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 3h08_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKTITIYTDG AASGNPGKGG WGALLMYGSS RKEISGYDPA TTNNRMELMA DATA SEQUENCE AIKGLEALKE PARVQLYSDS AYLVNAMNEG WLKRWVKNGW KXXXXKPVEN DATA SEQUENCE IDLWQEILKL TTLHRVTFHK VKGXSDNPYN SRADELARLA IKEN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.595 176.600 -0.008 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 K N 1.764 122.127 120.400 -0.061 0.000 2.218 3 K HA 0.364 4.690 4.320 0.010 0.000 0.276 3 K C -0.519 176.063 176.600 -0.030 0.000 1.022 3 K CA 0.030 56.258 56.287 -0.099 0.000 0.946 3 K CB 1.301 33.533 32.500 -0.447 0.000 1.000 3 K HN -0.063 nan 8.250 nan 0.000 0.468 4 T N 3.342 117.944 114.554 0.080 0.000 2.733 4 T HA 0.375 4.731 4.350 0.010 0.000 0.294 4 T C 0.101 174.871 174.700 0.118 0.000 0.956 4 T CA -0.451 61.691 62.100 0.070 0.000 0.987 4 T CB 0.151 69.064 68.868 0.075 0.000 0.920 4 T HN 0.318 nan 8.240 nan 0.000 0.470 5 I N 2.474 123.057 120.570 0.022 0.000 2.562 5 I HA 0.377 4.553 4.170 0.010 0.000 0.301 5 I C 0.311 176.418 176.117 -0.018 0.000 1.003 5 I CA -0.655 60.660 61.300 0.025 0.000 1.127 5 I CB 2.082 40.040 38.000 -0.070 0.000 1.304 5 I HN 0.471 nan 8.210 nan 0.000 0.446 6 T N 6.391 120.937 114.554 -0.013 0.000 2.797 6 T HA 0.639 4.995 4.350 0.010 0.000 0.279 6 T C -0.323 174.279 174.700 -0.164 0.000 0.991 6 T CA -0.335 61.704 62.100 -0.101 0.000 0.979 6 T CB 0.912 69.724 68.868 -0.093 0.000 0.943 6 T HN 0.239 nan 8.240 nan 0.000 0.444 7 I N 3.060 123.478 120.570 -0.254 0.000 2.498 7 I HA 0.415 4.591 4.170 0.010 0.000 0.290 7 I C -1.271 174.701 176.117 -0.241 0.000 1.032 7 I CA -1.090 60.118 61.300 -0.153 0.000 1.073 7 I CB 1.805 39.748 38.000 -0.094 0.000 1.251 7 I HN 0.601 nan 8.210 nan 0.000 0.426 8 Y N 3.385 123.765 120.300 0.133 0.000 2.328 8 Y HA 0.495 5.051 4.550 0.011 0.000 0.337 8 Y C 0.546 176.542 175.900 0.160 0.000 0.966 8 Y CA -0.760 57.445 58.100 0.176 0.000 1.136 8 Y CB 2.043 40.603 38.460 0.166 0.000 1.170 8 Y HN 0.507 nan 8.280 nan 0.000 0.470 9 T N -0.124 114.602 114.554 0.287 0.000 2.887 9 T HA 0.626 4.982 4.350 0.010 0.000 0.288 9 T C -1.357 173.480 174.700 0.227 0.000 1.021 9 T CA -0.725 61.515 62.100 0.233 0.000 1.000 9 T CB 2.524 71.499 68.868 0.178 0.000 1.034 9 T HN 0.593 nan 8.240 nan 0.000 0.467 10 D N 0.024 120.554 120.400 0.218 0.000 2.736 10 D HA 0.546 5.192 4.640 0.010 0.000 0.223 10 D C -0.868 175.553 176.300 0.201 0.000 1.231 10 D CA -0.316 53.797 54.000 0.188 0.000 0.818 10 D CB 2.322 43.217 40.800 0.157 0.000 1.587 10 D HN 1.016 nan 8.370 nan 0.000 0.463 11 G N -0.026 108.877 108.800 0.171 0.000 2.574 11 G HA2 0.773 4.740 3.960 0.010 0.000 0.299 11 G HA3 0.773 4.740 3.960 0.010 0.000 0.299 11 G C -1.614 173.358 174.900 0.119 0.000 1.298 11 G CA -0.497 44.706 45.100 0.171 0.000 0.952 11 G HN 0.504 nan 8.290 nan 0.000 0.477 12 A N -0.551 122.331 122.820 0.103 0.000 2.486 12 A HA 1.007 5.333 4.320 0.010 0.000 0.300 12 A C -0.430 177.189 177.584 0.058 0.000 1.048 12 A CA -0.031 52.048 52.037 0.071 0.000 0.696 12 A CB 1.731 20.767 19.000 0.061 0.000 1.278 12 A HN 2.311 nan 8.150 nan 0.000 0.405 13 A N 0.682 123.527 122.820 0.042 0.000 2.572 13 A HA 0.764 5.090 4.320 0.010 0.000 0.295 13 A C -0.334 177.265 177.584 0.024 0.000 1.072 13 A CA -0.099 51.955 52.037 0.028 0.000 0.691 13 A CB 1.244 20.251 19.000 0.012 0.000 1.291 13 A HN 1.678 nan 8.150 nan 0.000 0.404 14 S N 1.077 116.791 115.700 0.024 0.000 2.695 14 S HA 0.649 5.125 4.470 0.010 0.000 0.275 14 S C 0.510 175.119 174.600 0.014 0.000 1.203 14 S CA -0.010 58.204 58.200 0.022 0.000 1.061 14 S CB -0.219 62.999 63.200 0.030 0.000 1.152 14 S HN 2.519 nan 8.310 nan 0.000 0.495 15 G N 1.846 110.651 108.800 0.008 0.000 2.483 15 G HA2 -0.086 3.880 3.960 0.010 0.000 0.521 15 G HA3 -0.086 3.880 3.960 0.010 0.000 0.521 15 G C -1.073 173.823 174.900 -0.006 0.000 1.278 15 G CA -0.962 44.140 45.100 0.003 0.000 0.965 15 G HN 0.572 nan 8.290 nan 0.000 0.504 16 N N 1.560 120.255 118.700 -0.009 0.000 2.725 16 N HA 0.417 5.163 4.740 0.010 0.000 0.248 16 N C -2.174 173.326 175.510 -0.017 0.000 1.402 16 N CA -0.528 52.512 53.050 -0.017 0.000 0.766 16 N CB 1.132 39.608 38.487 -0.019 0.000 1.223 16 N HN 0.722 nan 8.380 nan 0.000 0.515 17 P HA 0.777 nan 4.420 nan 0.000 0.283 17 P C -0.121 177.171 177.300 -0.013 0.000 1.278 17 P CA -0.369 62.719 63.100 -0.020 0.000 0.834 17 P CB 1.998 33.682 31.700 -0.025 0.000 1.150 18 G N -0.440 108.351 108.800 -0.015 0.000 2.554 18 G HA2 0.364 4.330 3.960 0.010 0.000 0.306 18 G HA3 0.364 4.330 3.960 0.010 0.000 0.306 18 G C -1.477 173.413 174.900 -0.016 0.000 1.320 18 G CA -0.913 44.184 45.100 -0.005 0.000 0.800 18 G HN 0.462 nan 8.290 nan 0.000 0.481 19 K N -0.302 120.106 120.400 0.012 0.000 2.401 19 K HA 0.492 4.818 4.320 0.010 0.000 0.278 19 K C 0.298 176.900 176.600 0.003 0.000 1.018 19 K CA 0.512 56.809 56.287 0.017 0.000 0.981 19 K CB 1.084 33.684 32.500 0.167 0.000 0.933 19 K HN 0.696 nan 8.250 nan 0.000 0.477 20 G N 0.371 109.119 108.800 -0.086 0.000 2.694 20 G HA2 0.713 4.680 3.960 0.010 0.000 0.290 20 G HA3 0.713 4.680 3.960 0.010 0.000 0.290 20 G C -1.153 173.746 174.900 -0.001 0.000 1.386 20 G CA -0.783 44.305 45.100 -0.021 0.000 0.872 20 G HN 0.665 nan 8.290 nan 0.000 0.475 21 G N -0.971 107.863 108.800 0.056 0.000 2.690 21 G HA2 0.749 4.715 3.960 0.010 0.000 0.291 21 G HA3 0.749 4.715 3.960 0.010 0.000 0.291 21 G C -1.198 173.762 174.900 0.099 0.000 1.403 21 G CA -0.733 44.376 45.100 0.015 0.000 0.864 21 G HN 1.042 nan 8.290 nan 0.000 0.480 22 W N -0.277 121.053 121.300 0.049 0.000 3.031 22 W HA 0.807 5.474 4.660 0.012 0.000 0.337 22 W C -0.525 176.029 176.519 0.057 0.000 1.187 22 W CA -1.454 55.919 57.345 0.047 0.000 1.166 22 W CB 1.566 31.045 29.460 0.033 0.000 1.437 22 W HN 1.137 nan 8.180 nan 0.000 0.551 23 G N 0.088 109.087 108.800 0.332 0.000 2.718 23 G HA2 0.778 4.745 3.960 0.010 0.000 0.295 23 G HA3 0.778 4.745 3.960 0.010 0.000 0.295 23 G C -2.188 172.907 174.900 0.325 0.000 1.421 23 G CA -0.508 44.724 45.100 0.219 0.000 0.902 23 G HN 0.974 nan 8.290 nan 0.000 0.501 24 A N 0.262 123.257 122.820 0.292 0.000 2.520 24 A HA 0.766 5.092 4.320 0.010 0.000 0.298 24 A C -1.889 175.820 177.584 0.208 0.000 1.051 24 A CA -0.604 51.586 52.037 0.255 0.000 0.690 24 A CB 2.103 21.249 19.000 0.244 0.000 1.281 24 A HN 1.580 nan 8.150 nan 0.000 0.402 25 L N 2.267 123.628 121.223 0.230 0.000 2.349 25 L HA 0.764 5.110 4.340 0.010 0.000 0.278 25 L C -1.665 175.346 176.870 0.236 0.000 0.996 25 L CA -0.519 54.453 54.840 0.221 0.000 0.825 25 L CB 1.095 43.298 42.059 0.239 0.000 1.243 25 L HN 0.561 nan 8.230 nan 0.000 0.412 26 L N 5.896 127.211 121.223 0.153 0.000 2.295 26 L HA 0.644 4.991 4.340 0.010 0.000 0.285 26 L C -0.134 176.800 176.870 0.107 0.000 1.035 26 L CA 0.095 54.998 54.840 0.105 0.000 0.806 26 L CB 1.559 43.652 42.059 0.057 0.000 1.214 26 L HN 0.717 nan 8.230 nan 0.000 0.426 27 M N 3.971 123.630 119.600 0.099 0.000 2.326 27 M HA 0.438 4.924 4.480 0.010 0.000 0.306 27 M C -2.123 174.261 176.300 0.140 0.000 1.054 27 M CA -0.681 54.670 55.300 0.085 0.000 0.922 27 M CB 1.765 34.386 32.600 0.035 0.000 1.632 27 M HN 0.582 nan 8.290 nan 0.000 0.436 28 Y N 5.395 125.683 120.300 -0.020 0.000 2.344 28 Y HA 0.539 5.095 4.550 0.011 0.000 0.328 28 Y C 0.242 176.131 175.900 -0.018 0.000 1.067 28 Y CA 0.534 58.622 58.100 -0.021 0.000 1.247 28 Y CB 0.966 39.418 38.460 -0.014 0.000 1.113 28 Y HN 1.021 nan 8.280 nan 0.000 0.465 29 G N 3.064 111.668 108.800 -0.326 0.000 2.651 29 G HA2 -0.420 3.546 3.960 0.010 0.000 0.315 29 G HA3 -0.420 3.546 3.960 0.010 0.000 0.315 29 G C 1.195 176.014 174.900 -0.135 0.000 1.258 29 G CA 1.069 46.006 45.100 -0.272 0.000 1.002 29 G HN 1.408 nan 8.290 nan 0.000 0.551 30 S N -0.324 115.311 115.700 -0.109 0.000 2.562 30 S HA 0.428 4.904 4.470 0.010 0.000 0.221 30 S C 1.091 175.686 174.600 -0.009 0.000 0.975 30 S CA 1.190 59.363 58.200 -0.045 0.000 0.918 30 S CB 0.114 63.293 63.200 -0.035 0.000 0.772 30 S HN 0.992 nan 8.310 nan 0.000 0.531 31 S N 2.508 118.211 115.700 0.005 0.000 2.545 31 S HA 0.530 5.006 4.470 0.010 0.000 0.275 31 S C 0.028 174.668 174.600 0.067 0.000 1.299 31 S CA -0.773 57.462 58.200 0.057 0.000 1.048 31 S CB 0.771 64.043 63.200 0.120 0.000 0.938 31 S HN 0.775 nan 8.310 nan 0.000 0.496 32 R N 1.633 122.172 120.500 0.064 0.000 2.725 32 R HA 0.681 5.027 4.340 0.010 0.000 0.277 32 R C -1.406 174.936 176.300 0.070 0.000 0.987 32 R CA -0.982 55.160 56.100 0.070 0.000 0.901 32 R CB 1.329 31.669 30.300 0.068 0.000 1.207 32 R HN 0.513 nan 8.270 nan 0.000 0.463 33 K N 2.005 122.451 120.400 0.077 0.000 2.482 33 K HA 0.285 4.611 4.320 0.010 0.000 0.251 33 K C -1.379 175.272 176.600 0.086 0.000 0.936 33 K CA -0.593 55.737 56.287 0.072 0.000 0.791 33 K CB 2.141 34.680 32.500 0.064 0.000 1.213 33 K HN 0.775 nan 8.250 nan 0.000 0.428 34 E N 4.609 124.855 120.200 0.077 0.000 2.183 34 E HA 0.460 4.816 4.350 0.010 0.000 0.271 34 E C -0.511 176.139 176.600 0.085 0.000 0.919 34 E CA -0.867 55.583 56.400 0.083 0.000 0.781 34 E CB 1.856 31.591 29.700 0.059 0.000 1.140 34 E HN 0.548 nan 8.360 nan 0.000 0.402 35 I N -1.244 119.396 120.570 0.116 0.000 2.969 35 I HA 0.766 4.943 4.170 0.010 0.000 0.307 35 I C -0.604 175.540 176.117 0.045 0.000 1.149 35 I CA -0.747 60.633 61.300 0.133 0.000 1.008 35 I CB 2.343 40.503 38.000 0.267 0.000 1.232 35 I HN 0.577 nan 8.210 nan 0.000 0.435 36 S N 1.734 117.297 115.700 -0.229 0.000 2.611 36 S HA 0.967 5.443 4.470 0.010 0.000 0.268 36 S C -0.691 173.110 174.600 -1.332 0.000 1.156 36 S CA -0.187 57.520 58.200 -0.821 0.000 0.817 36 S CB 1.349 64.300 63.200 -0.414 0.000 1.122 36 S HN 1.592 nan 8.310 nan 0.000 0.466 37 G N -0.415 107.232 108.800 -1.923 0.000 2.550 37 G HA2 0.589 4.555 3.960 0.010 0.000 0.293 37 G HA3 0.589 4.555 3.960 0.010 0.000 0.293 37 G C -2.467 172.041 174.900 -0.653 0.000 1.402 37 G CA -0.623 43.842 45.100 -1.058 0.000 0.784 37 G HN 1.194 nan 8.290 nan 0.000 0.482 38 Y N 0.543 120.700 120.300 -0.240 0.000 2.536 38 Y HA 0.720 5.277 4.550 0.012 0.000 0.347 38 Y C -1.527 174.414 175.900 0.068 0.000 1.000 38 Y CA -1.141 56.909 58.100 -0.083 0.000 1.051 38 Y CB 2.701 41.118 38.460 -0.071 0.000 1.259 38 Y HN 0.519 nan 8.280 nan 0.000 0.468 39 D N 6.377 126.314 120.400 -0.771 0.000 2.855 39 D HA 0.299 4.946 4.640 0.010 0.000 0.241 39 D C -2.405 173.351 176.300 -0.908 0.000 1.277 39 D CA -2.145 51.492 54.000 -0.605 0.000 0.918 39 D CB 3.052 43.740 40.800 -0.186 0.000 1.462 39 D HN 0.366 nan 8.370 nan 0.000 0.559 40 P HA 0.115 nan 4.420 nan 0.000 0.229 40 P C -0.190 177.021 177.300 -0.148 0.000 1.160 40 P CA 0.301 63.201 63.100 -0.333 0.000 0.777 40 P CB 0.555 32.238 31.700 -0.028 0.000 0.814 41 A N -1.334 121.401 122.820 -0.142 0.000 2.604 41 A HA 0.596 4.922 4.320 0.010 0.000 0.285 41 A C -0.572 176.969 177.584 -0.073 0.000 1.095 41 A CA -0.231 51.761 52.037 -0.075 0.000 0.842 41 A CB 0.872 19.847 19.000 -0.041 0.000 1.385 41 A HN 0.029 nan 8.150 nan 0.000 0.404 42 T N 0.289 114.805 114.554 -0.064 0.000 2.665 42 T HA 0.815 5.171 4.350 0.010 0.000 0.303 42 T C -0.406 174.270 174.700 -0.040 0.000 1.334 42 T CA 0.442 62.510 62.100 -0.055 0.000 1.011 42 T CB 1.566 70.398 68.868 -0.060 0.000 1.573 42 T HN 1.621 nan 8.240 nan 0.000 0.492 43 T N -0.121 114.409 114.554 -0.038 0.000 2.930 43 T HA 0.481 4.838 4.350 0.010 0.000 0.290 43 T C 1.044 175.728 174.700 -0.027 0.000 1.052 43 T CA -0.803 61.274 62.100 -0.039 0.000 1.017 43 T CB 1.393 70.224 68.868 -0.061 0.000 1.137 43 T HN 0.508 nan 8.240 nan 0.000 0.511 44 N N 1.307 119.993 118.700 -0.023 0.000 2.069 44 N HA -0.154 4.592 4.740 0.010 0.000 0.191 44 N C 1.478 176.984 175.510 -0.008 0.000 1.031 44 N CA 1.318 54.367 53.050 -0.001 0.000 0.852 44 N CB -0.509 37.981 38.487 0.004 0.000 1.018 44 N HN 0.564 nan 8.380 nan 0.000 0.423 45 N N 1.298 119.947 118.700 -0.084 0.000 2.104 45 N HA -0.103 4.643 4.740 0.010 0.000 0.190 45 N C 1.780 177.284 175.510 -0.010 0.000 1.024 45 N CA 0.842 53.811 53.050 -0.135 0.000 0.853 45 N CB -0.312 37.838 38.487 -0.562 0.000 1.008 45 N HN 0.328 nan 8.380 nan 0.000 0.424 46 R N -0.148 120.327 120.500 -0.042 0.000 2.081 46 R HA 0.045 4.392 4.340 0.010 0.000 0.235 46 R C 1.957 178.243 176.300 -0.024 0.000 1.131 46 R CA 0.933 57.008 56.100 -0.041 0.000 0.960 46 R CB -0.114 30.153 30.300 -0.055 0.000 0.856 46 R HN 0.218 nan 8.270 nan 0.000 0.436 47 M N 0.409 120.023 119.600 0.023 0.000 2.254 47 M HA -0.094 4.392 4.480 0.010 0.000 0.265 47 M C 1.745 178.104 176.300 0.098 0.000 1.066 47 M CA 1.522 56.875 55.300 0.089 0.000 1.123 47 M CB -0.591 32.087 32.600 0.130 0.000 1.388 47 M HN 0.145 nan 8.290 nan 0.000 0.425 48 E N 0.439 120.693 120.200 0.090 0.000 2.058 48 E HA -0.156 4.200 4.350 0.010 0.000 0.194 48 E C 2.167 178.803 176.600 0.059 0.000 0.997 48 E CA 1.067 57.535 56.400 0.113 0.000 0.801 48 E CB -0.144 29.651 29.700 0.159 0.000 0.746 48 E HN 0.438 nan 8.360 nan 0.000 0.450 49 L N -0.051 121.166 121.223 -0.011 0.000 2.056 49 L HA -0.143 4.203 4.340 0.010 0.000 0.207 49 L C 2.584 179.350 176.870 -0.173 0.000 1.078 49 L CA 0.705 55.452 54.840 -0.155 0.000 0.749 49 L CB -0.287 41.570 42.059 -0.337 0.000 0.901 49 L HN 0.237 nan 8.230 nan 0.000 0.433 50 M N 0.374 119.860 119.600 -0.191 0.000 2.149 50 M HA -0.168 4.318 4.480 0.010 0.000 0.261 50 M C 2.295 178.327 176.300 -0.448 0.000 1.064 50 M CA 2.025 57.109 55.300 -0.361 0.000 1.102 50 M CB -0.439 31.910 32.600 -0.417 0.000 1.369 50 M HN 0.202 nan 8.290 nan 0.000 0.408 51 A N -0.366 122.356 122.820 -0.164 0.000 1.908 51 A HA -0.037 4.289 4.320 0.010 0.000 0.218 51 A C 2.364 179.928 177.584 -0.033 0.000 1.181 51 A CA 2.213 54.256 52.037 0.011 0.000 0.627 51 A CB -1.446 17.683 19.000 0.216 0.000 0.818 51 A HN 0.636 nan 8.150 nan 0.000 0.445 52 A N -0.187 122.624 122.820 -0.015 0.000 1.898 52 A HA -0.057 4.269 4.320 0.010 0.000 0.216 52 A C 2.129 179.687 177.584 -0.044 0.000 1.181 52 A CA 1.469 53.517 52.037 0.019 0.000 0.620 52 A CB -0.614 18.451 19.000 0.107 0.000 0.819 52 A HN 0.493 nan 8.150 nan 0.000 0.442 53 I N -0.365 120.134 120.570 -0.119 0.000 2.127 53 I HA -0.287 3.889 4.170 0.010 0.000 0.241 53 I C 2.412 178.425 176.117 -0.175 0.000 1.075 53 I CA 1.466 62.683 61.300 -0.139 0.000 1.334 53 I CB -0.209 37.674 38.000 -0.196 0.000 1.040 53 I HN 0.178 nan 8.210 nan 0.000 0.405 54 K N 0.804 121.009 120.400 -0.324 0.000 2.057 54 K HA -0.067 4.259 4.320 0.010 0.000 0.206 54 K C 2.132 178.663 176.600 -0.115 0.000 1.050 54 K CA 1.447 57.530 56.287 -0.339 0.000 0.935 54 K CB -0.929 31.035 32.500 -0.893 0.000 0.715 54 K HN 0.441 nan 8.250 nan 0.000 0.439 55 G N 1.749 110.511 108.800 -0.063 0.000 2.446 55 G HA2 -0.231 3.735 3.960 0.010 0.000 0.217 55 G HA3 -0.231 3.735 3.960 0.010 0.000 0.217 55 G C 1.696 176.561 174.900 -0.057 0.000 1.168 55 G CA 0.660 45.757 45.100 -0.005 0.000 0.771 55 G HN 0.168 nan 8.290 nan 0.000 0.551 56 L N 0.038 121.215 121.223 -0.076 0.000 2.093 56 L HA -0.023 4.323 4.340 0.010 0.000 0.208 56 L C 2.815 179.652 176.870 -0.055 0.000 1.085 56 L CA 1.065 55.837 54.840 -0.113 0.000 0.755 56 L CB -0.388 41.656 42.059 -0.026 0.000 0.904 56 L HN 0.276 nan 8.230 nan 0.000 0.435 57 E N 0.139 120.328 120.200 -0.018 0.000 2.265 57 E HA -0.179 4.178 4.350 0.010 0.000 0.196 57 E C 2.117 178.726 176.600 0.015 0.000 0.996 57 E CA 0.892 57.299 56.400 0.013 0.000 0.832 57 E CB -0.067 29.623 29.700 -0.016 0.000 0.756 57 E HN 0.497 nan 8.360 nan 0.000 0.491 58 A N 0.759 123.576 122.820 -0.003 0.000 2.167 58 A HA 0.026 4.352 4.320 0.010 0.000 0.214 58 A C 0.990 178.568 177.584 -0.011 0.000 1.151 58 A CA 0.112 52.156 52.037 0.012 0.000 0.735 58 A CB -0.178 18.841 19.000 0.032 0.000 0.802 58 A HN 0.069 nan 8.150 nan 0.000 0.467 59 L N 0.222 121.414 121.223 -0.051 0.000 2.410 59 L HA 0.114 4.460 4.340 0.010 0.000 0.273 59 L C 1.129 178.013 176.870 0.023 0.000 1.152 59 L CA -0.278 54.521 54.840 -0.069 0.000 0.855 59 L CB 0.808 42.717 42.059 -0.249 0.000 1.129 59 L HN 0.249 nan 8.230 nan 0.000 0.463 60 K N 1.878 122.285 120.400 0.011 0.000 2.243 60 K HA 0.015 4.341 4.320 0.010 0.000 0.201 60 K C 0.310 176.933 176.600 0.038 0.000 1.051 60 K CA 0.582 56.882 56.287 0.023 0.000 0.970 60 K CB 0.198 32.700 32.500 0.002 0.000 0.755 60 K HN 0.628 nan 8.250 nan 0.000 0.465 61 E N 0.877 121.108 120.200 0.051 0.000 2.393 61 E HA 0.325 4.682 4.350 0.010 0.000 0.273 61 E C -3.075 173.609 176.600 0.139 0.000 0.918 61 E CA -2.938 53.494 56.400 0.053 0.000 0.773 61 E CB 1.066 30.769 29.700 0.004 0.000 1.275 61 E HN -0.298 nan 8.360 nan 0.000 0.451 62 P HA 0.195 nan 4.420 nan 0.000 0.264 62 P C -1.112 176.278 177.300 0.149 0.000 1.183 62 P CA 0.506 63.637 63.100 0.051 0.000 0.763 62 P CB 0.587 32.251 31.700 -0.059 0.000 0.807 63 A N 3.066 126.086 122.820 0.333 0.000 2.527 63 A HA 0.696 5.022 4.320 0.010 0.000 0.293 63 A C -0.746 176.891 177.584 0.087 0.000 1.117 63 A CA -0.842 51.266 52.037 0.118 0.000 0.723 63 A CB 1.432 20.423 19.000 -0.015 0.000 1.313 63 A HN 0.480 nan 8.150 nan 0.000 0.411 64 R N 0.523 121.032 120.500 0.015 0.000 2.297 64 R HA 0.607 4.953 4.340 0.010 0.000 0.308 64 R C -1.570 174.704 176.300 -0.043 0.000 1.029 64 R CA -0.102 55.995 56.100 -0.004 0.000 0.929 64 R CB 0.826 31.126 30.300 0.000 0.000 1.046 64 R HN 0.482 nan 8.270 nan 0.000 0.461 65 V N 4.599 124.464 119.914 -0.082 0.000 2.588 65 V HA 0.283 4.410 4.120 0.010 0.000 0.304 65 V C -0.760 175.230 176.094 -0.173 0.000 1.042 65 V CA -0.927 61.287 62.300 -0.144 0.000 0.877 65 V CB 1.951 33.645 31.823 -0.216 0.000 0.996 65 V HN 0.734 nan 8.190 nan 0.000 0.425 66 Q N 4.242 123.962 119.800 -0.134 0.000 2.347 66 Q HA 0.537 4.884 4.340 0.010 0.000 0.262 66 Q C -1.013 174.862 176.000 -0.209 0.000 0.980 66 Q CA -0.271 55.459 55.803 -0.122 0.000 0.867 66 Q CB 2.755 31.523 28.738 0.050 0.000 1.242 66 Q HN 0.686 nan 8.270 nan 0.000 0.453 67 L N 3.655 124.649 121.223 -0.381 0.000 2.298 67 L HA 0.425 4.771 4.340 0.010 0.000 0.284 67 L C -1.461 175.225 176.870 -0.308 0.000 1.013 67 L CA -0.745 53.880 54.840 -0.357 0.000 0.824 67 L CB 0.750 42.479 42.059 -0.549 0.000 1.221 67 L HN 0.499 nan 8.230 nan 0.000 0.418 68 Y N 3.665 123.897 120.300 -0.113 0.000 2.353 68 Y HA 0.491 5.048 4.550 0.011 0.000 0.340 68 Y C 0.326 176.304 175.900 0.130 0.000 0.972 68 Y CA -0.062 58.066 58.100 0.048 0.000 1.157 68 Y CB 1.961 40.436 38.460 0.025 0.000 1.157 68 Y HN 0.514 nan 8.280 nan 0.000 0.495 69 S N 1.346 117.205 115.700 0.264 0.000 2.548 69 S HA 0.189 4.665 4.470 0.010 0.000 0.286 69 S C 0.040 174.772 174.600 0.220 0.000 1.098 69 S CA -0.732 57.611 58.200 0.239 0.000 0.930 69 S CB 1.261 64.592 63.200 0.218 0.000 1.070 69 S HN 0.784 nan 8.310 nan 0.000 0.480 70 D N 1.910 122.429 120.400 0.198 0.000 2.349 70 D HA 0.105 4.751 4.640 0.010 0.000 0.224 70 D C 0.326 176.722 176.300 0.159 0.000 1.029 70 D CA 0.337 54.437 54.000 0.167 0.000 0.879 70 D CB 0.256 41.143 40.800 0.145 0.000 0.906 70 D HN 0.301 nan 8.370 nan 0.000 0.528 71 S N -0.507 115.298 115.700 0.175 0.000 2.400 71 S HA 0.476 4.952 4.470 0.010 0.000 0.295 71 S C 1.305 176.021 174.600 0.193 0.000 1.113 71 S CA -0.101 58.215 58.200 0.193 0.000 1.064 71 S CB 0.784 64.114 63.200 0.215 0.000 0.990 71 S HN 0.255 nan 8.310 nan 0.000 0.502 72 A N 5.606 128.543 122.820 0.194 0.000 1.933 72 A HA -0.051 4.275 4.320 0.010 0.000 0.218 72 A C 1.725 179.459 177.584 0.249 0.000 1.175 72 A CA 1.402 53.546 52.037 0.179 0.000 0.628 72 A CB -1.023 18.081 19.000 0.174 0.000 0.814 72 A HN 0.986 nan 8.150 nan 0.000 0.444 73 Y N 0.208 120.627 120.300 0.198 0.000 2.081 73 Y HA -0.235 4.319 4.550 0.008 0.000 0.280 73 Y C 2.049 178.168 175.900 0.365 0.000 1.163 73 Y CA 2.066 60.350 58.100 0.307 0.000 1.135 73 Y CB -0.564 38.061 38.460 0.276 0.000 0.970 73 Y HN 0.270 nan 8.280 nan 0.000 0.498 74 L N -0.630 120.734 121.223 0.235 0.000 1.988 74 L HA -0.120 4.226 4.340 0.010 0.000 0.207 74 L C 2.303 179.148 176.870 -0.041 0.000 1.071 74 L CA 1.916 56.823 54.840 0.111 0.000 0.744 74 L CB -1.133 40.984 42.059 0.098 0.000 0.893 74 L HN 0.120 nan 8.230 nan 0.000 0.433 75 V N 0.497 120.400 119.914 -0.018 0.000 2.427 75 V HA -0.231 3.896 4.120 0.010 0.000 0.248 75 V C 2.387 178.329 176.094 -0.253 0.000 1.051 75 V CA 1.727 63.960 62.300 -0.111 0.000 1.048 75 V CB -1.014 30.815 31.823 0.009 0.000 0.666 75 V HN 0.503 nan 8.190 nan 0.000 0.456 76 N N 0.859 119.409 118.700 -0.250 0.000 2.120 76 N HA -0.113 4.634 4.740 0.010 0.000 0.188 76 N C 1.902 176.877 175.510 -0.892 0.000 1.024 76 N CA 1.666 54.368 53.050 -0.579 0.000 0.852 76 N CB -0.550 37.622 38.487 -0.524 0.000 1.003 76 N HN 0.488 nan 8.380 nan 0.000 0.424 77 A N 0.916 123.426 122.820 -0.516 0.000 1.933 77 A HA -0.093 4.233 4.320 0.010 0.000 0.218 77 A C 2.093 179.290 177.584 -0.646 0.000 1.175 77 A CA 1.285 52.975 52.037 -0.578 0.000 0.628 77 A CB -0.231 18.447 19.000 -0.536 0.000 0.814 77 A HN 0.106 nan 8.150 nan 0.000 0.444 78 M N -0.423 118.841 119.600 -0.560 0.000 2.287 78 M HA 0.037 4.523 4.480 0.010 0.000 0.266 78 M C 1.095 177.129 176.300 -0.444 0.000 1.079 78 M CA 1.042 56.010 55.300 -0.553 0.000 1.146 78 M CB -1.463 30.583 32.600 -0.924 0.000 1.374 78 M HN 0.324 nan 8.290 nan 0.000 0.435 79 N N 0.332 118.763 118.700 -0.448 0.000 2.392 79 N HA -0.024 4.723 4.740 0.010 0.000 0.177 79 N C 1.034 176.298 175.510 -0.411 0.000 1.066 79 N CA 0.576 53.418 53.050 -0.347 0.000 0.895 79 N CB 0.185 38.514 38.487 -0.264 0.000 0.988 79 N HN 0.286 nan 8.380 nan 0.000 0.457 80 E N -0.454 119.350 120.200 -0.659 0.000 2.481 80 E HA 0.218 4.574 4.350 0.010 0.000 0.198 80 E C 0.825 177.081 176.600 -0.573 0.000 1.027 80 E CA -0.037 55.932 56.400 -0.718 0.000 0.900 80 E CB 0.223 29.162 29.700 -1.270 0.000 0.993 80 E HN 0.288 nan 8.360 nan 0.000 0.482 81 G N 1.005 109.506 108.800 -0.497 0.000 2.159 81 G HA2 -0.238 3.728 3.960 0.010 0.000 0.256 81 G HA3 -0.238 3.728 3.960 0.010 0.000 0.256 81 G C 0.716 175.427 174.900 -0.315 0.000 0.977 81 G CA 0.353 45.260 45.100 -0.323 0.000 0.652 81 G HN 0.174 nan 8.290 nan 0.000 0.531 82 W N -0.158 120.743 121.300 -0.665 0.000 2.379 82 W HA 0.196 4.864 4.660 0.013 0.000 0.307 82 W C 2.365 177.913 176.519 -1.619 0.000 1.200 82 W CA 1.067 57.754 57.345 -1.097 0.000 1.297 82 W CB -1.420 27.321 29.460 -1.199 0.000 1.140 82 W HN 0.383 nan 8.180 nan 0.000 0.507 83 L N 1.563 122.096 121.223 -1.149 0.000 2.042 83 L HA -0.206 4.140 4.340 0.010 0.000 0.210 83 L C 2.149 178.712 176.870 -0.512 0.000 1.076 83 L CA 2.053 56.365 54.840 -0.879 0.000 0.749 83 L CB -0.800 40.942 42.059 -0.528 0.000 0.893 83 L HN -0.288 nan 8.230 nan 0.000 0.432 84 K N -0.100 120.054 120.400 -0.410 0.000 2.148 84 K HA -0.055 4.271 4.320 0.010 0.000 0.204 84 K C 2.195 178.625 176.600 -0.284 0.000 1.050 84 K CA 1.168 57.286 56.287 -0.283 0.000 0.942 84 K CB -0.419 31.955 32.500 -0.210 0.000 0.724 84 K HN 0.429 nan 8.250 nan 0.000 0.446 85 R N -0.575 119.732 120.500 -0.322 0.000 2.090 85 R HA -0.078 4.268 4.340 0.010 0.000 0.228 85 R C 2.121 178.307 176.300 -0.189 0.000 1.110 85 R CA 0.833 56.789 56.100 -0.239 0.000 0.973 85 R CB -0.176 29.996 30.300 -0.213 0.000 0.869 85 R HN 0.282 nan 8.270 nan 0.000 0.440 86 W N 0.741 121.834 121.300 -0.345 0.000 2.355 86 W HA -0.103 4.564 4.660 0.013 0.000 0.309 86 W C 2.206 178.248 176.519 -0.795 0.000 1.206 86 W CA 0.207 57.271 57.345 -0.468 0.000 1.284 86 W CB -1.157 28.031 29.460 -0.455 0.000 1.145 86 W HN -0.162 nan 8.180 nan 0.000 0.502 87 V N 0.814 120.286 119.914 -0.737 0.000 2.295 87 V HA -0.310 3.817 4.120 0.010 0.000 0.246 87 V C 2.431 178.240 176.094 -0.475 0.000 1.049 87 V CA 2.374 64.125 62.300 -0.916 0.000 1.024 87 V CB -0.906 30.590 31.823 -0.545 0.000 0.648 87 V HN 0.131 nan 8.190 nan 0.000 0.447 88 K N 0.422 120.644 120.400 -0.297 0.000 2.147 88 K HA -0.160 4.167 4.320 0.010 0.000 0.205 88 K C 1.227 177.741 176.600 -0.143 0.000 1.049 88 K CA 1.933 58.113 56.287 -0.178 0.000 0.936 88 K CB -0.211 32.206 32.500 -0.140 0.000 0.722 88 K HN 0.589 nan 8.250 nan 0.000 0.446 89 N N -0.298 118.314 118.700 -0.147 0.000 2.327 89 N HA 0.111 4.857 4.740 0.010 0.000 0.231 89 N C -0.278 175.186 175.510 -0.077 0.000 1.130 89 N CA 0.240 53.240 53.050 -0.083 0.000 0.845 89 N CB 1.035 39.499 38.487 -0.038 0.000 1.073 89 N HN 0.354 nan 8.380 nan 0.000 0.496 90 G N 0.817 109.537 108.800 -0.134 0.000 2.249 90 G HA2 -0.291 3.675 3.960 0.010 0.000 0.273 90 G HA3 -0.291 3.675 3.960 0.010 0.000 0.273 90 G C -0.115 174.856 174.900 0.117 0.000 1.036 90 G CA -0.083 45.004 45.100 -0.022 0.000 0.824 90 G HN 0.618 nan 8.290 nan 0.000 0.504 91 W N -2.089 119.224 121.300 0.022 0.000 5.121 91 W HA -0.203 4.453 4.660 -0.006 0.000 0.372 91 W C 0.929 177.378 176.519 -0.117 0.000 1.394 91 W CA 1.124 58.446 57.345 -0.039 0.000 0.885 91 W CB -1.569 27.875 29.460 -0.026 0.000 2.520 91 W HN 0.590 nan 8.180 nan 0.000 1.455 98 P HA 0.153 nan 4.420 nan 0.000 0.276 98 P C -0.585 176.655 177.300 -0.100 0.000 1.230 98 P CA -0.300 62.775 63.100 -0.043 0.000 0.776 98 P CB 1.111 32.797 31.700 -0.024 0.000 0.888 99 V N 3.351 123.169 119.914 -0.160 0.000 2.872 99 V HA -0.023 4.103 4.120 0.010 0.000 0.307 99 V C 1.106 177.127 176.094 -0.122 0.000 1.072 99 V CA 0.169 62.283 62.300 -0.310 0.000 1.148 99 V CB -0.048 31.387 31.823 -0.647 0.000 0.954 99 V HN 0.540 nan 8.190 nan 0.000 0.490 100 E N 3.014 123.187 120.200 -0.045 0.000 2.349 100 E HA 0.205 4.561 4.350 0.010 0.000 0.265 100 E C 0.359 177.059 176.600 0.166 0.000 1.064 100 E CA -0.122 56.308 56.400 0.050 0.000 0.886 100 E CB 0.332 30.072 29.700 0.067 0.000 1.036 100 E HN 0.770 nan 8.360 nan 0.000 0.413 101 N N 0.549 119.290 118.700 0.068 0.000 2.754 101 N HA -0.217 4.529 4.740 0.010 0.000 0.248 101 N C 0.684 176.200 175.510 0.010 0.000 1.093 101 N CA 0.203 53.265 53.050 0.020 0.000 0.699 101 N CB -1.403 37.098 38.487 0.024 0.000 1.016 101 N HN 0.478 nan 8.380 nan 0.000 0.552 102 I N 0.747 121.273 120.570 -0.074 0.000 2.264 102 I HA -0.315 3.861 4.170 0.010 0.000 0.248 102 I C 2.404 178.308 176.117 -0.354 0.000 1.111 102 I CA 1.790 62.877 61.300 -0.355 0.000 1.382 102 I CB -0.324 37.313 38.000 -0.604 0.000 1.060 102 I HN 0.400 nan 8.210 nan 0.000 0.418 103 D N 1.577 121.838 120.400 -0.232 0.000 2.133 103 D HA -0.230 4.416 4.640 0.010 0.000 0.195 103 D C 2.084 178.290 176.300 -0.158 0.000 0.997 103 D CA 1.644 55.535 54.000 -0.181 0.000 0.840 103 D CB -0.751 39.968 40.800 -0.134 0.000 0.947 103 D HN 0.374 nan 8.370 nan 0.000 0.452 104 L N -1.434 119.674 121.223 -0.193 0.000 2.095 104 L HA 0.012 4.359 4.340 0.010 0.000 0.204 104 L C 2.732 179.476 176.870 -0.211 0.000 1.080 104 L CA 0.754 55.447 54.840 -0.245 0.000 0.759 104 L CB -0.628 41.221 42.059 -0.351 0.000 0.914 104 L HN 0.043 nan 8.230 nan 0.000 0.439 105 W N 0.387 121.664 121.300 -0.039 0.000 2.350 105 W HA -0.182 4.482 4.660 0.008 0.000 0.289 105 W C 2.791 179.375 176.519 0.109 0.000 1.215 105 W CA 0.364 57.759 57.345 0.084 0.000 1.236 105 W CB -0.185 29.424 29.460 0.247 0.000 1.130 105 W HN 0.155 nan 8.180 nan 0.000 0.541 106 Q N 0.337 120.222 119.800 0.142 0.000 2.119 106 Q HA -0.170 4.177 4.340 0.010 0.000 0.201 106 Q C 1.944 178.022 176.000 0.131 0.000 0.972 106 Q CA 1.171 57.066 55.803 0.153 0.000 0.847 106 Q CB -0.440 28.294 28.738 -0.007 0.000 0.903 106 Q HN 0.389 nan 8.270 nan 0.000 0.433 107 E N 0.560 120.794 120.200 0.057 0.000 2.047 107 E HA -0.102 4.254 4.350 0.010 0.000 0.191 107 E C 2.147 178.794 176.600 0.078 0.000 0.987 107 E CA 0.478 56.899 56.400 0.035 0.000 0.799 107 E CB -0.098 29.584 29.700 -0.031 0.000 0.752 107 E HN 0.287 nan 8.360 nan 0.000 0.449 108 I N 1.156 121.791 120.570 0.109 0.000 2.163 108 I HA -0.284 3.892 4.170 0.010 0.000 0.243 108 I C 2.615 178.851 176.117 0.200 0.000 1.085 108 I CA 1.021 62.420 61.300 0.166 0.000 1.347 108 I CB -1.057 37.086 38.000 0.237 0.000 1.044 108 I HN 0.125 nan 8.210 nan 0.000 0.408 109 L N 0.479 121.846 121.223 0.242 0.000 2.013 109 L HA -0.275 4.071 4.340 0.010 0.000 0.212 109 L C 2.654 179.606 176.870 0.136 0.000 1.073 109 L CA 1.728 56.690 54.840 0.202 0.000 0.753 109 L CB -0.542 41.671 42.059 0.257 0.000 0.890 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 K N -0.154 120.317 120.400 0.118 0.000 2.057 110 K HA -0.157 4.169 4.320 0.010 0.000 0.207 110 K C 2.049 178.685 176.600 0.059 0.000 1.049 110 K CA 1.199 57.530 56.287 0.074 0.000 0.931 110 K CB -0.205 32.330 32.500 0.058 0.000 0.714 110 K HN 0.235 nan 8.250 nan 0.000 0.440 111 L N 0.741 122.019 121.223 0.091 0.000 2.217 111 L HA -0.102 4.244 4.340 0.010 0.000 0.211 111 L C 2.310 179.267 176.870 0.145 0.000 1.107 111 L CA 1.197 56.111 54.840 0.123 0.000 0.783 111 L CB -0.536 41.614 42.059 0.151 0.000 0.919 111 L HN 0.341 nan 8.230 nan 0.000 0.442 112 T N -5.994 108.646 114.554 0.144 0.000 3.129 112 T HA -0.003 4.353 4.350 0.010 0.000 0.251 112 T C 1.518 176.263 174.700 0.074 0.000 1.117 112 T CA 0.680 62.866 62.100 0.144 0.000 1.034 112 T CB -0.068 68.919 68.868 0.198 0.000 0.968 112 T HN 0.108 nan 8.240 nan 0.000 0.526 113 T N 1.984 116.560 114.554 0.037 0.000 2.939 113 T HA 0.290 4.647 4.350 0.010 0.000 0.254 113 T C 1.816 176.474 174.700 -0.069 0.000 1.041 113 T CA 0.373 62.470 62.100 -0.005 0.000 1.142 113 T CB -0.229 68.639 68.868 0.000 0.000 0.874 113 T HN 0.272 nan 8.240 nan 0.000 0.452 114 L N 0.051 121.190 121.223 -0.141 0.000 2.083 114 L HA -0.015 4.331 4.340 0.010 0.000 0.209 114 L C 0.966 177.539 176.870 -0.494 0.000 1.083 114 L CA 1.050 55.674 54.840 -0.360 0.000 0.752 114 L CB -0.335 41.409 42.059 -0.526 0.000 0.899 114 L HN 0.363 nan 8.230 nan 0.000 0.433 115 H N -0.473 118.594 119.070 -0.006 0.000 2.622 115 H HA 0.418 4.980 4.556 0.010 0.000 0.363 115 H C -0.384 174.931 175.328 -0.022 0.000 1.151 115 H CA -0.722 55.312 56.048 -0.024 0.000 1.184 115 H CB 1.323 31.062 29.762 -0.038 0.000 1.643 115 H HN -0.008 nan 8.280 nan 0.000 0.531 116 R N 1.896 122.447 120.500 0.084 0.000 2.230 116 R HA 0.350 4.696 4.340 0.010 0.000 0.337 116 R C -0.775 175.516 176.300 -0.014 0.000 1.063 116 R CA -0.529 55.588 56.100 0.028 0.000 0.935 116 R CB 0.629 30.935 30.300 0.010 0.000 1.121 116 R HN 0.177 nan 8.270 nan 0.000 0.486 117 V N 2.551 122.446 119.914 -0.031 0.000 2.435 117 V HA 0.309 4.435 4.120 0.010 0.000 0.290 117 V C 0.506 176.467 176.094 -0.222 0.000 1.030 117 V CA -0.791 61.390 62.300 -0.198 0.000 0.881 117 V CB 1.745 33.385 31.823 -0.304 0.000 0.983 117 V HN 0.747 nan 8.190 nan 0.000 0.445 118 T N 1.492 115.839 114.554 -0.345 0.000 2.824 118 T HA 0.761 5.117 4.350 0.010 0.000 0.280 118 T C -0.870 173.433 174.700 -0.663 0.000 0.995 118 T CA -0.414 61.475 62.100 -0.352 0.000 1.009 118 T CB 0.981 69.670 68.868 -0.298 0.000 0.955 118 T HN 0.198 nan 8.240 nan 0.000 0.452 119 F N 1.886 121.545 119.950 -0.486 0.000 2.443 119 F HA 0.469 5.003 4.527 0.012 0.000 0.335 119 F C 0.873 176.278 175.800 -0.658 0.000 1.104 119 F CA -0.809 56.924 58.000 -0.444 0.000 1.013 119 F CB 1.561 40.418 39.000 -0.238 0.000 1.136 119 F HN 0.571 nan 8.300 nan 0.000 0.470 120 H N 1.472 120.428 119.070 -0.189 0.000 2.589 120 H HA 0.259 4.822 4.556 0.011 0.000 0.351 120 H C -0.882 174.420 175.328 -0.044 0.000 1.074 120 H CA -1.131 54.785 56.048 -0.220 0.000 1.203 120 H CB 2.261 31.642 29.762 -0.636 0.000 1.558 120 H HN 0.341 nan 8.280 nan 0.000 0.522 121 K N 2.639 123.124 120.400 0.141 0.000 2.276 121 K HA 0.286 4.612 4.320 0.010 0.000 0.283 121 K C -0.457 176.264 176.600 0.201 0.000 1.044 121 K CA -0.518 55.861 56.287 0.154 0.000 0.944 121 K CB 0.385 32.947 32.500 0.104 0.000 1.012 121 K HN 0.432 nan 8.250 nan 0.000 0.472 122 V N 0.730 120.776 119.914 0.220 0.000 2.850 122 V HA 0.563 4.689 4.120 0.010 0.000 0.315 122 V C -0.577 175.608 176.094 0.152 0.000 1.064 122 V CA -0.767 61.661 62.300 0.213 0.000 0.979 122 V CB 1.591 33.569 31.823 0.257 0.000 1.039 122 V HN 0.701 nan 8.190 nan 0.000 0.452 123 K N 3.124 123.598 120.400 0.124 0.000 2.231 123 K HA 0.591 4.918 4.320 0.010 0.000 0.255 123 K C 0.413 177.063 176.600 0.083 0.000 1.108 123 K CA 0.495 56.839 56.287 0.095 0.000 0.997 123 K CB 0.508 33.054 32.500 0.078 0.000 1.549 123 K HN 1.515 nan 8.250 nan 0.000 0.419 127 D N 2.386 122.802 120.400 0.027 0.000 2.178 127 D HA -0.021 4.625 4.640 0.010 0.000 0.202 127 D C 0.424 176.727 176.300 0.004 0.000 0.974 127 D CA 1.615 55.637 54.000 0.036 0.000 0.841 127 D CB -0.047 40.803 40.800 0.085 0.000 0.953 127 D HN 0.817 nan 8.370 nan 0.000 0.478 128 N N -2.487 116.195 118.700 -0.030 0.000 2.961 128 N HA 0.192 4.938 4.740 0.010 0.000 0.245 128 N C -2.619 172.763 175.510 -0.213 0.000 1.404 128 N CA -1.004 51.986 53.050 -0.101 0.000 0.880 128 N CB 1.325 39.781 38.487 -0.052 0.000 1.461 128 N HN -0.380 nan 8.380 nan 0.000 0.510 129 P HA -0.029 nan 4.420 nan 0.000 0.226 129 P C 0.307 177.249 177.300 -0.597 0.000 1.153 129 P CA 1.156 63.942 63.100 -0.523 0.000 0.777 129 P CB -0.076 31.209 31.700 -0.692 0.000 0.794 130 Y N -0.055 120.013 120.300 -0.387 0.000 2.231 130 Y HA 0.013 4.569 4.550 0.010 0.000 0.294 130 Y C 2.444 178.141 175.900 -0.338 0.000 1.120 130 Y CA 0.793 58.542 58.100 -0.585 0.000 1.141 130 Y CB -1.586 36.003 38.460 -1.452 0.000 1.022 130 Y HN -0.072 nan 8.280 nan 0.000 0.523 131 N N -0.122 118.534 118.700 -0.074 0.000 2.166 131 N HA -0.155 4.591 4.740 0.010 0.000 0.186 131 N C 1.871 177.409 175.510 0.047 0.000 1.019 131 N CA 1.518 54.637 53.050 0.115 0.000 0.856 131 N CB -0.287 38.315 38.487 0.191 0.000 0.993 131 N HN 0.256 nan 8.380 nan 0.000 0.426 132 S N 0.832 116.511 115.700 -0.034 0.000 2.368 132 S HA -0.133 4.343 4.470 0.010 0.000 0.225 132 S C 1.946 176.530 174.600 -0.028 0.000 1.030 132 S CA 0.956 59.134 58.200 -0.036 0.000 0.999 132 S CB -0.058 63.093 63.200 -0.082 0.000 0.844 132 S HN 0.284 nan 8.310 nan 0.000 0.459 133 R N 2.118 122.587 120.500 -0.051 0.000 2.075 133 R HA 0.094 4.440 4.340 0.010 0.000 0.232 133 R C 2.152 178.469 176.300 0.029 0.000 1.126 133 R CA 1.672 57.760 56.100 -0.021 0.000 0.963 133 R CB -1.057 29.227 30.300 -0.027 0.000 0.858 133 R HN 0.288 nan 8.270 nan 0.000 0.435 134 A N 0.371 123.233 122.820 0.071 0.000 1.908 134 A HA -0.233 4.093 4.320 0.010 0.000 0.218 134 A C 2.011 179.649 177.584 0.091 0.000 1.181 134 A CA 2.088 54.194 52.037 0.115 0.000 0.627 134 A CB -1.035 18.077 19.000 0.187 0.000 0.818 134 A HN 0.564 nan 8.150 nan 0.000 0.445 135 D N -0.765 119.682 120.400 0.077 0.000 2.104 135 D HA -0.210 4.436 4.640 0.010 0.000 0.194 135 D C 1.956 178.277 176.300 0.034 0.000 0.994 135 D CA 1.656 55.694 54.000 0.062 0.000 0.830 135 D CB -0.207 40.626 40.800 0.055 0.000 0.959 135 D HN 0.625 nan 8.370 nan 0.000 0.452 136 E N -0.447 119.763 120.200 0.016 0.000 2.077 136 E HA -0.170 4.186 4.350 0.010 0.000 0.193 136 E C 2.292 178.887 176.600 -0.008 0.000 0.989 136 E CA 0.728 57.127 56.400 -0.001 0.000 0.800 136 E CB -0.135 29.558 29.700 -0.012 0.000 0.746 136 E HN 0.372 nan 8.360 nan 0.000 0.452 137 L N 0.220 121.441 121.223 -0.005 0.000 2.093 137 L HA -0.145 4.201 4.340 0.010 0.000 0.208 137 L C 2.620 179.453 176.870 -0.062 0.000 1.085 137 L CA 0.952 55.774 54.840 -0.031 0.000 0.755 137 L CB -0.387 41.663 42.059 -0.015 0.000 0.904 137 L HN 0.219 nan 8.230 nan 0.000 0.435 138 A N 0.082 122.887 122.820 -0.025 0.000 1.898 138 A HA -0.184 4.142 4.320 0.010 0.000 0.216 138 A C 2.373 179.944 177.584 -0.022 0.000 1.181 138 A CA 1.323 53.340 52.037 -0.033 0.000 0.620 138 A CB -0.400 18.627 19.000 0.045 0.000 0.819 138 A HN 0.305 nan 8.150 nan 0.000 0.442 139 R N -1.222 119.277 120.500 -0.003 0.000 2.092 139 R HA -0.049 4.297 4.340 0.010 0.000 0.231 139 R C 2.064 178.355 176.300 -0.015 0.000 1.119 139 R CA 1.255 57.356 56.100 0.003 0.000 0.970 139 R CB -0.464 29.840 30.300 0.007 0.000 0.864 139 R HN 0.486 nan 8.270 nan 0.000 0.440 140 L N 0.788 121.991 121.223 -0.033 0.000 2.093 140 L HA -0.054 4.292 4.340 0.010 0.000 0.208 140 L C 2.218 179.047 176.870 -0.068 0.000 1.085 140 L CA 1.715 56.526 54.840 -0.048 0.000 0.755 140 L CB -0.503 41.525 42.059 -0.051 0.000 0.904 140 L HN 0.095 nan 8.230 nan 0.000 0.435 141 A N -0.095 122.675 122.820 -0.083 0.000 1.908 141 A HA -0.203 4.123 4.320 0.010 0.000 0.218 141 A C 2.249 179.813 177.584 -0.034 0.000 1.181 141 A CA 2.179 54.161 52.037 -0.092 0.000 0.627 141 A CB -0.888 18.021 19.000 -0.152 0.000 0.818 141 A HN 0.525 nan 8.150 nan 0.000 0.445 142 I N -0.729 119.867 120.570 0.043 0.000 2.226 142 I HA -0.257 3.919 4.170 0.010 0.000 0.245 142 I C 2.547 178.644 176.117 -0.034 0.000 1.100 142 I CA 1.908 63.269 61.300 0.102 0.000 1.374 142 I CB -0.280 37.787 38.000 0.112 0.000 1.057 142 I HN 0.376 nan 8.210 nan 0.000 0.413 143 K N 1.381 121.755 120.400 -0.044 0.000 2.057 143 K HA -0.184 4.142 4.320 0.010 0.000 0.206 143 K C 1.912 178.452 176.600 -0.099 0.000 1.050 143 K CA 1.417 57.669 56.287 -0.058 0.000 0.935 143 K CB 0.004 32.479 32.500 -0.042 0.000 0.715 143 K HN 0.266 nan 8.250 nan 0.000 0.439 144 E N 0.129 120.255 120.200 -0.123 0.000 2.267 144 E HA -0.136 4.220 4.350 0.010 0.000 0.197 144 E C -0.062 176.402 176.600 -0.227 0.000 0.998 144 E CA 0.855 57.166 56.400 -0.148 0.000 0.830 144 E CB 0.006 29.621 29.700 -0.141 0.000 0.751 144 E HN 0.375 nan 8.360 nan 0.000 0.491 145 N N 0.000 118.491 118.700 -0.349 0.000 1.763 145 N HA 0.000 4.746 4.740 0.010 0.000 0.220 145 N CA 0.000 52.738 53.050 -0.519 0.000 0.885 145 N CB 0.000 37.665 38.487 -1.370 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667