0.000 0.215 105 G HA3 -0.064 3.897 3.960 0.002 0.000 0.215 105 G C 0.521 175.454 174.900 0.056 0.000 1.219 105 G CA 1.065 46.192 45.100 0.045 0.000 0.791 105 G HN 0.625 nan 8.290 nan 0.000 0.550 106 S N -2.262 113.417 115.700 -0.035 0.000 2.727 106 S HA 0.425 4.896 4.470 0.002 0.000 0.278 106 S C 0.819 175.231 174.600 -0.313 0.000 1.186 106 S CA -0.547 57.611 58.200 -0.071 0.000 0.836 106 S CB 0.858 64.050 63.200 -0.013 0.000 1.186 106 S HN -0.006 nan 8.310 nan 0.000 0.499 107 L N 0.883 121.918 121.223 -0.313 0.000 2.081 107 L HA -0.093 4.248 4.340 0.002 0.000 0.212 107 L C 2.497 179.221 176.870 -0.243 0.000 1.080 107 L CA 1.799 56.417 54.840 -0.370 0.000 0.754 107 L CB -0.597 41.363 42.059 -0.164 0.000 0.893 107 L HN 0.748 nan 8.230 nan 0.000 0.433 108 I N -0.171 120.310 120.570 -0.149 0.000 2.264 108 I HA -0.330 3.841 4.170 0.002 0.000 0.248 108 I C 1.871 177.915 176.117 -0.120 0.000 1.111 108 I CA 1.712 62.950 61.300 -0.104 0.000 1.382 108 I CB -0.108 37.854 38.000 -0.062 0.000 1.060 108 I HN 0.269 nan 8.210 nan 0.000 0.418 109 D N 0.439 120.749 120.400 -0.149 0.000 2.144 109 D HA -0.141 4.500 4.640 0.002 0.000 0.200 109 D C 2.336 178.529 176.300 -0.178 0.000 0.978 109 D CA 1.401 55.319 54.000 -0.137 0.000 0.833 109 D CB -0.270 40.454 40.800 -0.127 0.000 0.961 109 D HN 0.303 nan 8.370 nan 0.000 0.470 110 V N 1.586 121.333 119.914 -0.278 0.000 2.307 110 V HA -0.200 3.921 4.120 0.002 0.000 0.245 110 V C 1.942 177.925 176.094 -0.185 0.000 1.045 110 V CA 1.477 63.600 62.300 -0.295 0.000 1.024 110 V CB -0.452 31.104 31.823 -0.445 0.000 0.651 110 V HN 0.181 nan 8.190 nan 0.000 0.449 111 N N -0.065 118.545 118.700 -0.150 0.000 2.331 111 N HA -0.128 4.613 4.740 0.002 0.000 0.180 111 N C 1.864 177.337 175.510 -0.062 0.000 1.019 111 N CA 0.849 53.847 53.050 -0.087 0.000 0.881 111 N CB -0.265 38.181 38.487 -0.068 0.000 0.972 111 N HN 0.474 nan 8.380 nan 0.000 0.435 112 Q N 0.764 120.523 119.800 -0.068 0.000 2.230 112 Q HA 0.019 4.360 4.340 0.002 0.000 0.202 112 Q C 1.172 177.153 176.000 -0.032 0.000 0.963 112 Q CA 0.243 56.021 55.803 -0.043 0.000 0.866 112 Q CB -0.374 28.339 28.738 -0.042 0.000 0.931 112 Q HN 0.434 nan 8.270 nan 0.000 0.452 113 S N 0.588 116.261 115.700 -0.046 0.000 2.633 113 S HA 0.193 4.664 4.470 0.002 0.000 0.257 113 S C 0.187 174.790 174.600 0.006 0.000 1.265 113 S CA -0.634 57.553 58.200 -0.022 0.000 0.980 113 S CB 0.913 64.083 63.200 -0.051 0.000 1.017 113 S HN 0.003 nan 8.310 nan 0.000 0.577 114 K N 0.331 120.758 120.400 0.045 0.000 2.174 114 K HA 0.236 4.557 4.320 0.002 0.000 0.275 114 K C -0.613 176.052 176.600 0.108 0.000 1.015 114 K CA -0.058 56.272 56.287 0.073 0.000 0.933 114 K CB 0.259 32.814 32.500 0.091 0.000 1.025 114 K HN 0.797 nan 8.250 nan 0.000 0.463 115 D N 1.380 121.843 120.400 0.106 0.000 2.718 115 D HA -0.080 4.561 4.640 0.002 0.000 0.242 115 D C -1.962 174.383 176.300 0.075 0.000 1.123 115 D CA 0.014 54.100 54.000 0.143 0.000 0.690 115 D CB -0.426 40.547 40.800 0.288 0.000 1.059 115 D HN 0.350 nan 8.370 nan 0.000 0.429 116 P HA -0.112 nan 4.420 nan 0.000 0.218 116 P C 1.161 178.449 177.300 -0.019 0.000 1.148 116 P CA 0.872 63.948 63.100 -0.040 0.000 0.822 116 P CB 0.218 31.900 31.700 -0.030 0.000 0.784 117 E N -1.086 119.137 120.200 0.038 0.000 2.478 117 E HA -0.004 4.347 4.350 0.002 0.000 0.198 117 E C 1.937 178.600 176.600 0.105 0.000 1.046 117 E CA 0.860 57.300 56.400 0.066 0.000 0.870 117 E CB -1.087 28.657 29.700 0.073 0.000 0.818 117 E HN 0.213 nan 8.360 nan 0.000 0.527 118 G N -0.610 108.273 108.800 0.139 0.000 2.559 118 G HA2 -0.094 3.867 3.960 0.002 0.000 0.209 118 G HA3 -0.094 3.867 3.960 0.002 0.000 0.209 118 G C 1.266 176.224 174.900 0.097 0.000 1.151 118 G CA -0.129 45.137 45.100 0.277 0.000 0.824 118 G HN 0.247 nan 8.290 nan 0.000 0.543 119 L N 0.714 121.772 121.223 -0.275 0.000 2.376 119 L HA 0.290 4.631 4.340 0.002 0.000 0.219 119 L C 2.592 179.303 176.870 -0.264 0.000 1.133 119 L CA 1.039 55.456 54.840 -0.704 0.000 0.816 119 L CB -0.250 41.342 42.059 -0.779 0.000 0.933 119 L HN 0.164 nan 8.230 nan 0.000 0.449 120 R N -1.112 119.321 120.500 -0.111 0.000 2.066 120 R HA -0.094 4.247 4.340 0.002 0.000 0.232 120 R C 2.073 178.439 176.300 0.109 0.000 1.131 120 R CA 1.990 58.081 56.100 -0.015 0.000 0.955 120 R CB -0.810 29.529 30.300 0.066 0.000 0.851 120 R HN 0.206 nan 8.270 nan 0.000 0.432 121 V N 0.833 120.828 119.914 0.135 0.000 2.343 121 V HA -0.214 3.907 4.120 0.002 0.000 0.247 121 V C 2.068 178.240 176.094 0.129 0.000 1.051 121 V CA 1.979 64.380 62.300 0.168 0.000 1.036 121 V CB -0.757 31.162 31.823 0.160 0.000 0.654 121 V HN 0.295 nan 8.190 nan 0.000 0.451 122 F N 0.209 120.101 119.950 -0.096 0.000 2.046 122 F HA -0.254 4.274 4.527 0.002 0.000 0.297 122 F C 2.360 178.090 175.800 -0.117 0.000 1.123 122 F CA 1.997 59.898 58.000 -0.165 0.000 1.199 122 F CB -0.779 37.982 39.000 -0.399 0.000 0.972 122 F HN 0.220 nan 8.300 nan 0.000 0.474 123 Y N -0.109 120.044 120.300 -0.245 0.000 2.096 123 Y HA -0.384 4.168 4.550 0.003 0.000 0.278 123 Y C 2.256 177.893 175.900 -0.440 0.000 1.192 123 Y CA 2.363 60.223 58.100 -0.399 0.000 1.143 123 Y CB -1.180 36.993 38.460 -0.478 0.000 0.963 123 Y HN 0.273 nan 8.280 nan 0.000 0.505 124 Y N -1.769 118.458 120.300 -0.121 0.000 2.286 124 Y HA -0.161 4.390 4.550 0.002 0.000 0.293 124 Y C 2.299 178.052 175.900 -0.244 0.000 1.124 124 Y CA 0.653 58.630 58.100 -0.206 0.000 1.178 124 Y CB -0.412 38.006 38.460 -0.069 0.000 1.010 124 Y HN 0.215 nan 8.280 nan 0.000 0.536 125 L N -0.468 120.704 121.223 -0.084 0.000 2.046 125 L HA -0.167 4.174 4.340 0.002 0.000 0.208 125 L C 2.081 178.778 176.870 -0.288 0.000 1.077 125 L CA 1.414 56.166 54.840 -0.147 0.000 0.747 125 L CB -0.729 41.257 42.059 -0.121 0.000 0.896 125 L HN 0.025 nan 8.230 nan 0.000 0.432 126 V N -0.530 119.087 119.914 -0.495 0.000 2.343 126 V HA -0.312 3.809 4.120 0.002 0.000 0.247 126 V C 2.562 178.365 176.094 -0.485 0.000 1.051 126 V CA 1.968 63.874 62.300 -0.656 0.000 1.036 126 V CB -0.570 30.720 31.823 -0.887 0.000 0.654 126 V HN 0.562 nan 8.190 nan 0.000 0.451 127 Q N -0.613 118.941 119.800 -0.411 0.000 2.084 127 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 127 Q C 2.056 177.914 176.000 -0.236 0.000 0.978 127 Q CA 1.707 57.323 55.803 -0.312 0.000 0.844 127 Q CB -0.219 28.346 28.738 -0.289 0.000 0.898 127 Q HN 0.643 nan 8.270 nan 0.000 0.426 128 D N 0.559 120.844 120.400 -0.192 0.000 2.117 128 D HA -0.107 4.533 4.640 0.002 0.000 0.198 128 D C 2.009 178.195 176.300 -0.190 0.000 0.982 128 D CA 0.868 54.775 54.000 -0.155 0.000 0.828 128 D CB -0.065 40.668 40.800 -0.111 0.000 0.967 128 D HN 0.218 nan 8.370 nan 0.000 0.464 129 L N 0.706 121.806 121.223 -0.206 0.000 2.027 129 L HA -0.144 4.197 4.340 0.002 0.000 0.206 129 L C 2.444 179.094 176.870 -0.366 0.000 1.074 129 L CA 1.114 55.842 54.840 -0.186 0.000 0.745 129 L CB -0.279 41.759 42.059 -0.036 0.000 0.898 129 L HN -0.049 nan 8.230 nan 0.000 0.433 130 K N -0.757 119.384 120.400 -0.432 0.000 2.057 130 K HA -0.223 4.098 4.320 0.002 0.000 0.207 130 K C 2.283 178.331 176.600 -0.919 0.000 1.049 130 K CA 1.637 57.432 56.287 -0.819 0.000 0.931 130 K CB -0.514 31.571 32.500 -0.692 0.000 0.714 130 K HN 0.369 nan 8.250 nan 0.000 0.440 131 C N 1.113 120.138 119.300 -0.459 0.000 2.413 131 C HA -0.123 4.337 4.460 0.002 0.000 0.276 131 C C 2.553 177.429 174.990 -0.189 0.000 1.236 131 C CA 0.684 59.562 59.018 -0.233 0.000 1.735 131 C CB -0.828 26.830 27.740 -0.136 0.000 2.031 131 C HN 0.459 nan 8.230 nan 0.000 0.474 132 L N 0.558 121.655 121.223 -0.211 0.000 2.027 132 L HA -0.019 4.322 4.340 0.002 0.000 0.206 132 L C 2.487 179.278 176.870 -0.130 0.000 1.074 132 L CA 2.021 56.782 54.840 -0.132 0.000 0.745 132 L CB -0.788 41.203 42.059 -0.112 0.000 0.898 132 L HN 0.250 nan 8.230 nan 0.000 0.433 133 V N -0.452 119.285 119.914 -0.294 0.000 2.343 133 V HA -0.268 3.853 4.120 0.002 0.000 0.247 133 V C 2.402 178.426 176.094 -0.116 0.000 1.051 133 V CA 1.709 63.817 62.300 -0.321 0.000 1.036 133 V CB -0.816 30.494 31.823 -0.855 0.000 0.654 133 V HN 0.334 nan 8.190 nan 0.000 0.451 134 F N 0.613 120.458 119.950 -0.175 0.000 2.216 134 F HA -0.104 4.424 4.527 0.001 0.000 0.300 134 F C 2.656 178.391 175.800 -0.109 0.000 1.085 134 F CA 1.210 59.125 58.000 -0.143 0.000 1.326 134 F CB -1.370 37.582 39.000 -0.079 0.000 1.027 134 F HN 0.096 nan 8.300 nan 0.000 0.497 135 S N 0.309 116.066 115.700 0.095 0.000 2.357 135 S HA -0.075 4.396 4.470 0.002 0.000 0.221 135 S C 2.244 176.865 174.600 0.036 0.000 1.031 135 S CA 0.752 58.981 58.200 0.048 0.000 0.982 135 S CB -0.425 62.786 63.200 0.018 0.000 0.853 135 S HN 0.238 nan 8.310 nan 0.000 0.458 136 L N 1.205 122.442 121.223 0.023 0.000 1.976 136 L HA -0.119 4.222 4.340 0.002 0.000 0.209 136 L C 2.293 179.201 176.870 0.064 0.000 1.071 136 L CA 0.968 55.825 54.840 0.029 0.000 0.746 136 L CB -0.662 41.411 42.059 0.024 0.000 0.890 136 L HN 0.276 nan 8.230 nan 0.000 0.432 137 I N 0.388 120.979 120.570 0.035 0.000 2.127 137 I HA -0.204 3.967 4.170 0.002 0.000 0.241 137 I C 2.703 178.912 176.117 0.154 0.000 1.075 137 I CA 1.894 63.248 61.300 0.091 0.000 1.334 137 I CB -2.024 35.803 38.000 -0.290 0.000 1.040 137 I HN 0.293 nan 8.210 nan 0.000 0.405 138 G N 0.921 109.740 108.800 0.032 0.000 2.446 138 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 138 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 138 G C 1.862 176.801 174.900 0.066 0.000 1.168 138 G CA 0.503 45.621 45.100 0.031 0.000 0.771 138 G HN 0.330 nan 8.290 nan 0.000 0.551 139 L N -0.752 120.508 121.223 0.063 0.000 2.141 139 L HA -0.019 4.322 4.340 0.002 0.000 0.209 139 L C 2.606 179.504 176.870 0.046 0.000 1.094 139 L CA 1.088 55.956 54.840 0.045 0.000 0.763 139 L CB -0.289 41.792 42.059 0.037 0.000 0.908 139 L HN 0.271 nan 8.230 nan 0.000 0.437 140 H N -0.987 118.044 119.070 -0.066 0.000 2.436 140 H HA -0.055 4.502 4.556 0.002 0.000 0.294 140 H C 1.558 176.637 175.328 -0.416 0.000 1.048 140 H CA 1.554 57.448 56.048 -0.257 0.000 1.353 140 H CB 0.251 29.802 29.762 -0.352 0.000 1.414 140 H HN 0.198 nan 8.280 nan 0.000 0.536 141 F N -0.524 119.387 119.950 -0.065 0.000 2.637 141 F HA 0.242 4.770 4.527 0.002 0.000 0.284 141 F C 0.966 176.717 175.800 -0.083 0.000 1.105 141 F CA -0.235 57.701 58.000 -0.107 0.000 1.356 141 F CB 0.291 39.251 39.000 -0.067 0.000 1.096 141 F HN -0.180 nan 8.300 nan 0.000 0.616 142 K N 2.482 122.950 120.400 0.113 0.000 2.349 142 K HA 0.255 4.576 4.320 0.002 0.000 0.288 142 K C -0.290 176.315 176.600 0.009 0.000 1.058 142 K CA -0.173 56.141 56.287 0.045 0.000 0.953 142 K CB 0.307 32.819 32.500 0.020 0.000 0.997 142 K HN 0.088 nan 8.250 nan 0.000 0.477 143 I N 4.910 125.483 120.570 0.004 0.000 2.618 143 I HA -0.039 4.132 4.170 0.002 0.000 0.284 143 I C 0.552 176.663 176.117 -0.010 0.000 1.146 143 I CA 0.197 61.492 61.300 -0.008 0.000 1.425 143 I CB 0.596 38.592 38.000 -0.007 0.000 1.383 143 I HN 0.465 nan 8.210 nan 0.000 0.562 144 K N 7.922 128.314 120.400 -0.013 0.000 2.412 144 K HA 0.071 4.392 4.320 0.002 0.000 0.284 144 K C -1.457 175.136 176.600 -0.012 0.000 1.046 144 K CA -1.031 55.249 56.287 -0.012 0.000 0.999 144 K CB 0.455 32.947 32.500 -0.013 0.000 0.941 144 K HN 0.357 nan 8.250 nan 0.000 0.474 145 P HA -0.134 nan 4.420 nan 0.000 0.216 145 P C -0.048 177.245 177.300 -0.011 0.000 1.150 145 P CA 1.259 64.352 63.100 -0.012 0.000 0.837 145 P CB 0.307 31.999 31.700 -0.013 0.000 0.786 146 I N 0.000 120.564 120.570 -0.010 0.000 2.984 146 I HA 0.000 4.171 4.170 0.002 0.000 0.288 146 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 146 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494