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 3gmy_1_B DATA FIRST_RESID 1 DATA SEQUENCE YTGFTPERYN KIQFGXDRTL VWQLAGADQS cSDQVERIIc YNNPDHYGPQ DATA SEQUENCE GHFFFNAADK LIHKRQXELF PAPKPTXRLA TYNKTQTGXT EAQFWAAVPS DATA SEQUENCE DTcSALAEQY PNWPATNGNL REYVcPSKAE RFAPSAYFTF TDGKLTSRSQ DATA SEQUENCE SQLP 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 176.014 175.900 0.190 0.000 1.272 1 Y CA 0.000 58.193 58.100 0.155 0.000 1.940 1 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 2 T N -0.088 114.653 114.554 0.313 0.000 2.840 2 T HA 0.547 4.897 4.350 -0.000 0.000 0.317 2 T C 0.292 175.107 174.700 0.193 0.000 1.401 2 T CA 0.304 62.537 62.100 0.222 0.000 1.028 2 T CB 1.364 70.305 68.868 0.122 0.000 1.317 2 T HN 1.641 nan 8.240 nan 0.000 0.495 3 G N 1.765 110.667 108.800 0.170 0.000 2.195 3 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.224 3 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.224 3 G C -0.017 174.966 174.900 0.139 0.000 0.990 3 G CA -0.059 45.113 45.100 0.120 0.000 0.639 3 G HN 0.813 nan 8.290 nan 0.000 0.514 4 F N 3.631 123.613 119.950 0.053 0.000 2.538 4 F HA 0.527 5.054 4.527 0.001 0.000 0.371 4 F C 1.064 176.885 175.800 0.035 0.000 1.087 4 F CA 1.006 59.033 58.000 0.045 0.000 1.250 4 F CB 0.960 39.988 39.000 0.047 0.000 1.110 4 F HN 0.341 nan 8.300 nan 0.000 0.570 5 T N 3.147 117.313 114.554 -0.646 0.000 2.901 5 T HA 0.435 4.785 4.350 -0.000 0.000 0.293 5 T C -2.300 172.088 174.700 -0.519 0.000 1.084 5 T CA -1.940 59.915 62.100 -0.409 0.000 1.008 5 T CB 1.819 70.535 68.868 -0.254 0.000 1.170 5 T HN 0.212 nan 8.240 nan 0.000 0.509 6 P HA -0.143 nan 4.420 nan 0.000 0.216 6 P C 1.519 178.832 177.300 0.022 0.000 1.150 6 P CA 0.923 63.856 63.100 -0.278 0.000 0.843 6 P CB 0.138 31.551 31.700 -0.478 0.000 0.787 7 E N 0.111 120.269 120.200 -0.070 0.000 2.077 7 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 7 E C 2.010 178.580 176.600 -0.050 0.000 0.989 7 E CA 1.246 57.635 56.400 -0.017 0.000 0.800 7 E CB -0.170 29.502 29.700 -0.047 0.000 0.746 7 E HN 0.191 nan 8.360 nan 0.000 0.452 8 R N -0.879 119.495 120.500 -0.210 0.000 2.115 8 R HA -0.144 4.196 4.340 -0.000 0.000 0.230 8 R C 2.392 178.662 176.300 -0.049 0.000 1.111 8 R CA 1.335 57.304 56.100 -0.219 0.000 0.976 8 R CB -0.430 29.606 30.300 -0.441 0.000 0.870 8 R HN 0.269 nan 8.270 nan 0.000 0.445 9 Y N 1.611 121.819 120.300 -0.153 0.000 2.200 9 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 9 Y C 2.019 178.036 175.900 0.195 0.000 1.137 9 Y CA 1.735 60.010 58.100 0.292 0.000 1.163 9 Y CB -0.209 38.517 38.460 0.443 0.000 0.988 9 Y HN -0.002 nan 8.280 nan 0.000 0.518 10 N N 0.212 119.093 118.700 0.301 0.000 2.381 10 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 10 N C 1.486 177.008 175.510 0.021 0.000 1.025 10 N CA 1.102 54.249 53.050 0.162 0.000 0.888 10 N CB -0.111 38.493 38.487 0.196 0.000 0.965 10 N HN 0.286 nan 8.380 nan 0.000 0.438 11 K N -0.461 119.938 120.400 -0.001 0.000 2.288 11 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 11 K C 0.020 176.554 176.600 -0.110 0.000 1.048 11 K CA 0.389 56.649 56.287 -0.044 0.000 0.956 11 K CB 0.228 32.705 32.500 -0.039 0.000 0.746 11 K HN 0.254 nan 8.250 nan 0.000 0.461 12 I N 2.250 122.711 120.570 -0.183 0.000 2.395 12 I HA 0.006 4.176 4.170 -0.000 0.000 0.289 12 I C 0.005 175.878 176.117 -0.406 0.000 1.023 12 I CA -0.099 61.005 61.300 -0.328 0.000 1.350 12 I CB 0.950 38.636 38.000 -0.522 0.000 1.409 12 I HN 0.018 nan 8.210 nan 0.000 0.507 13 Q N 5.271 124.830 119.800 -0.401 0.000 2.423 13 Q HA 0.470 4.810 4.340 -0.000 0.000 0.278 13 Q C -0.814 174.845 176.000 -0.567 0.000 1.097 13 Q CA -0.933 54.616 55.803 -0.424 0.000 0.809 13 Q CB 2.147 30.779 28.738 -0.177 0.000 1.391 13 Q HN 0.308 nan 8.270 nan 0.000 0.428 14 F N 0.884 120.553 119.950 -0.469 0.000 2.595 14 F HA 0.358 4.884 4.527 -0.001 0.000 0.359 14 F C 1.626 176.811 175.800 -1.024 0.000 1.147 14 F CA 1.887 59.330 58.000 -0.929 0.000 1.341 14 F CB -0.025 38.064 39.000 -1.519 0.000 1.104 14 F HN 0.743 nan 8.300 nan 0.000 0.603 18 R N 0.227 120.664 120.500 -0.104 0.000 2.103 18 R HA -0.173 4.166 4.340 -0.000 0.000 0.242 18 R C 1.853 178.041 176.300 -0.187 0.000 1.142 18 R CA 2.698 58.496 56.100 -0.504 0.000 0.960 18 R CB -0.238 29.494 30.300 -0.947 0.000 0.858 18 R HN 0.628 nan 8.270 nan 0.000 0.439 19 T N -0.658 113.818 114.554 -0.130 0.000 2.833 19 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 19 T C 1.823 176.566 174.700 0.072 0.000 1.054 19 T CA 1.139 63.215 62.100 -0.040 0.000 1.135 19 T CB -0.264 68.573 68.868 -0.052 0.000 0.869 19 T HN 0.230 nan 8.240 nan 0.000 0.466 20 L N 1.168 122.419 121.223 0.047 0.000 2.072 20 L HA 0.189 4.529 4.340 -0.000 0.000 0.205 20 L C 2.579 179.476 176.870 0.045 0.000 1.079 20 L CA 1.142 56.010 54.840 0.046 0.000 0.752 20 L CB -0.674 41.399 42.059 0.023 0.000 0.906 20 L HN 0.141 nan 8.230 nan 0.000 0.436 21 V N -0.746 119.199 119.914 0.052 0.000 2.295 21 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 21 V C 2.233 178.362 176.094 0.059 0.000 1.049 21 V CA 2.231 64.520 62.300 -0.017 0.000 1.024 21 V CB -1.031 30.814 31.823 0.038 0.000 0.648 21 V HN 0.721 nan 8.190 nan 0.000 0.447 22 W N 0.871 122.128 121.300 -0.072 0.000 2.335 22 W HA -0.287 4.373 4.660 0.001 0.000 0.311 22 W C 2.547 179.052 176.519 -0.024 0.000 1.213 22 W CA 2.409 59.720 57.345 -0.056 0.000 1.274 22 W CB -0.243 29.167 29.460 -0.082 0.000 1.148 22 W HN 0.356 nan 8.180 nan 0.000 0.498 23 Q N 0.581 120.464 119.800 0.139 0.000 2.020 23 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 23 Q C 2.409 178.391 176.000 -0.030 0.000 0.982 23 Q CA 2.114 57.932 55.803 0.026 0.000 0.838 23 Q CB -0.781 28.001 28.738 0.073 0.000 0.899 23 Q HN 0.391 nan 8.270 nan 0.000 0.423 24 L N 0.329 121.546 121.223 -0.011 0.000 2.201 24 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 24 L C 2.431 179.309 176.870 0.013 0.000 1.105 24 L CA 0.833 55.664 54.840 -0.015 0.000 0.775 24 L CB -0.395 41.645 42.059 -0.032 0.000 0.913 24 L HN 0.244 nan 8.230 nan 0.000 0.440 25 A N -0.700 122.137 122.820 0.028 0.000 2.169 25 A HA 0.287 4.607 4.320 -0.000 0.000 0.212 25 A C 1.743 179.395 177.584 0.115 0.000 1.153 25 A CA 0.950 53.117 52.037 0.218 0.000 0.756 25 A CB -0.166 18.948 19.000 0.190 0.000 0.813 25 A HN 0.496 nan 8.150 nan 0.000 0.471 26 G N -2.969 105.777 108.800 -0.091 0.000 2.205 26 G HA2 0.278 4.238 3.960 -0.000 0.000 0.180 26 G HA3 0.278 4.238 3.960 -0.000 0.000 0.180 26 G C 0.849 175.549 174.900 -0.334 0.000 1.004 26 G CA 0.740 45.764 45.100 -0.125 0.000 0.670 26 G HN 1.989 nan 8.290 nan 0.000 0.496 27 A N 0.304 122.695 122.820 -0.714 0.000 5.584 27 A HA -0.268 4.052 4.320 -0.000 0.000 0.303 27 A C 1.432 178.459 177.584 -0.929 0.000 1.923 27 A CA 2.122 53.376 52.037 -1.305 0.000 0.717 27 A CB -1.318 17.396 19.000 -0.477 0.000 1.281 27 A HN 0.842 nan 8.150 nan 0.000 0.379 28 D N 0.383 120.625 120.400 -0.263 0.000 2.310 28 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 28 D C 2.016 178.368 176.300 0.088 0.000 0.965 28 D CA 1.535 55.563 54.000 0.047 0.000 0.879 28 D CB -0.302 40.636 40.800 0.231 0.000 0.921 28 D HN 0.755 nan 8.370 nan 0.000 0.510 29 Q N 0.404 120.208 119.800 0.008 0.000 2.167 29 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 29 Q C 1.478 177.577 176.000 0.166 0.000 0.970 29 Q CA 1.527 57.379 55.803 0.082 0.000 0.855 29 Q CB 0.087 28.846 28.738 0.035 0.000 0.911 29 Q HN -0.053 nan 8.270 nan 0.000 0.438 30 S N -1.187 114.531 115.700 0.030 0.000 2.554 30 S HA 0.278 4.748 4.470 -0.000 0.000 0.227 30 S C -0.054 174.450 174.600 -0.160 0.000 1.050 30 S CA -0.242 57.992 58.200 0.056 0.000 0.927 30 S CB 0.825 64.061 63.200 0.060 0.000 0.859 30 S HN 0.389 nan 8.310 nan 0.000 0.494 31 c N 0.885 119.190 118.600 -0.492 0.000 2.889 31 c HA 0.834 5.403 4.570 -0.000 0.000 0.307 31 c C 0.073 173.749 174.090 -0.689 0.000 1.251 31 c CA -1.015 54.909 56.329 -0.676 0.000 1.593 31 c CB 1.686 43.682 42.510 -0.858 0.000 2.104 31 c HN 0.338 nan 8.230 nan 0.000 0.476 32 S N 0.945 116.379 115.700 -0.444 0.000 2.519 32 S HA 0.463 4.932 4.470 -0.000 0.000 0.309 32 S C -1.430 173.213 174.600 0.072 0.000 1.100 32 S CA -0.207 57.883 58.200 -0.184 0.000 1.059 32 S CB 0.889 63.914 63.200 -0.292 0.000 1.008 32 S HN 0.810 nan 8.310 nan 0.000 0.478 33 D N 3.366 123.828 120.400 0.103 0.000 2.373 33 D HA 0.280 4.919 4.640 -0.000 0.000 0.227 33 D C 0.105 176.351 176.300 -0.090 0.000 1.091 33 D CA -0.101 53.858 54.000 -0.068 0.000 0.840 33 D CB 1.304 41.871 40.800 -0.388 0.000 1.060 33 D HN 0.676 nan 8.370 nan 0.000 0.502 34 Q N 2.443 122.186 119.800 -0.095 0.000 2.188 34 Q HA 0.179 4.518 4.340 -0.000 0.000 0.212 34 Q C 1.140 177.098 176.000 -0.070 0.000 0.846 34 Q CA -0.409 55.347 55.803 -0.078 0.000 0.989 34 Q CB 1.099 29.784 28.738 -0.089 0.000 1.114 34 Q HN 0.422 nan 8.270 nan 0.000 0.488 35 V N 0.232 120.095 119.914 -0.086 0.000 0.516 35 V HA -0.532 3.587 4.120 -0.000 0.000 0.092 35 V C 1.831 177.916 176.094 -0.015 0.000 2.243 35 V CA 2.600 64.861 62.300 -0.066 0.000 3.573 35 V CB -0.996 30.800 31.823 -0.046 0.000 0.862 35 V HN 0.666 nan 8.190 nan 0.000 0.902 36 E N 1.848 122.048 120.200 -0.001 0.000 2.204 36 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 36 E C 0.871 177.478 176.600 0.012 0.000 0.989 36 E CA 1.352 57.786 56.400 0.057 0.000 0.824 36 E CB 0.233 29.977 29.700 0.075 0.000 0.756 36 E HN 0.812 nan 8.360 nan 0.000 0.477 37 R N -1.057 119.361 120.500 -0.137 0.000 2.712 37 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 37 R C -1.369 174.803 176.300 -0.214 0.000 1.032 37 R CA -0.819 55.072 56.100 -0.349 0.000 0.874 37 R CB 0.454 30.160 30.300 -0.989 0.000 1.256 37 R HN -0.074 nan 8.270 nan 0.000 0.468 38 I N 1.999 122.493 120.570 -0.128 0.000 2.392 38 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 38 I C -0.263 175.650 176.117 -0.339 0.000 0.985 38 I CA -1.032 60.232 61.300 -0.060 0.000 1.221 38 I CB 1.728 39.882 38.000 0.255 0.000 1.366 38 I HN 0.394 nan 8.210 nan 0.000 0.467 39 I N 5.336 125.625 120.570 -0.468 0.000 2.433 39 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 39 I C -0.840 174.769 176.117 -0.848 0.000 1.001 39 I CA -0.409 60.379 61.300 -0.854 0.000 1.119 39 I CB 1.692 39.085 38.000 -1.011 0.000 1.289 39 I HN 0.501 nan 8.210 nan 0.000 0.438 40 c N 5.386 123.398 118.600 -0.980 0.000 2.455 40 c HA 0.586 5.156 4.570 -0.000 0.000 0.320 40 c C -0.546 173.069 174.090 -0.791 0.000 1.226 40 c CA -0.862 54.943 56.329 -0.872 0.000 1.569 40 c CB 0.651 42.525 42.510 -1.060 0.000 2.200 40 c HN 0.519 nan 8.230 nan 0.000 0.491 41 Y N 1.507 121.745 120.300 -0.103 0.000 2.409 41 Y HA 0.329 4.879 4.550 -0.001 0.000 0.339 41 Y C 1.512 177.548 175.900 0.227 0.000 1.033 41 Y CA -0.300 57.863 58.100 0.105 0.000 1.094 41 Y CB 0.833 39.405 38.460 0.187 0.000 1.210 41 Y HN 0.715 nan 8.280 nan 0.000 0.456 42 N N 1.784 120.704 118.700 0.367 0.000 2.244 42 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 42 N C -0.574 175.065 175.510 0.215 0.000 1.016 42 N CA 1.189 54.395 53.050 0.259 0.000 0.866 42 N CB 0.151 38.739 38.487 0.169 0.000 0.980 42 N HN 0.956 nan 8.380 nan 0.000 0.430 43 N N -2.400 116.446 118.700 0.243 0.000 2.927 43 N HA 0.319 5.059 4.740 -0.000 0.000 0.248 43 N C -2.743 172.832 175.510 0.107 0.000 1.443 43 N CA -1.223 51.916 53.050 0.148 0.000 0.870 43 N CB 1.354 39.888 38.487 0.079 0.000 1.444 43 N HN -0.340 nan 8.380 nan 0.000 0.519 44 P HA -0.054 nan 4.420 nan 0.000 0.228 44 P C -0.662 176.313 177.300 -0.543 0.000 1.151 44 P CA 1.006 63.928 63.100 -0.298 0.000 0.770 44 P CB -0.062 31.515 31.700 -0.205 0.000 0.786 45 D N -0.424 119.843 120.400 -0.221 0.000 2.489 45 D HA -0.066 4.574 4.640 -0.000 0.000 0.237 45 D C 0.406 176.677 176.300 -0.047 0.000 1.212 45 D CA 0.089 54.008 54.000 -0.135 0.000 1.058 45 D CB -0.790 40.013 40.800 0.004 0.000 1.098 45 D HN 0.339 nan 8.370 nan 0.000 0.509 46 H N 2.173 121.157 119.070 -0.144 0.000 2.562 46 H HA -0.066 4.490 4.556 -0.001 0.000 0.272 46 H C 0.328 175.689 175.328 0.056 0.000 1.019 46 H CA 0.223 56.145 56.048 -0.210 0.000 1.160 46 H CB 0.255 29.626 29.762 -0.653 0.000 1.334 46 H HN 0.413 nan 8.280 nan 0.000 0.611 47 Y N 0.059 120.475 120.300 0.194 0.000 2.462 47 Y HA 0.196 4.745 4.550 -0.001 0.000 0.261 47 Y C 1.760 177.762 175.900 0.170 0.000 1.146 47 Y CA -0.200 58.013 58.100 0.187 0.000 1.283 47 Y CB 0.141 38.676 38.460 0.126 0.000 1.090 47 Y HN 0.168 nan 8.280 nan 0.000 0.526 48 G N 0.223 109.214 108.800 0.319 0.000 2.531 48 G HA2 0.261 4.220 3.960 -0.000 0.000 0.253 48 G HA3 0.261 4.220 3.960 -0.000 0.000 0.253 48 G C -2.484 172.540 174.900 0.207 0.000 1.439 48 G CA -1.186 44.042 45.100 0.214 0.000 1.056 48 G HN -0.133 nan 8.290 nan 0.000 0.555 49 P HA 0.182 nan 4.420 nan 0.000 0.266 49 P C -0.638 176.751 177.300 0.147 0.000 1.195 49 P CA 0.470 63.633 63.100 0.105 0.000 0.768 49 P CB 0.665 32.396 31.700 0.052 0.000 0.838 50 Q N 0.879 120.734 119.800 0.091 0.000 2.578 50 Q HA 0.700 5.040 4.340 -0.000 0.000 0.284 50 Q C -1.301 174.682 176.000 -0.028 0.000 0.960 50 Q CA -1.251 54.556 55.803 0.005 0.000 0.809 50 Q CB 1.206 29.876 28.738 -0.113 0.000 1.462 50 Q HN 0.410 nan 8.270 nan 0.000 0.392 51 G N 0.577 109.225 108.800 -0.254 0.000 2.452 51 G HA2 0.635 4.595 3.960 -0.000 0.000 0.324 51 G HA3 0.635 4.595 3.960 -0.000 0.000 0.324 51 G C -1.597 172.910 174.900 -0.656 0.000 1.214 51 G CA -0.322 44.573 45.100 -0.342 0.000 0.947 51 G HN 0.481 nan 8.290 nan 0.000 0.478 52 H N 0.246 118.775 119.070 -0.901 0.000 2.489 52 H HA 0.586 5.141 4.556 -0.000 0.000 0.343 52 H C -1.091 173.621 175.328 -1.027 0.000 1.086 52 H CA -0.803 54.741 56.048 -0.840 0.000 1.198 52 H CB 1.453 30.946 29.762 -0.449 0.000 1.490 52 H HN 0.315 nan 8.280 nan 0.000 0.504 53 F N 3.244 123.031 119.950 -0.271 0.000 2.507 53 F HA 0.489 5.015 4.527 -0.001 0.000 0.325 53 F C -0.896 174.703 175.800 -0.336 0.000 1.116 53 F CA -0.924 56.942 58.000 -0.223 0.000 0.930 53 F CB 0.884 39.795 39.000 -0.149 0.000 1.146 53 F HN 0.304 nan 8.300 nan 0.000 0.447 54 F N 2.528 122.322 119.950 -0.260 0.000 2.563 54 F HA 0.725 5.251 4.527 -0.001 0.000 0.316 54 F C -0.859 174.714 175.800 -0.378 0.000 1.076 54 F CA -1.546 56.375 58.000 -0.131 0.000 0.921 54 F CB 1.587 40.538 39.000 -0.082 0.000 1.209 54 F HN 0.138 nan 8.300 nan 0.000 0.462 55 F N 0.574 120.694 119.950 0.283 0.000 2.579 55 F HA 0.454 4.981 4.527 -0.000 0.000 0.324 55 F C 0.155 176.060 175.800 0.175 0.000 1.058 55 F CA -1.267 56.844 58.000 0.185 0.000 0.944 55 F CB 1.132 40.193 39.000 0.101 0.000 1.245 55 F HN 0.479 nan 8.300 nan 0.000 0.477 56 N N 0.705 119.595 118.700 0.316 0.000 2.347 56 N HA 0.291 5.031 4.740 -0.000 0.000 0.253 56 N C 0.701 176.337 175.510 0.209 0.000 1.274 56 N CA 0.011 53.200 53.050 0.232 0.000 0.941 56 N CB 0.113 38.720 38.487 0.200 0.000 1.200 56 N HN 0.690 nan 8.380 nan 0.000 0.514 57 A N -0.661 122.248 122.820 0.148 0.000 2.076 57 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 57 A C 1.894 179.533 177.584 0.092 0.000 1.160 57 A CA 1.677 53.779 52.037 0.108 0.000 0.653 57 A CB -1.323 17.724 19.000 0.080 0.000 0.801 57 A HN 0.880 nan 8.150 nan 0.000 0.455 58 A N -1.208 121.679 122.820 0.111 0.000 2.252 58 A HA 0.264 4.584 4.320 -0.000 0.000 0.207 58 A C 0.527 178.170 177.584 0.099 0.000 1.194 58 A CA 0.774 52.869 52.037 0.096 0.000 0.809 58 A CB -0.316 18.750 19.000 0.111 0.000 0.814 58 A HN 0.402 nan 8.150 nan 0.000 0.482 59 D N -0.636 119.838 120.400 0.124 0.000 2.870 59 D HA -0.100 4.539 4.640 -0.000 0.000 0.228 59 D C -0.493 175.952 176.300 0.243 0.000 1.147 59 D CA 1.136 55.192 54.000 0.094 0.000 0.757 59 D CB -0.702 40.042 40.800 -0.094 0.000 1.091 59 D HN 0.396 nan 8.370 nan 0.000 0.429 60 K N 0.337 120.936 120.400 0.333 0.000 2.159 60 K HA 0.446 4.765 4.320 -0.000 0.000 0.266 60 K C 0.286 177.059 176.600 0.288 0.000 0.975 60 K CA -1.120 55.349 56.287 0.304 0.000 0.865 60 K CB 1.668 34.301 32.500 0.222 0.000 1.087 60 K HN 0.071 nan 8.250 nan 0.000 0.446 61 L N 4.438 125.705 121.223 0.074 0.000 2.462 61 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 61 L C 0.875 177.667 176.870 -0.130 0.000 1.166 61 L CA 0.634 55.264 54.840 -0.350 0.000 0.880 61 L CB -0.068 41.718 42.059 -0.456 0.000 1.142 61 L HN 0.749 nan 8.230 nan 0.000 0.473 62 I N 1.009 121.583 120.570 0.005 0.000 4.327 62 I HA 0.354 4.524 4.170 -0.000 0.000 0.331 62 I C 0.001 176.369 176.117 0.419 0.000 1.348 62 I CA -0.394 61.053 61.300 0.245 0.000 1.152 62 I CB -0.056 38.065 38.000 0.202 0.000 1.151 62 I HN 0.671 nan 8.210 nan 0.000 0.410 63 H N 1.808 121.026 119.070 0.248 0.000 3.128 63 H HA 0.494 5.050 4.556 -0.001 0.000 0.336 63 H C -1.524 173.979 175.328 0.291 0.000 1.026 63 H CA -0.757 55.443 56.048 0.253 0.000 1.376 63 H CB 1.508 31.262 29.762 -0.014 0.000 1.882 63 H HN 0.049 nan 8.280 nan 0.000 0.479 64 K N 4.216 124.948 120.400 0.553 0.000 2.259 64 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 64 K C -0.720 176.146 176.600 0.444 0.000 0.936 64 K CA -0.913 55.597 56.287 0.371 0.000 0.810 64 K CB 2.875 35.441 32.500 0.111 0.000 1.143 64 K HN 0.532 nan 8.250 nan 0.000 0.427 65 R N 1.795 122.490 120.500 0.325 0.000 2.774 65 R HA 0.227 4.566 4.340 -0.000 0.000 0.272 65 R C -1.615 174.801 176.300 0.194 0.000 1.000 65 R CA -0.454 55.813 56.100 0.279 0.000 0.906 65 R CB 1.816 32.237 30.300 0.201 0.000 1.227 65 R HN 0.792 nan 8.270 nan 0.000 0.468 69 L N -0.192 120.957 121.223 -0.125 0.000 2.162 69 L HA 0.154 4.494 4.340 -0.000 0.000 0.205 69 L C 0.344 176.829 176.870 -0.642 0.000 1.086 69 L CA 1.199 55.814 54.840 -0.375 0.000 0.778 69 L CB 0.223 41.998 42.059 -0.474 0.000 0.928 69 L HN 0.019 nan 8.230 nan 0.000 0.446 70 F N 0.179 120.086 119.950 -0.071 0.000 2.660 70 F HA 0.354 4.878 4.527 -0.004 0.000 0.352 70 F C -2.230 173.576 175.800 0.010 0.000 1.257 70 F CA -2.415 55.570 58.000 -0.025 0.000 1.200 70 F CB 0.122 39.111 39.000 -0.020 0.000 1.473 70 F HN -0.187 nan 8.300 nan 0.000 0.561 71 P HA 0.167 nan 4.420 nan 0.000 0.272 71 P C -0.175 177.200 177.300 0.125 0.000 1.230 71 P CA -0.322 62.842 63.100 0.107 0.000 0.788 71 P CB 0.821 32.555 31.700 0.056 0.000 0.949 72 A N 3.874 126.766 122.820 0.121 0.000 2.548 72 A HA 0.179 4.498 4.320 -0.000 0.000 0.247 72 A C -1.031 176.601 177.584 0.081 0.000 1.067 72 A CA -0.604 51.502 52.037 0.115 0.000 0.757 72 A CB -0.913 18.159 19.000 0.120 0.000 0.996 72 A HN 0.454 nan 8.150 nan 0.000 0.504 73 P HA -0.013 nan 4.420 nan 0.000 0.220 73 P C 0.024 177.347 177.300 0.038 0.000 1.152 73 P CA 1.233 64.362 63.100 0.049 0.000 0.812 73 P CB 0.301 32.025 31.700 0.040 0.000 0.792 74 K N -0.001 120.423 120.400 0.039 0.000 2.827 74 K HA 0.336 4.656 4.320 -0.000 0.000 0.186 74 K C -2.847 173.777 176.600 0.041 0.000 1.093 74 K CA -2.005 54.301 56.287 0.032 0.000 0.993 74 K CB 1.380 33.894 32.500 0.022 0.000 1.199 74 K HN 0.054 nan 8.250 nan 0.000 0.598 75 P HA 0.008 nan 4.420 nan 0.000 0.261 75 P C -0.023 177.301 177.300 0.040 0.000 1.203 75 P CA 0.499 63.629 63.100 0.050 0.000 0.767 75 P CB 0.543 32.268 31.700 0.043 0.000 0.785 79 L N 1.914 123.181 121.223 0.074 0.000 2.191 79 L HA 0.008 4.348 4.340 -0.000 0.000 0.212 79 L C 1.952 178.912 176.870 0.150 0.000 1.103 79 L CA 2.502 57.410 54.840 0.113 0.000 0.769 79 L CB -0.331 41.765 42.059 0.062 0.000 0.908 79 L HN 0.874 nan 8.230 nan 0.000 0.438 80 A N -1.724 121.153 122.820 0.094 0.000 1.969 80 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 80 A C 2.219 179.845 177.584 0.070 0.000 1.169 80 A CA 2.062 54.143 52.037 0.073 0.000 0.635 80 A CB -0.957 18.069 19.000 0.043 0.000 0.810 80 A HN 0.494 nan 8.150 nan 0.000 0.445 81 T N -1.604 112.999 114.554 0.081 0.000 2.777 81 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 81 T C 1.819 176.579 174.700 0.100 0.000 1.040 81 T CA 1.481 63.616 62.100 0.057 0.000 1.141 81 T CB -0.467 68.430 68.868 0.049 0.000 0.868 81 T HN 0.573 nan 8.240 nan 0.000 0.444 82 Y N 2.866 123.213 120.300 0.079 0.000 2.224 82 Y HA -0.131 4.418 4.550 -0.001 0.000 0.289 82 Y C 2.011 177.980 175.900 0.115 0.000 1.146 82 Y CA 1.009 59.207 58.100 0.163 0.000 1.182 82 Y CB -0.569 37.976 38.460 0.142 0.000 0.983 82 Y HN 0.075 nan 8.280 nan 0.000 0.524 83 N N 0.636 119.395 118.700 0.099 0.000 2.381 83 N HA -0.135 4.604 4.740 -0.000 0.000 0.182 83 N C 1.367 176.836 175.510 -0.067 0.000 1.025 83 N CA 1.288 54.337 53.050 -0.001 0.000 0.888 83 N CB -0.229 38.300 38.487 0.070 0.000 0.965 83 N HN 0.490 nan 8.380 nan 0.000 0.438 84 K N 0.259 120.621 120.400 -0.063 0.000 2.442 84 K HA -0.024 4.295 4.320 -0.000 0.000 0.198 84 K C 0.755 177.284 176.600 -0.117 0.000 1.042 84 K CA 0.543 56.781 56.287 -0.082 0.000 0.958 84 K CB -0.132 32.316 32.500 -0.087 0.000 0.766 84 K HN 0.296 nan 8.250 nan 0.000 0.474 85 T N 0.061 114.521 114.554 -0.157 0.000 2.922 85 T HA 0.280 4.630 4.350 -0.000 0.000 0.285 85 T C -0.352 174.275 174.700 -0.121 0.000 1.005 85 T CA -0.902 61.119 62.100 -0.131 0.000 1.061 85 T CB 1.448 70.269 68.868 -0.077 0.000 1.007 85 T HN 0.195 nan 8.240 nan 0.000 0.502 86 Q N 0.090 119.849 119.800 -0.070 0.000 2.435 86 Q HA 0.504 4.844 4.340 -0.000 0.000 0.282 86 Q C -0.796 175.171 176.000 -0.054 0.000 1.020 86 Q CA -1.241 54.524 55.803 -0.063 0.000 0.820 86 Q CB 1.065 29.774 28.738 -0.048 0.000 1.436 86 Q HN 0.806 nan 8.270 nan 0.000 0.395 87 T N -0.727 113.795 114.554 -0.053 0.000 2.937 87 T HA 0.487 4.837 4.350 -0.000 0.000 0.316 87 T C 0.891 175.563 174.700 -0.047 0.000 1.079 87 T CA 0.560 62.621 62.100 -0.064 0.000 1.131 87 T CB 0.310 69.146 68.868 -0.054 0.000 1.000 87 T HN 1.513 nan 8.240 nan 0.000 0.549 91 E N 0.450 120.602 120.200 -0.079 0.000 2.118 91 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 91 E C 2.396 178.980 176.600 -0.028 0.000 0.992 91 E CA 1.444 57.650 56.400 -0.322 0.000 0.804 91 E CB -0.356 29.147 29.700 -0.329 0.000 0.741 91 E HN 0.713 nan 8.360 nan 0.000 0.458 92 A N 1.188 124.044 122.820 0.061 0.000 1.902 92 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 92 A C 2.065 179.697 177.584 0.080 0.000 1.181 92 A CA 1.422 53.526 52.037 0.111 0.000 0.623 92 A CB -0.395 18.648 19.000 0.072 0.000 0.818 92 A HN 0.176 nan 8.150 nan 0.000 0.443 93 Q N -1.865 117.967 119.800 0.054 0.000 2.119 93 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 93 Q C 1.888 177.886 176.000 -0.003 0.000 0.972 93 Q CA 1.537 57.358 55.803 0.030 0.000 0.847 93 Q CB -0.298 28.462 28.738 0.037 0.000 0.903 93 Q HN 0.754 nan 8.270 nan 0.000 0.433 94 F N -0.368 119.479 119.950 -0.173 0.000 2.102 94 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 94 F C 1.192 176.756 175.800 -0.394 0.000 1.105 94 F CA 1.532 59.321 58.000 -0.352 0.000 1.239 94 F CB -0.212 38.559 39.000 -0.382 0.000 0.991 94 F HN 0.079 nan 8.300 nan 0.000 0.474 95 W N -0.235 121.014 121.300 -0.085 0.000 2.937 95 W HA 0.172 4.835 4.660 0.004 0.000 0.245 95 W C 2.249 178.651 176.519 -0.195 0.000 1.306 95 W CA 0.474 57.691 57.345 -0.214 0.000 1.470 95 W CB -0.486 28.913 29.460 -0.102 0.000 1.132 95 W HN 0.078 nan 8.180 nan 0.000 0.675 96 A N 0.249 123.076 122.820 0.011 0.000 2.067 96 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 96 A C 2.024 179.554 177.584 -0.089 0.000 1.156 96 A CA 1.586 53.610 52.037 -0.020 0.000 0.683 96 A CB -0.546 18.447 19.000 -0.011 0.000 0.808 96 A HN 0.168 nan 8.150 nan 0.000 0.455 97 A N -1.151 121.552 122.820 -0.195 0.000 2.063 97 A HA 0.488 4.808 4.320 -0.000 0.000 0.211 97 A C 0.496 177.914 177.584 -0.277 0.000 1.177 97 A CA 0.585 52.488 52.037 -0.223 0.000 0.759 97 A CB 0.271 19.116 19.000 -0.258 0.000 0.857 97 A HN 0.319 nan 8.150 nan 0.000 0.468 98 V N 2.667 122.320 119.914 -0.435 0.000 2.444 98 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 98 V C -2.692 173.331 176.094 -0.119 0.000 1.022 98 V CA -2.028 60.026 62.300 -0.409 0.000 0.850 98 V CB 1.744 32.995 31.823 -0.953 0.000 0.992 98 V HN 0.242 nan 8.190 nan 0.000 0.426 99 P HA 0.082 nan 4.420 nan 0.000 0.271 99 P C 0.932 178.301 177.300 0.115 0.000 1.220 99 P CA 0.297 63.423 63.100 0.043 0.000 0.768 99 P CB 1.297 33.004 31.700 0.011 0.000 0.848 100 S N 2.558 118.274 115.700 0.027 0.000 2.387 100 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 100 S C 1.261 175.827 174.600 -0.056 0.000 1.035 100 S CA 1.746 59.820 58.200 -0.211 0.000 1.014 100 S CB -0.723 62.131 63.200 -0.576 0.000 0.836 100 S HN 0.392 nan 8.310 nan 0.000 0.466 101 D N 0.056 120.440 120.400 -0.026 0.000 2.309 101 D HA -0.017 4.622 4.640 -0.000 0.000 0.212 101 D C 1.715 178.049 176.300 0.057 0.000 0.968 101 D CA 0.975 54.980 54.000 0.007 0.000 0.882 101 D CB -0.370 40.431 40.800 0.000 0.000 0.918 101 D HN 0.429 nan 8.370 nan 0.000 0.503 102 T N -1.006 113.601 114.554 0.089 0.000 3.107 102 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 102 T C 0.202 175.005 174.700 0.171 0.000 1.096 102 T CA -0.126 62.040 62.100 0.111 0.000 1.012 102 T CB -0.215 68.710 68.868 0.095 0.000 0.977 102 T HN 0.030 nan 8.240 nan 0.000 0.527 103 c N 0.901 119.636 118.600 0.225 0.000 2.561 103 c HA 0.791 5.361 4.570 -0.000 0.000 0.319 103 c C 0.221 174.500 174.090 0.314 0.000 1.198 103 c CA -1.169 55.358 56.329 0.329 0.000 1.665 103 c CB 1.414 44.232 42.510 0.514 0.000 2.258 103 c HN 0.383 nan 8.230 nan 0.000 0.493 104 S N 1.104 117.006 115.700 0.337 0.000 2.489 104 S HA 0.648 5.117 4.470 -0.000 0.000 0.291 104 S C 0.016 174.875 174.600 0.432 0.000 1.151 104 S CA -0.337 58.051 58.200 0.312 0.000 1.082 104 S CB 0.836 64.171 63.200 0.225 0.000 1.019 104 S HN 1.042 nan 8.310 nan 0.000 0.492 105 A N 5.240 128.284 122.820 0.374 0.000 2.785 105 A HA 0.271 4.591 4.320 -0.000 0.000 0.294 105 A C 0.941 178.614 177.584 0.148 0.000 1.597 105 A CA -0.352 51.850 52.037 0.275 0.000 1.283 105 A CB -0.635 18.501 19.000 0.227 0.000 1.088 105 A HN 0.968 nan 8.150 nan 0.000 0.568 106 L N 2.874 124.156 121.223 0.098 0.000 2.044 106 L HA 0.401 4.741 4.340 -0.000 0.000 0.205 106 L C 0.969 177.902 176.870 0.104 0.000 1.075 106 L CA 2.256 57.159 54.840 0.105 0.000 0.747 106 L CB -0.229 41.898 42.059 0.113 0.000 0.903 106 L HN 0.699 nan 8.230 nan 0.000 0.435 107 A N -1.084 121.762 122.820 0.044 0.000 2.606 107 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 107 A C -1.403 176.186 177.584 0.008 0.000 1.082 107 A CA -0.464 51.640 52.037 0.111 0.000 0.685 107 A CB 1.219 20.311 19.000 0.153 0.000 1.284 107 A HN 0.130 nan 8.150 nan 0.000 0.408 108 E N 0.340 120.598 120.200 0.096 0.000 2.275 108 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 108 E C -1.286 175.260 176.600 -0.090 0.000 0.882 108 E CA -0.167 56.216 56.400 -0.028 0.000 0.758 108 E CB 1.547 31.343 29.700 0.159 0.000 1.195 108 E HN 0.558 nan 8.360 nan 0.000 0.419 109 Q N 2.797 122.311 119.800 -0.477 0.000 2.345 109 Q HA 0.424 4.764 4.340 -0.000 0.000 0.275 109 Q C -1.412 174.158 176.000 -0.718 0.000 1.063 109 Q CA -0.821 54.700 55.803 -0.471 0.000 0.819 109 Q CB 2.308 30.719 28.738 -0.544 0.000 1.356 109 Q HN 0.551 nan 8.270 nan 0.000 0.418 110 Y N 0.806 120.959 120.300 -0.245 0.000 2.662 110 Y HA 0.262 4.811 4.550 -0.001 0.000 0.358 110 Y C -1.982 173.946 175.900 0.047 0.000 1.041 110 Y CA -1.992 56.050 58.100 -0.096 0.000 1.184 110 Y CB 1.110 39.561 38.460 -0.016 0.000 1.114 110 Y HN 0.557 nan 8.280 nan 0.000 0.650 111 P HA -0.135 nan 4.420 nan 0.000 0.218 111 P C 0.124 177.515 177.300 0.150 0.000 1.148 111 P CA 1.649 64.804 63.100 0.092 0.000 0.822 111 P CB 0.282 31.995 31.700 0.022 0.000 0.784 112 N N -2.412 116.385 118.700 0.161 0.000 2.251 112 N HA -0.002 4.738 4.740 -0.000 0.000 0.217 112 N C -0.047 175.563 175.510 0.166 0.000 1.124 112 N CA -0.465 52.664 53.050 0.131 0.000 0.843 112 N CB -0.059 38.470 38.487 0.069 0.000 1.024 112 N HN 0.166 nan 8.380 nan 0.000 0.501 113 W N 3.544 124.879 121.300 0.059 0.000 2.314 113 W HA 0.003 4.663 4.660 -0.001 0.000 0.339 113 W C -1.533 175.010 176.519 0.041 0.000 1.293 113 W CA -0.676 56.693 57.345 0.040 0.000 1.288 113 W CB 0.688 30.198 29.460 0.083 0.000 1.186 113 W HN 0.191 nan 8.180 nan 0.000 0.566 114 P HA 0.044 nan 4.420 nan 0.000 0.245 114 P C -0.038 176.800 177.300 -0.771 0.000 1.212 114 P CA 0.267 62.797 63.100 -0.950 0.000 0.774 114 P CB 0.081 31.456 31.700 -0.542 0.000 0.999 115 A N 0.699 123.310 122.820 -0.348 0.000 2.340 115 A HA 0.423 4.743 4.320 -0.000 0.000 0.268 115 A C 1.208 178.688 177.584 -0.173 0.000 1.100 115 A CA 0.068 51.959 52.037 -0.244 0.000 0.803 115 A CB 0.289 19.226 19.000 -0.105 0.000 1.043 115 A HN 0.170 nan 8.150 nan 0.000 0.488 116 T N -0.948 113.518 114.554 -0.145 0.000 3.044 116 T HA 0.071 4.421 4.350 -0.000 0.000 0.260 116 T C 0.523 175.305 174.700 0.136 0.000 1.019 116 T CA -0.098 62.017 62.100 0.024 0.000 0.921 116 T CB -0.638 68.144 68.868 -0.143 0.000 1.053 116 T HN 0.780 nan 8.240 nan 0.000 0.533 117 N N 1.878 120.608 118.700 0.050 0.000 2.381 117 N HA 0.259 4.999 4.740 -0.000 0.000 0.241 117 N C 1.242 176.780 175.510 0.047 0.000 1.279 117 N CA 0.788 53.865 53.050 0.045 0.000 0.896 117 N CB 0.009 38.504 38.487 0.014 0.000 1.118 117 N HN 0.469 nan 8.380 nan 0.000 0.438 118 G N -0.358 108.453 108.800 0.019 0.000 2.160 118 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.251 118 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.251 118 G C 0.023 174.894 174.900 -0.049 0.000 1.008 118 G CA 0.357 45.452 45.100 -0.008 0.000 0.724 118 G HN 1.061 nan 8.290 nan 0.000 0.514 119 N N 0.154 118.820 118.700 -0.056 0.000 2.483 119 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 119 N C 0.355 175.737 175.510 -0.214 0.000 1.197 119 N CA 0.179 53.098 53.050 -0.219 0.000 0.927 119 N CB 0.193 38.574 38.487 -0.176 0.000 1.065 119 N HN 0.371 nan 8.380 nan 0.000 0.461 120 L N 3.113 124.150 121.223 -0.311 0.000 2.341 120 L HA 0.504 4.843 4.340 -0.000 0.000 0.278 120 L C 0.195 176.916 176.870 -0.247 0.000 1.005 120 L CA -0.851 53.856 54.840 -0.221 0.000 0.818 120 L CB 1.837 43.753 42.059 -0.239 0.000 1.259 120 L HN 0.532 nan 8.230 nan 0.000 0.418 121 R N 2.745 123.168 120.500 -0.128 0.000 2.451 121 R HA 0.441 4.781 4.340 -0.000 0.000 0.307 121 R C -1.161 175.030 176.300 -0.183 0.000 0.965 121 R CA -0.411 55.588 56.100 -0.167 0.000 0.865 121 R CB 1.538 31.789 30.300 -0.082 0.000 1.174 121 R HN 0.649 nan 8.270 nan 0.000 0.455 122 E N 3.355 123.357 120.200 -0.329 0.000 2.212 122 E HA 0.307 4.657 4.350 -0.000 0.000 0.268 122 E C -1.398 174.937 176.600 -0.442 0.000 0.902 122 E CA -0.786 55.476 56.400 -0.231 0.000 0.779 122 E CB 1.995 31.646 29.700 -0.080 0.000 1.172 122 E HN 0.401 nan 8.360 nan 0.000 0.409 123 Y N -0.126 120.323 120.300 0.248 0.000 2.499 123 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 123 Y C -0.259 175.808 175.900 0.279 0.000 0.987 123 Y CA -1.173 57.109 58.100 0.303 0.000 1.044 123 Y CB 1.850 40.551 38.460 0.400 0.000 1.245 123 Y HN 0.274 nan 8.280 nan 0.000 0.461 124 V N -1.321 118.819 119.914 0.376 0.000 2.588 124 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 124 V C -0.982 175.218 176.094 0.177 0.000 1.042 124 V CA -1.117 61.265 62.300 0.137 0.000 0.877 124 V CB 1.144 33.004 31.823 0.061 0.000 0.996 124 V HN 0.873 nan 8.190 nan 0.000 0.425 125 c N 6.581 125.231 118.600 0.083 0.000 2.437 125 c HA 0.642 5.212 4.570 -0.000 0.000 0.307 125 c C -2.255 171.857 174.090 0.037 0.000 1.093 125 c CA -0.917 55.509 56.329 0.161 0.000 1.463 125 c CB 0.553 43.264 42.510 0.335 0.000 1.926 125 c HN 0.812 nan 8.230 nan 0.000 0.420 126 P HA 0.232 nan 4.420 nan 0.000 0.279 126 P C 0.595 177.914 177.300 0.032 0.000 1.252 126 P CA -0.030 63.077 63.100 0.010 0.000 0.811 126 P CB 1.172 32.890 31.700 0.030 0.000 1.035 127 S N 0.418 116.131 115.700 0.022 0.000 2.478 127 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 127 S C 0.606 175.222 174.600 0.027 0.000 1.008 127 S CA 0.369 58.585 58.200 0.027 0.000 0.928 127 S CB -0.569 62.642 63.200 0.019 0.000 0.781 127 S HN 0.645 nan 8.310 nan 0.000 0.518 128 K N -1.745 118.671 120.400 0.026 0.000 2.571 128 K HA 0.759 5.079 4.320 -0.000 0.000 0.289 128 K C 0.290 176.903 176.600 0.021 0.000 1.028 128 K CA -0.514 55.786 56.287 0.022 0.000 0.895 128 K CB 0.643 33.152 32.500 0.015 0.000 1.534 128 K HN -0.127 nan 8.250 nan 0.000 0.421 129 A N 0.096 122.925 122.820 0.014 0.000 2.119 129 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 129 A C 0.721 178.301 177.584 -0.007 0.000 1.152 129 A CA 0.881 52.924 52.037 0.010 0.000 0.708 129 A CB -0.531 18.472 19.000 0.006 0.000 0.805 129 A HN 0.724 nan 8.150 nan 0.000 0.460 130 E N -0.132 120.057 120.200 -0.018 0.000 2.413 130 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 130 E C 0.909 177.463 176.600 -0.077 0.000 1.015 130 E CA -0.365 56.000 56.400 -0.058 0.000 0.916 130 E CB 0.429 30.097 29.700 -0.054 0.000 0.947 130 E HN 0.372 nan 8.360 nan 0.000 0.440 131 R N 2.298 122.686 120.500 -0.188 0.000 2.113 131 R HA -0.167 4.172 4.340 -0.000 0.000 0.244 131 R C 0.656 176.948 176.300 -0.014 0.000 1.142 131 R CA 1.433 57.395 56.100 -0.230 0.000 0.953 131 R CB -0.195 29.787 30.300 -0.531 0.000 0.860 131 R HN 0.503 nan 8.270 nan 0.000 0.438 132 F N 0.500 120.443 119.950 -0.011 0.000 2.974 132 F HA 0.349 4.877 4.527 0.001 0.000 0.292 132 F C 0.500 176.305 175.800 0.009 0.000 1.209 132 F CA -1.374 56.624 58.000 -0.004 0.000 1.366 132 F CB -0.692 38.297 39.000 -0.019 0.000 1.033 132 F HN -0.053 nan 8.300 nan 0.000 0.516 133 A N 0.844 123.766 122.820 0.170 0.000 2.388 133 A HA 0.514 4.834 4.320 -0.000 0.000 0.257 133 A C -2.177 175.458 177.584 0.084 0.000 1.095 133 A CA -1.303 50.794 52.037 0.098 0.000 0.791 133 A CB -0.194 18.839 19.000 0.056 0.000 1.029 133 A HN 0.082 nan 8.150 nan 0.000 0.489 134 P HA 0.191 nan 4.420 nan 0.000 0.264 134 P C -0.354 176.944 177.300 -0.004 0.000 1.183 134 P CA 0.659 63.777 63.100 0.030 0.000 0.763 134 P CB 0.693 32.401 31.700 0.013 0.000 0.807 135 S N 0.643 116.314 115.700 -0.048 0.000 2.607 135 S HA 0.765 5.235 4.470 -0.000 0.000 0.273 135 S C -0.979 173.420 174.600 -0.336 0.000 1.148 135 S CA -0.551 57.529 58.200 -0.201 0.000 0.833 135 S CB 1.843 64.826 63.200 -0.361 0.000 1.130 135 S HN 0.477 nan 8.310 nan 0.000 0.470 136 A N 0.837 123.435 122.820 -0.368 0.000 2.311 136 A HA 0.893 5.213 4.320 -0.000 0.000 0.334 136 A C -1.867 175.267 177.584 -0.750 0.000 1.139 136 A CA -0.424 51.361 52.037 -0.420 0.000 0.830 136 A CB 0.559 19.517 19.000 -0.071 0.000 1.234 136 A HN 0.705 nan 8.150 nan 0.000 0.483 137 Y N -0.667 119.308 120.300 -0.543 0.000 2.396 137 Y HA 0.625 5.176 4.550 0.001 0.000 0.332 137 Y C -1.159 174.368 175.900 -0.622 0.000 1.034 137 Y CA -0.374 57.522 58.100 -0.339 0.000 1.057 137 Y CB 2.054 40.404 38.460 -0.183 0.000 1.220 137 Y HN 0.544 nan 8.280 nan 0.000 0.440 138 F N 0.640 120.687 119.950 0.162 0.000 2.578 138 F HA 0.682 5.208 4.527 -0.001 0.000 0.311 138 F C -0.326 175.413 175.800 -0.101 0.000 1.094 138 F CA -0.893 57.077 58.000 -0.051 0.000 0.923 138 F CB 2.651 41.529 39.000 -0.203 0.000 1.230 138 F HN 0.213 nan 8.300 nan 0.000 0.450 139 T N 3.199 117.705 114.554 -0.079 0.000 2.879 139 T HA 0.578 4.927 4.350 -0.000 0.000 0.290 139 T C -1.174 173.367 174.700 -0.265 0.000 0.993 139 T CA -0.509 61.533 62.100 -0.097 0.000 0.975 139 T CB 0.645 69.461 68.868 -0.087 0.000 0.981 139 T HN 0.179 nan 8.240 nan 0.000 0.439 140 F N 1.574 121.473 119.950 -0.085 0.000 2.450 140 F HA 0.531 5.058 4.527 -0.000 0.000 0.332 140 F C 0.985 176.731 175.800 -0.090 0.000 1.093 140 F CA -0.706 57.241 58.000 -0.089 0.000 1.003 140 F CB 1.790 40.741 39.000 -0.081 0.000 1.151 140 F HN 0.313 nan 8.300 nan 0.000 0.474 141 T N 2.556 117.166 114.554 0.094 0.000 2.772 141 T HA 0.201 4.550 4.350 -0.000 0.000 0.288 141 T C -0.720 174.011 174.700 0.052 0.000 0.994 141 T CA -0.619 61.498 62.100 0.029 0.000 0.951 141 T CB 0.605 69.467 68.868 -0.011 0.000 0.933 141 T HN 0.563 nan 8.240 nan 0.000 0.447 142 D N 2.666 123.084 120.400 0.030 0.000 2.701 142 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 142 D C 1.288 177.624 176.300 0.060 0.000 1.155 142 D CA 2.013 56.036 54.000 0.038 0.000 0.649 142 D CB -1.214 39.603 40.800 0.028 0.000 1.050 142 D HN 1.219 nan 8.370 nan 0.000 0.425 143 G N -1.332 107.522 108.800 0.089 0.000 2.175 143 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 143 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 143 G C 0.132 175.156 174.900 0.206 0.000 0.982 143 G CA 0.371 45.515 45.100 0.073 0.000 0.641 143 G HN 0.335 nan 8.290 nan 0.000 0.527 144 K N -0.190 120.371 120.400 0.268 0.000 2.324 144 K HA 0.594 4.914 4.320 -0.000 0.000 0.253 144 K C -0.541 176.127 176.600 0.113 0.000 0.932 144 K CA -1.168 55.253 56.287 0.223 0.000 0.799 144 K CB 2.469 35.019 32.500 0.083 0.000 1.154 144 K HN 0.178 nan 8.250 nan 0.000 0.425 145 L N 3.095 124.255 121.223 -0.105 0.000 2.433 145 L HA 0.073 4.412 4.340 -0.000 0.000 0.275 145 L C 1.037 177.744 176.870 -0.273 0.000 1.128 145 L CA 0.913 55.416 54.840 -0.562 0.000 0.875 145 L CB 0.308 41.991 42.059 -0.627 0.000 1.171 145 L HN 0.856 nan 8.230 nan 0.000 0.463 146 T N -1.106 113.295 114.554 -0.256 0.000 2.969 146 T HA 0.293 4.642 4.350 -0.000 0.000 0.250 146 T C 0.611 175.243 174.700 -0.113 0.000 1.021 146 T CA 0.044 62.063 62.100 -0.135 0.000 1.003 146 T CB 0.108 68.921 68.868 -0.091 0.000 1.040 146 T HN 0.458 nan 8.240 nan 0.000 0.492 147 S N 1.603 117.222 115.700 -0.136 0.000 2.571 147 S HA 0.702 5.172 4.470 -0.000 0.000 0.284 147 S C -0.976 173.589 174.600 -0.058 0.000 1.128 147 S CA -1.088 57.062 58.200 -0.083 0.000 0.970 147 S CB 1.928 65.082 63.200 -0.077 0.000 1.039 147 S HN 0.682 nan 8.310 nan 0.000 0.485 148 R N 0.257 120.746 120.500 -0.018 0.000 2.604 148 R HA 0.829 5.169 4.340 -0.000 0.000 0.281 148 R C -1.274 175.056 176.300 0.051 0.000 1.020 148 R CA -0.753 55.347 56.100 -0.001 0.000 0.899 148 R CB 1.604 31.989 30.300 0.142 0.000 1.205 148 R HN 0.638 nan 8.270 nan 0.000 0.450 149 S N 1.406 117.106 115.700 0.000 0.000 2.565 149 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 149 S C -1.514 173.005 174.600 -0.134 0.000 1.153 149 S CA -0.950 57.260 58.200 0.017 0.000 0.835 149 S CB 2.120 65.307 63.200 -0.023 0.000 1.122 149 S HN 0.825 nan 8.310 nan 0.000 0.462 150 Q N -0.273 119.377 119.800 -0.251 0.000 2.377 150 Q HA 0.787 5.126 4.340 -0.000 0.000 0.279 150 Q C -1.325 174.592 176.000 -0.137 0.000 1.049 150 Q CA -0.669 54.951 55.803 -0.305 0.000 0.825 150 Q CB 1.795 30.047 28.738 -0.809 0.000 1.401 150 Q HN 0.623 nan 8.270 nan 0.000 0.404 151 S N 1.455 117.144 115.700 -0.020 0.000 2.566 151 S HA 0.299 4.768 4.470 -0.000 0.000 0.324 151 S C -0.697 173.888 174.600 -0.024 0.000 1.081 151 S CA -0.253 57.945 58.200 -0.004 0.000 1.105 151 S CB 0.064 63.303 63.200 0.065 0.000 0.981 151 S HN 0.717 nan 8.310 nan 0.000 0.464 152 Q N 1.997 121.771 119.800 -0.044 0.000 2.461 152 Q HA -0.193 4.147 4.340 -0.000 0.000 0.264 152 Q C -0.392 175.589 176.000 -0.031 0.000 1.085 152 Q CA 0.592 56.377 55.803 -0.031 0.000 1.006 152 Q CB -1.671 27.061 28.738 -0.009 0.000 1.437 152 Q HN 0.677 nan 8.270 nan 0.000 0.514 153 L N 2.122 123.309 121.223 -0.060 0.000 2.490 153 L HA 0.175 4.515 4.340 -0.000 0.000 0.274 153 L C -0.708 176.150 176.870 -0.021 0.000 1.201 153 L CA -1.018 53.795 54.840 -0.045 0.000 0.869 153 L CB -0.163 41.852 42.059 -0.075 0.000 1.123 153 L HN 0.097 nan 8.230 nan 0.000 0.484 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.103 63.100 0.006 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726