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 3hde_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPPSLRKAVA AAIGGGAIAI ASVLITGPSG NDGLEGVSYI PYKDIVGVWT DATA SEQUENCE VcHGHTGKDI MLGKTYTKAE cKALLNKDLA TVARQINPYI KVDIPETMRG DATA SEQUENCE ALYSFVYNVG AGNFRTSTLL RKINQGDIKG AcDQLRRWTY AXXXXXXXLM DATA SEQUENCE TRREIEREIc LWGQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 P HA 0.250 nan 4.420 nan 0.000 0.257 2 P C -2.249 175.071 177.300 0.034 0.000 1.227 2 P CA -0.735 62.382 63.100 0.029 0.000 0.981 2 P CB -0.554 31.166 31.700 0.033 0.000 1.044 3 P HA -0.222 nan 4.420 nan 0.000 0.219 3 P C 1.703 179.025 177.300 0.037 0.000 1.144 3 P CA 1.348 64.463 63.100 0.026 0.000 0.806 3 P CB 0.070 31.778 31.700 0.013 0.000 0.771 4 S N -1.266 114.454 115.700 0.033 0.000 2.382 4 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 4 S C 1.657 176.283 174.600 0.044 0.000 1.027 4 S CA 0.922 59.143 58.200 0.034 0.000 0.991 4 S CB -0.734 62.483 63.200 0.027 0.000 0.823 4 S HN 0.010 nan 8.310 nan 0.000 0.469 5 L N 1.605 122.859 121.223 0.052 0.000 2.249 5 L HA 0.341 4.681 4.340 -0.001 0.000 0.207 5 L C 2.256 179.192 176.870 0.111 0.000 1.090 5 L CA 1.317 56.196 54.840 0.065 0.000 0.802 5 L CB -0.620 41.476 42.059 0.061 0.000 0.947 5 L HN 0.285 nan 8.230 nan 0.000 0.453 6 R N -0.289 120.288 120.500 0.128 0.000 2.159 6 R HA -0.157 4.183 4.340 -0.001 0.000 0.237 6 R C 1.982 178.416 176.300 0.223 0.000 1.131 6 R CA 1.664 57.889 56.100 0.209 0.000 0.982 6 R CB -0.127 30.230 30.300 0.096 0.000 0.868 6 R HN 0.295 nan 8.270 nan 0.000 0.453 7 K N -0.728 119.747 120.400 0.124 0.000 2.166 7 K HA 0.140 4.460 4.320 -0.001 0.000 0.201 7 K C 2.067 178.708 176.600 0.068 0.000 1.052 7 K CA 0.789 57.133 56.287 0.096 0.000 0.969 7 K CB 0.069 32.605 32.500 0.060 0.000 0.761 7 K HN 0.232 nan 8.250 nan 0.000 0.459 8 A N 1.287 124.136 122.820 0.049 0.000 1.902 8 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 8 A C 2.327 179.904 177.584 -0.011 0.000 1.181 8 A CA 1.301 53.347 52.037 0.016 0.000 0.623 8 A CB -0.600 18.405 19.000 0.009 0.000 0.818 8 A HN 0.034 nan 8.150 nan 0.000 0.443 9 V N -0.124 119.786 119.914 -0.007 0.000 2.270 9 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 9 V C 3.082 179.076 176.094 -0.166 0.000 1.043 9 V CA 1.906 64.138 62.300 -0.114 0.000 1.014 9 V CB -1.350 30.385 31.823 -0.147 0.000 0.645 9 V HN 0.607 nan 8.190 nan 0.000 0.447 10 A N 0.113 122.914 122.820 -0.032 0.000 1.958 10 A HA -0.229 4.091 4.320 -0.001 0.000 0.221 10 A C 2.331 179.907 177.584 -0.014 0.000 1.178 10 A CA 2.403 54.456 52.037 0.026 0.000 0.642 10 A CB -0.786 18.346 19.000 0.220 0.000 0.816 10 A HN 0.639 nan 8.150 nan 0.000 0.453 11 A N -1.004 121.811 122.820 -0.008 0.000 2.066 11 A HA 0.347 4.667 4.320 -0.001 0.000 0.218 11 A C 2.235 179.795 177.584 -0.041 0.000 1.157 11 A CA 1.596 53.625 52.037 -0.013 0.000 0.670 11 A CB -0.535 18.464 19.000 -0.003 0.000 0.804 11 A HN 1.028 nan 8.150 nan 0.000 0.453 12 A N -0.434 122.342 122.820 -0.074 0.000 2.095 12 A HA 0.248 4.568 4.320 -0.001 0.000 0.212 12 A C 1.858 179.376 177.584 -0.110 0.000 1.162 12 A CA 0.479 52.464 52.037 -0.087 0.000 0.753 12 A CB -0.389 18.550 19.000 -0.101 0.000 0.840 12 A HN 0.420 nan 8.150 nan 0.000 0.468 13 I N 0.215 120.696 120.570 -0.148 0.000 2.248 13 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 13 I C 2.570 178.623 176.117 -0.106 0.000 1.107 13 I CA 1.334 62.530 61.300 -0.174 0.000 1.373 13 I CB -0.510 37.356 38.000 -0.222 0.000 1.055 13 I HN 0.411 nan 8.210 nan 0.000 0.418 14 G N 0.260 109.018 108.800 -0.069 0.000 2.470 14 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.220 14 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.220 14 G C 1.529 176.405 174.900 -0.040 0.000 1.121 14 G CA 0.763 45.836 45.100 -0.044 0.000 0.766 14 G HN 0.533 nan 8.290 nan 0.000 0.553 15 G N -0.598 108.174 108.800 -0.047 0.000 3.042 15 G HA2 0.461 4.421 3.960 -0.001 0.000 0.212 15 G HA3 0.461 4.421 3.960 -0.001 0.000 0.212 15 G C 0.914 175.793 174.900 -0.034 0.000 1.166 15 G CA 0.515 45.594 45.100 -0.035 0.000 0.767 15 G HN 1.232 nan 8.290 nan 0.000 0.546 16 G N -1.021 107.747 108.800 -0.054 0.000 2.760 16 G HA2 0.202 4.162 3.960 -0.001 0.000 0.246 16 G HA3 0.202 4.162 3.960 -0.001 0.000 0.246 16 G C 1.130 175.991 174.900 -0.066 0.000 1.359 16 G CA 0.140 45.207 45.100 -0.054 0.000 0.861 16 G HN 1.109 nan 8.290 nan 0.000 0.541 17 A N -0.695 122.082 122.820 -0.072 0.000 1.917 17 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 17 A C 2.554 180.158 177.584 0.032 0.000 1.182 17 A CA 2.597 54.551 52.037 -0.140 0.000 0.633 17 A CB -0.395 18.404 19.000 -0.335 0.000 0.819 17 A HN 0.975 nan 8.150 nan 0.000 0.448 18 I N -0.439 120.229 120.570 0.164 0.000 2.226 18 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 18 I C 2.985 179.123 176.117 0.036 0.000 1.100 18 I CA 1.470 62.867 61.300 0.161 0.000 1.374 18 I CB -1.352 36.696 38.000 0.081 0.000 1.057 18 I HN 0.397 nan 8.210 nan 0.000 0.413 19 A N 1.222 124.037 122.820 -0.007 0.000 1.902 19 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 19 A C 2.321 179.862 177.584 -0.071 0.000 1.181 19 A CA 1.432 53.443 52.037 -0.044 0.000 0.623 19 A CB -0.739 18.231 19.000 -0.049 0.000 0.818 19 A HN 0.365 nan 8.150 nan 0.000 0.443 20 I N -0.231 120.285 120.570 -0.089 0.000 2.179 20 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 20 I C 2.995 179.054 176.117 -0.096 0.000 1.088 20 I CA 1.062 62.286 61.300 -0.127 0.000 1.357 20 I CB -0.396 37.491 38.000 -0.187 0.000 1.051 20 I HN 0.344 nan 8.210 nan 0.000 0.409 21 A N 0.215 123.002 122.820 -0.055 0.000 1.892 21 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 21 A C 2.486 180.010 177.584 -0.100 0.000 1.188 21 A CA 2.449 54.466 52.037 -0.034 0.000 0.631 21 A CB -0.940 18.109 19.000 0.083 0.000 0.822 21 A HN 0.405 nan 8.150 nan 0.000 0.447 22 S N -0.610 115.023 115.700 -0.112 0.000 2.383 22 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 22 S C 1.860 176.362 174.600 -0.164 0.000 1.030 22 S CA 1.429 59.529 58.200 -0.166 0.000 1.002 22 S CB -0.484 62.636 63.200 -0.134 0.000 0.829 22 S HN 0.359 nan 8.310 nan 0.000 0.467 23 V N 2.018 121.862 119.914 -0.117 0.000 2.307 23 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 23 V C 2.128 178.172 176.094 -0.084 0.000 1.045 23 V CA 1.496 63.738 62.300 -0.097 0.000 1.024 23 V CB -0.671 31.105 31.823 -0.078 0.000 0.651 23 V HN 0.440 nan 8.190 nan 0.000 0.449 24 L N -0.810 120.369 121.223 -0.072 0.000 2.131 24 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 24 L C 2.285 179.125 176.870 -0.052 0.000 1.092 24 L CA 1.541 56.357 54.840 -0.040 0.000 0.759 24 L CB -0.462 41.587 42.059 -0.018 0.000 0.903 24 L HN 0.282 nan 8.230 nan 0.000 0.435 25 I N -0.986 119.516 120.570 -0.114 0.000 2.406 25 I HA -0.197 3.973 4.170 -0.001 0.000 0.249 25 I C 2.429 178.463 176.117 -0.139 0.000 1.122 25 I CA 1.321 62.535 61.300 -0.144 0.000 1.431 25 I CB -0.086 37.717 38.000 -0.327 0.000 1.087 25 I HN 0.166 nan 8.210 nan 0.000 0.424 26 T N 0.118 114.544 114.554 -0.214 0.000 3.107 26 T HA 0.178 4.528 4.350 -0.001 0.000 0.249 26 T C 1.008 175.652 174.700 -0.092 0.000 1.096 26 T CA -0.013 61.937 62.100 -0.249 0.000 1.012 26 T CB -0.524 68.060 68.868 -0.472 0.000 0.977 26 T HN 0.336 nan 8.240 nan 0.000 0.527 27 G N 3.678 112.444 108.800 -0.058 0.000 2.321 27 G HA2 0.354 4.314 3.960 -0.001 0.000 0.237 27 G HA3 0.354 4.314 3.960 -0.001 0.000 0.237 27 G C -2.217 172.689 174.900 0.010 0.000 1.282 27 G CA -0.821 44.269 45.100 -0.016 0.000 0.886 27 G HN 0.336 nan 8.290 nan 0.000 0.528 28 P HA 0.153 nan 4.420 nan 0.000 0.268 28 P C -0.152 177.166 177.300 0.030 0.000 1.208 28 P CA -0.140 62.977 63.100 0.028 0.000 0.777 28 P CB 1.036 32.752 31.700 0.027 0.000 0.875 29 S N -0.474 115.246 115.700 0.032 0.000 2.568 29 S HA 0.793 5.262 4.470 -0.001 0.000 0.293 29 S C 0.302 174.919 174.600 0.029 0.000 1.089 29 S CA -0.012 58.208 58.200 0.034 0.000 0.945 29 S CB 1.653 64.878 63.200 0.040 0.000 1.077 29 S HN 0.972 nan 8.310 nan 0.000 0.485 30 G N 1.712 110.530 108.800 0.029 0.000 2.498 30 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.245 30 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.245 30 G C 0.663 175.576 174.900 0.022 0.000 1.204 30 G CA 0.687 45.802 45.100 0.025 0.000 0.933 30 G HN 1.542 nan 8.290 nan 0.000 0.574 31 N N 0.391 119.102 118.700 0.018 0.000 2.148 31 N HA 0.265 5.005 4.740 -0.001 0.000 0.186 31 N C 1.312 176.831 175.510 0.017 0.000 1.031 31 N CA 2.632 55.692 53.050 0.016 0.000 0.848 31 N CB -0.679 37.816 38.487 0.013 0.000 1.005 31 N HN 1.293 nan 8.380 nan 0.000 0.427 32 D N -2.730 117.680 120.400 0.016 0.000 2.511 32 D HA 0.475 5.115 4.640 -0.001 0.000 0.276 32 D C 0.978 177.289 176.300 0.020 0.000 1.220 32 D CA -0.001 54.008 54.000 0.017 0.000 1.077 32 D CB 0.475 41.284 40.800 0.015 0.000 1.126 32 D HN 0.158 nan 8.370 nan 0.000 0.583 33 G N -1.058 107.754 108.800 0.020 0.000 3.523 33 G HA2 0.327 4.286 3.960 -0.001 0.000 0.270 33 G HA3 0.327 4.286 3.960 -0.001 0.000 0.270 33 G C -0.193 174.724 174.900 0.027 0.000 1.134 33 G CA -0.398 44.716 45.100 0.023 0.000 0.825 33 G HN 0.282 nan 8.290 nan 0.000 0.534 34 L N -0.025 121.214 121.223 0.028 0.000 2.295 34 L HA 0.571 4.910 4.340 -0.001 0.000 0.285 34 L C 1.555 178.447 176.870 0.036 0.000 1.035 34 L CA -0.559 54.301 54.840 0.033 0.000 0.806 34 L CB 1.535 43.612 42.059 0.030 0.000 1.214 34 L HN 0.265 nan 8.230 nan 0.000 0.426 35 E N 2.081 122.310 120.200 0.049 0.000 2.152 35 E HA 0.026 4.376 4.350 -0.001 0.000 0.192 35 E C 1.597 178.221 176.600 0.040 0.000 0.983 35 E CA 0.751 57.185 56.400 0.056 0.000 0.818 35 E CB -0.628 29.126 29.700 0.089 0.000 0.758 35 E HN 1.070 nan 8.360 nan 0.000 0.467 36 G N 0.188 109.008 108.800 0.033 0.000 2.341 36 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.292 36 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.292 36 G C 0.720 175.599 174.900 -0.036 0.000 1.021 36 G CA 0.945 46.048 45.100 0.006 0.000 0.905 36 G HN 1.525 nan 8.290 nan 0.000 0.508 37 V N -0.576 119.299 119.914 -0.065 0.000 2.843 37 V HA 0.687 4.807 4.120 -0.001 0.000 0.305 37 V C 0.764 176.665 176.094 -0.322 0.000 1.065 37 V CA 0.581 62.754 62.300 -0.211 0.000 1.116 37 V CB 1.765 33.364 31.823 -0.373 0.000 0.968 37 V HN 1.019 nan 8.190 nan 0.000 0.487 38 S N 4.203 119.741 115.700 -0.270 0.000 2.457 38 S HA 0.501 4.971 4.470 -0.001 0.000 0.289 38 S C -0.072 174.376 174.600 -0.254 0.000 1.163 38 S CA -0.473 57.633 58.200 -0.156 0.000 1.078 38 S CB 0.558 63.782 63.200 0.041 0.000 0.987 38 S HN 0.753 nan 8.310 nan 0.000 0.482 39 Y N 3.848 124.186 120.300 0.063 0.000 2.482 39 Y HA 0.435 4.985 4.550 -0.000 0.000 0.270 39 Y C 0.504 176.503 175.900 0.164 0.000 1.152 39 Y CA -0.027 58.124 58.100 0.084 0.000 1.292 39 Y CB 0.317 38.823 38.460 0.077 0.000 1.070 39 Y HN 0.493 nan 8.280 nan 0.000 0.528 40 I N 1.676 122.401 120.570 0.259 0.000 2.474 40 I HA 0.312 4.482 4.170 -0.001 0.000 0.294 40 I C -2.486 173.783 176.117 0.253 0.000 1.005 40 I CA -2.482 58.971 61.300 0.256 0.000 1.113 40 I CB 1.941 40.066 38.000 0.208 0.000 1.289 40 I HN -0.257 nan 8.210 nan 0.000 0.436 41 P HA 0.052 nan 4.420 nan 0.000 0.267 41 P C -1.453 176.131 177.300 0.473 0.000 1.200 41 P CA 0.443 63.697 63.100 0.257 0.000 0.772 41 P CB 0.170 31.970 31.700 0.167 0.000 0.855 42 Y N -0.796 119.716 120.300 0.352 0.000 2.581 42 Y HA 0.585 5.134 4.550 -0.002 0.000 0.345 42 Y C -0.435 175.418 175.900 -0.078 0.000 1.036 42 Y CA -1.744 56.502 58.100 0.243 0.000 1.042 42 Y CB 1.533 40.036 38.460 0.071 0.000 1.289 42 Y HN 0.106 nan 8.280 nan 0.000 0.471 43 K N 3.207 123.299 120.400 -0.513 0.000 2.285 43 K HA 0.135 4.454 4.320 -0.001 0.000 0.286 43 K C -0.615 175.775 176.600 -0.350 0.000 1.072 43 K CA -0.573 55.164 56.287 -0.918 0.000 0.913 43 K CB 0.291 32.095 32.500 -1.161 0.000 1.067 43 K HN 0.887 nan 8.250 nan 0.000 0.479 44 D N 3.760 123.927 120.400 -0.388 0.000 2.380 44 D HA -0.095 4.545 4.640 -0.001 0.000 0.254 44 D C 1.476 177.716 176.300 -0.100 0.000 1.288 44 D CA -0.126 53.809 54.000 -0.107 0.000 1.008 44 D CB 0.333 41.041 40.800 -0.153 0.000 1.099 44 D HN 0.563 nan 8.370 nan 0.000 0.537 45 I N -1.940 118.606 120.570 -0.039 0.000 2.454 45 I HA -0.150 4.019 4.170 -0.001 0.000 0.254 45 I C 1.574 177.646 176.117 -0.076 0.000 1.156 45 I CA 1.093 62.364 61.300 -0.048 0.000 1.433 45 I CB -0.691 37.294 38.000 -0.025 0.000 1.082 45 I HN 0.279 nan 8.210 nan 0.000 0.432 46 V N -1.054 118.801 119.914 -0.099 0.000 3.170 46 V HA 0.663 4.783 4.120 -0.001 0.000 0.354 46 V C 1.166 177.179 176.094 -0.134 0.000 1.350 46 V CA -0.002 62.238 62.300 -0.100 0.000 1.244 46 V CB -0.809 30.961 31.823 -0.088 0.000 1.222 46 V HN 0.640 nan 8.190 nan 0.000 0.478 47 G N -0.005 108.684 108.800 -0.185 0.000 2.143 47 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.249 47 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.249 47 G C -0.002 174.699 174.900 -0.332 0.000 0.981 47 G CA 0.106 45.056 45.100 -0.250 0.000 0.665 47 G HN 0.923 nan 8.290 nan 0.000 0.528 48 V N 0.418 120.139 119.914 -0.322 0.000 2.394 48 V HA 0.529 4.649 4.120 -0.001 0.000 0.282 48 V C 0.585 176.445 176.094 -0.390 0.000 1.031 48 V CA -0.929 61.197 62.300 -0.290 0.000 0.881 48 V CB 0.870 32.572 31.823 -0.201 0.000 0.982 48 V HN 0.308 nan 8.190 nan 0.000 0.451 49 W N 3.731 124.917 121.300 -0.190 0.000 2.322 49 W HA 0.379 5.041 4.660 0.002 0.000 0.328 49 W C 0.671 177.000 176.519 -0.317 0.000 1.395 49 W CA 0.242 57.447 57.345 -0.233 0.000 1.267 49 W CB 0.447 29.823 29.460 -0.141 0.000 1.259 49 W HN 0.516 nan 8.180 nan 0.000 0.560 50 T N 2.319 116.718 114.554 -0.259 0.000 2.901 50 T HA 0.715 5.064 4.350 -0.001 0.000 0.293 50 T C -1.143 173.413 174.700 -0.240 0.000 1.084 50 T CA -0.809 61.093 62.100 -0.330 0.000 1.008 50 T CB 2.194 70.757 68.868 -0.509 0.000 1.170 50 T HN 0.278 nan 8.240 nan 0.000 0.509 51 V N -0.000 119.838 119.914 -0.127 0.000 3.264 51 V HA 0.537 4.657 4.120 -0.001 0.000 0.294 51 V C -0.241 175.767 176.094 -0.143 0.000 1.429 51 V CA -0.395 61.838 62.300 -0.113 0.000 1.053 51 V CB 1.133 32.801 31.823 -0.257 0.000 1.128 51 V HN 1.354 nan 8.190 nan 0.000 0.452 52 c N 1.966 120.414 118.600 -0.253 0.000 0.168 52 c HA -0.215 4.354 4.570 -0.001 0.000 0.017 52 c C 0.898 174.798 174.090 -0.316 0.000 0.171 52 c CA 0.867 56.954 56.329 -0.402 0.000 0.499 52 c CB -1.677 40.639 42.510 -0.324 0.000 3.212 52 c HN 1.030 nan 8.230 nan 0.000 1.118 53 H N 2.406 121.470 119.070 -0.011 0.000 2.794 53 H HA 0.357 4.913 4.556 -0.001 0.000 0.256 53 H C 1.395 176.817 175.328 0.155 0.000 1.637 53 H CA 1.261 57.330 56.048 0.035 0.000 1.222 53 H CB -0.826 28.934 29.762 -0.003 0.000 1.545 53 H HN 1.360 nan 8.280 nan 0.000 0.518 54 G N 1.263 110.172 108.800 0.182 0.000 2.137 54 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.237 54 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.237 54 G C 0.073 175.028 174.900 0.092 0.000 1.002 54 G CA 0.154 45.345 45.100 0.151 0.000 0.702 54 G HN 0.693 nan 8.290 nan 0.000 0.515 55 H N 1.335 120.411 119.070 0.010 0.000 2.886 55 H HA 0.550 5.107 4.556 0.000 0.000 0.329 55 H C 0.861 176.118 175.328 -0.120 0.000 1.044 55 H CA 1.245 57.264 56.048 -0.048 0.000 1.456 55 H CB 0.681 30.402 29.762 -0.068 0.000 1.464 55 H HN 0.473 nan 8.280 nan 0.000 0.573 56 T N 1.934 116.056 114.554 -0.721 0.000 2.916 56 T HA 0.771 5.121 4.350 -0.001 0.000 0.292 56 T C 0.019 174.318 174.700 -0.668 0.000 1.055 56 T CA -0.298 61.470 62.100 -0.553 0.000 1.009 56 T CB 1.852 70.517 68.868 -0.339 0.000 1.118 56 T HN 1.089 nan 8.240 nan 0.000 0.497 57 G N 0.905 109.501 108.800 -0.338 0.000 2.337 57 G HA2 0.247 4.207 3.960 -0.001 0.000 0.310 57 G HA3 0.247 4.207 3.960 -0.001 0.000 0.310 57 G C -0.242 174.619 174.900 -0.064 0.000 1.534 57 G CA -0.582 44.402 45.100 -0.194 0.000 0.982 57 G HN 0.695 nan 8.290 nan 0.000 0.672 58 K N 0.266 120.649 120.400 -0.028 0.000 2.211 58 K HA -0.037 4.283 4.320 -0.001 0.000 0.204 58 K C 2.071 178.679 176.600 0.012 0.000 1.047 58 K CA 1.803 58.085 56.287 -0.007 0.000 0.935 58 K CB 0.033 32.529 32.500 -0.006 0.000 0.728 58 K HN 0.648 nan 8.250 nan 0.000 0.452 59 D N 0.500 120.931 120.400 0.052 0.000 2.378 59 D HA -0.138 4.502 4.640 -0.001 0.000 0.222 59 D C 0.413 176.788 176.300 0.125 0.000 0.980 59 D CA 0.388 54.442 54.000 0.091 0.000 0.907 59 D CB -0.122 40.760 40.800 0.136 0.000 0.899 59 D HN 0.201 nan 8.370 nan 0.000 0.527 60 I N 0.923 121.558 120.570 0.108 0.000 2.556 60 I HA 0.015 4.184 4.170 -0.001 0.000 0.284 60 I C 0.577 176.728 176.117 0.056 0.000 1.114 60 I CA 0.104 61.478 61.300 0.124 0.000 1.418 60 I CB 0.709 38.741 38.000 0.054 0.000 1.394 60 I HN -0.244 nan 8.210 nan 0.000 0.552 61 M N 7.002 126.693 119.600 0.151 0.000 2.066 61 M HA 0.256 4.735 4.480 -0.001 0.000 0.340 61 M C 0.828 177.118 176.300 -0.015 0.000 1.053 61 M CA -0.457 54.860 55.300 0.029 0.000 0.983 61 M CB 1.616 34.222 32.600 0.010 0.000 1.520 61 M HN 0.567 nan 8.290 nan 0.000 0.428 62 L N 2.045 123.166 121.223 -0.170 0.000 2.079 62 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 62 L C 2.243 179.046 176.870 -0.112 0.000 1.081 62 L CA 1.571 56.249 54.840 -0.269 0.000 0.752 62 L CB -0.509 41.284 42.059 -0.444 0.000 0.896 62 L HN 0.990 nan 8.230 nan 0.000 0.433 63 G N -0.669 108.090 108.800 -0.068 0.000 2.572 63 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.216 63 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.216 63 G C 0.826 175.732 174.900 0.010 0.000 1.133 63 G CA -0.220 44.864 45.100 -0.027 0.000 0.791 63 G HN 0.172 nan 8.290 nan 0.000 0.538 64 K N 1.099 121.513 120.400 0.025 0.000 2.298 64 K HA 0.274 4.594 4.320 -0.001 0.000 0.280 64 K C -0.596 176.072 176.600 0.115 0.000 1.032 64 K CA -0.043 56.240 56.287 -0.007 0.000 0.958 64 K CB 0.468 32.864 32.500 -0.174 0.000 0.978 64 K HN -0.045 nan 8.250 nan 0.000 0.472 65 T N 4.667 119.248 114.554 0.044 0.000 2.910 65 T HA 0.186 4.536 4.350 -0.001 0.000 0.323 65 T C -0.705 174.055 174.700 0.101 0.000 1.091 65 T CA -0.338 61.842 62.100 0.133 0.000 0.960 65 T CB -0.314 68.595 68.868 0.068 0.000 1.024 65 T HN 0.335 nan 8.240 nan 0.000 0.509 66 Y N 2.503 122.864 120.300 0.102 0.000 2.511 66 Y HA 0.224 4.774 4.550 -0.001 0.000 0.332 66 Y C 1.914 177.868 175.900 0.088 0.000 1.177 66 Y CA -0.626 57.531 58.100 0.094 0.000 1.422 66 Y CB 0.436 38.962 38.460 0.110 0.000 1.271 66 Y HN 0.536 nan 8.280 nan 0.000 0.550 67 T N -0.607 114.025 114.554 0.130 0.000 2.828 67 T HA 0.164 4.513 4.350 -0.001 0.000 0.290 67 T C 1.089 175.846 174.700 0.095 0.000 1.019 67 T CA -0.880 61.234 62.100 0.023 0.000 1.031 67 T CB 1.081 69.945 68.868 -0.006 0.000 1.001 67 T HN 0.686 nan 8.240 nan 0.000 0.531 68 K N 0.606 121.012 120.400 0.011 0.000 2.063 68 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 68 K C 2.579 179.256 176.600 0.129 0.000 1.048 68 K CA 1.456 57.816 56.287 0.121 0.000 0.928 68 K CB -0.724 31.811 32.500 0.058 0.000 0.713 68 K HN 0.761 nan 8.250 nan 0.000 0.442 69 A N 1.484 124.349 122.820 0.075 0.000 1.902 69 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 69 A C 1.887 179.518 177.584 0.077 0.000 1.181 69 A CA 1.530 53.606 52.037 0.064 0.000 0.623 69 A CB -0.351 18.669 19.000 0.033 0.000 0.818 69 A HN 0.332 nan 8.150 nan 0.000 0.443 70 E N -0.924 119.334 120.200 0.098 0.000 2.072 70 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 70 E C 2.038 178.713 176.600 0.126 0.000 0.985 70 E CA 1.202 57.676 56.400 0.123 0.000 0.801 70 E CB -0.345 29.462 29.700 0.179 0.000 0.750 70 E HN 0.668 nan 8.360 nan 0.000 0.452 71 c N 1.044 119.730 118.600 0.143 0.000 2.425 71 c HA -0.110 4.459 4.570 -0.001 0.000 0.277 71 c C 2.567 176.723 174.090 0.110 0.000 1.280 71 c CA 0.634 57.001 56.329 0.063 0.000 1.744 71 c CB -0.589 41.927 42.510 0.010 0.000 1.989 71 c HN 0.400 nan 8.230 nan 0.000 0.491 72 K N 1.118 121.599 120.400 0.136 0.000 2.026 72 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 72 K C 2.163 178.799 176.600 0.060 0.000 1.048 72 K CA 1.647 58.002 56.287 0.114 0.000 0.929 72 K CB -0.318 32.237 32.500 0.092 0.000 0.713 72 K HN 0.400 nan 8.250 nan 0.000 0.439 73 A N 1.463 124.310 122.820 0.045 0.000 1.883 73 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 73 A C 2.156 179.740 177.584 0.000 0.000 1.186 73 A CA 1.411 53.460 52.037 0.020 0.000 0.624 73 A CB -0.700 18.311 19.000 0.020 0.000 0.822 73 A HN 0.339 nan 8.150 nan 0.000 0.444 74 L N -1.203 120.005 121.223 -0.026 0.000 2.046 74 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 74 L C 2.600 179.472 176.870 0.004 0.000 1.077 74 L CA 1.292 56.069 54.840 -0.105 0.000 0.747 74 L CB -0.540 41.334 42.059 -0.308 0.000 0.896 74 L HN 0.472 nan 8.230 nan 0.000 0.432 75 L N 0.279 121.532 121.223 0.050 0.000 2.017 75 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 75 L C 2.228 179.105 176.870 0.012 0.000 1.073 75 L CA 1.829 56.705 54.840 0.060 0.000 0.745 75 L CB -0.880 41.204 42.059 0.043 0.000 0.894 75 L HN 0.230 nan 8.230 nan 0.000 0.432 76 N N -0.031 118.670 118.700 0.001 0.000 2.166 76 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 76 N C 1.819 177.320 175.510 -0.014 0.000 1.019 76 N CA 1.421 54.462 53.050 -0.015 0.000 0.856 76 N CB -0.303 38.178 38.487 -0.009 0.000 0.993 76 N HN 0.478 nan 8.380 nan 0.000 0.426 77 K N 0.945 121.346 120.400 0.002 0.000 2.062 77 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 77 K C 0.762 177.374 176.600 0.019 0.000 1.051 77 K CA 1.215 57.504 56.287 0.004 0.000 0.941 77 K CB 0.005 32.510 32.500 0.008 0.000 0.719 77 K HN -0.065 nan 8.250 nan 0.000 0.440 78 D N 1.315 121.760 120.400 0.075 0.000 2.123 78 D HA -0.147 4.493 4.640 -0.001 0.000 0.196 78 D C 2.068 178.404 176.300 0.060 0.000 0.992 78 D CA 1.067 55.142 54.000 0.126 0.000 0.833 78 D CB -0.156 40.838 40.800 0.324 0.000 0.954 78 D HN 0.233 nan 8.370 nan 0.000 0.455 79 L N 0.433 121.662 121.223 0.011 0.000 2.141 79 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 79 L C 2.482 179.193 176.870 -0.265 0.000 1.094 79 L CA 0.899 55.661 54.840 -0.130 0.000 0.763 79 L CB -0.342 41.630 42.059 -0.145 0.000 0.908 79 L HN -0.035 nan 8.230 nan 0.000 0.437 80 A N -0.339 122.386 122.820 -0.159 0.000 1.902 80 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 80 A C 2.376 179.869 177.584 -0.152 0.000 1.181 80 A CA 2.322 54.266 52.037 -0.155 0.000 0.623 80 A CB -0.864 18.090 19.000 -0.077 0.000 0.818 80 A HN 0.367 nan 8.150 nan 0.000 0.443 81 T N -0.260 114.230 114.554 -0.106 0.000 2.708 81 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 81 T C 1.902 176.524 174.700 -0.130 0.000 1.037 81 T CA 1.551 63.599 62.100 -0.087 0.000 1.146 81 T CB -0.496 68.343 68.868 -0.047 0.000 0.865 81 T HN 0.160 nan 8.240 nan 0.000 0.435 82 V N 1.917 121.725 119.914 -0.178 0.000 2.252 82 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 82 V C 2.906 178.818 176.094 -0.304 0.000 1.056 82 V CA 1.939 64.098 62.300 -0.235 0.000 1.022 82 V CB -1.339 30.335 31.823 -0.248 0.000 0.641 82 V HN 0.556 nan 8.190 nan 0.000 0.445 83 A N -0.325 122.197 122.820 -0.497 0.000 1.892 83 A HA -0.317 4.003 4.320 -0.001 0.000 0.218 83 A C 2.351 179.873 177.584 -0.105 0.000 1.188 83 A CA 2.406 54.216 52.037 -0.378 0.000 0.631 83 A CB -0.642 18.093 19.000 -0.443 0.000 0.822 83 A HN 0.482 nan 8.150 nan 0.000 0.447 84 R N -0.738 119.706 120.500 -0.094 0.000 2.105 84 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 84 R C 2.411 178.724 176.300 0.022 0.000 1.135 84 R CA 2.031 58.117 56.100 -0.022 0.000 0.967 84 R CB -0.232 30.050 30.300 -0.029 0.000 0.861 84 R HN 0.730 nan 8.270 nan 0.000 0.442 85 Q N -0.631 119.163 119.800 -0.010 0.000 2.269 85 Q HA -0.020 4.320 4.340 -0.001 0.000 0.201 85 Q C 1.934 177.984 176.000 0.084 0.000 0.946 85 Q CA 1.246 57.068 55.803 0.032 0.000 0.877 85 Q CB 0.317 29.031 28.738 -0.040 0.000 0.963 85 Q HN 0.550 nan 8.270 nan 0.000 0.472 86 I N -3.612 116.972 120.570 0.023 0.000 3.790 86 I HA 0.136 4.305 4.170 -0.001 0.000 0.305 86 I C 1.234 177.490 176.117 0.231 0.000 1.253 86 I CA 0.068 61.404 61.300 0.059 0.000 1.355 86 I CB 0.093 37.854 38.000 -0.399 0.000 1.137 86 I HN -0.129 nan 8.210 nan 0.000 0.435 87 N N 2.624 121.422 118.700 0.163 0.000 2.149 87 N HA -0.072 4.668 4.740 -0.001 0.000 0.188 87 N C -0.876 174.735 175.510 0.169 0.000 1.019 87 N CA 1.569 54.719 53.050 0.167 0.000 0.857 87 N CB -1.637 36.930 38.487 0.133 0.000 0.997 87 N HN 0.385 nan 8.380 nan 0.000 0.426 88 P HA -0.031 nan 4.420 nan 0.000 0.234 88 P C 0.584 177.856 177.300 -0.046 0.000 1.167 88 P CA 0.857 63.975 63.100 0.030 0.000 0.763 88 P CB -0.145 31.532 31.700 -0.037 0.000 0.835 89 Y N -1.250 119.122 120.300 0.121 0.000 2.510 89 Y HA 0.188 4.738 4.550 0.000 0.000 0.273 89 Y C 1.231 177.222 175.900 0.152 0.000 1.119 89 Y CA -0.055 58.133 58.100 0.148 0.000 1.286 89 Y CB 0.006 38.603 38.460 0.229 0.000 1.061 89 Y HN -0.169 nan 8.280 nan 0.000 0.542 90 I N 1.020 121.762 120.570 0.287 0.000 2.312 90 I HA 0.108 4.278 4.170 -0.001 0.000 0.291 90 I C 0.578 176.767 176.117 0.121 0.000 1.031 90 I CA -0.097 61.331 61.300 0.214 0.000 1.293 90 I CB 1.340 39.473 38.000 0.221 0.000 1.403 90 I HN -0.143 nan 8.210 nan 0.000 0.484 91 K N 4.592 125.047 120.400 0.092 0.000 2.354 91 K HA 0.156 4.475 4.320 -0.001 0.000 0.194 91 K C 0.014 176.641 176.600 0.045 0.000 1.038 91 K CA 0.274 56.593 56.287 0.054 0.000 1.052 91 K CB 0.297 32.822 32.500 0.041 0.000 0.861 91 K HN 0.556 nan 8.250 nan 0.000 0.535 92 V N -1.422 118.524 119.914 0.053 0.000 3.096 92 V HA 0.462 4.581 4.120 -0.001 0.000 0.319 92 V C -0.289 175.829 176.094 0.040 0.000 1.103 92 V CA -1.342 60.982 62.300 0.041 0.000 1.016 92 V CB 1.867 33.713 31.823 0.038 0.000 1.090 92 V HN 0.165 nan 8.190 nan 0.000 0.449 93 D N 2.073 122.491 120.400 0.030 0.000 2.304 93 D HA 0.424 5.064 4.640 -0.001 0.000 0.250 93 D C -0.369 175.944 176.300 0.023 0.000 1.107 93 D CA -0.157 53.858 54.000 0.024 0.000 0.885 93 D CB 1.607 42.418 40.800 0.018 0.000 1.192 93 D HN 0.814 nan 8.370 nan 0.000 0.436 94 I N -1.030 119.550 120.570 0.016 0.000 2.934 94 I HA 0.537 4.706 4.170 -0.001 0.000 0.306 94 I C -2.791 173.321 176.117 -0.008 0.000 1.110 94 I CA -2.655 58.651 61.300 0.010 0.000 1.019 94 I CB 1.743 39.752 38.000 0.014 0.000 1.227 94 I HN 0.097 nan 8.210 nan 0.000 0.434 95 P HA 0.139 nan 4.420 nan 0.000 0.269 95 P C 0.258 177.516 177.300 -0.070 0.000 1.215 95 P CA -0.176 62.910 63.100 -0.023 0.000 0.780 95 P CB 0.605 32.308 31.700 0.005 0.000 0.898 96 E N 0.546 120.690 120.200 -0.093 0.000 2.153 96 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 96 E C 1.700 178.180 176.600 -0.201 0.000 0.988 96 E CA 1.888 58.201 56.400 -0.144 0.000 0.811 96 E CB -0.850 28.773 29.700 -0.128 0.000 0.746 96 E HN 0.646 nan 8.360 nan 0.000 0.466 97 T N -0.604 113.824 114.554 -0.209 0.000 2.821 97 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 97 T C 2.025 176.630 174.700 -0.159 0.000 1.046 97 T CA 1.375 63.319 62.100 -0.260 0.000 1.139 97 T CB -0.219 68.437 68.868 -0.354 0.000 0.871 97 T HN 0.090 nan 8.240 nan 0.000 0.454 98 M N 0.635 120.176 119.600 -0.100 0.000 2.123 98 M HA 0.043 4.523 4.480 -0.001 0.000 0.263 98 M C 2.721 178.943 176.300 -0.130 0.000 1.069 98 M CA 1.379 56.640 55.300 -0.065 0.000 1.133 98 M CB -0.146 32.444 32.600 -0.018 0.000 1.356 98 M HN 0.130 nan 8.290 nan 0.000 0.415 99 R N -0.164 120.215 120.500 -0.200 0.000 2.105 99 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 99 R C 2.064 177.969 176.300 -0.658 0.000 1.135 99 R CA 1.819 57.691 56.100 -0.380 0.000 0.967 99 R CB -0.647 29.420 30.300 -0.388 0.000 0.861 99 R HN 0.597 nan 8.270 nan 0.000 0.442 100 G N -0.329 108.183 108.800 -0.481 0.000 2.402 100 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 100 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 100 G C 1.491 176.280 174.900 -0.185 0.000 1.162 100 G CA 0.638 45.506 45.100 -0.386 0.000 0.777 100 G HN 0.460 nan 8.290 nan 0.000 0.539 101 A N 0.693 123.437 122.820 -0.127 0.000 1.908 101 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 101 A C 2.421 180.031 177.584 0.044 0.000 1.181 101 A CA 1.315 53.337 52.037 -0.025 0.000 0.627 101 A CB -0.404 18.589 19.000 -0.012 0.000 0.818 101 A HN 0.362 nan 8.150 nan 0.000 0.445 102 L N -1.830 119.394 121.223 0.002 0.000 2.093 102 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 102 L C 2.571 179.520 176.870 0.132 0.000 1.085 102 L CA 1.035 55.937 54.840 0.105 0.000 0.755 102 L CB -0.681 41.401 42.059 0.040 0.000 0.904 102 L HN 0.399 nan 8.230 nan 0.000 0.435 103 Y N -0.218 120.055 120.300 -0.045 0.000 2.181 103 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 103 Y C 3.097 178.993 175.900 -0.007 0.000 1.146 103 Y CA 1.088 59.148 58.100 -0.067 0.000 1.164 103 Y CB -1.173 37.245 38.460 -0.070 0.000 0.982 103 Y HN 0.168 nan 8.280 nan 0.000 0.515 104 S N -0.090 115.717 115.700 0.178 0.000 2.356 104 S HA -0.225 4.245 4.470 -0.001 0.000 0.223 104 S C 2.080 176.805 174.600 0.207 0.000 1.032 104 S CA 1.258 59.538 58.200 0.133 0.000 1.005 104 S CB -0.762 62.489 63.200 0.085 0.000 0.867 104 S HN 0.358 nan 8.310 nan 0.000 0.449 105 F N 2.425 122.407 119.950 0.053 0.000 2.069 105 F HA -0.048 4.479 4.527 -0.001 0.000 0.298 105 F C 2.117 177.918 175.800 0.002 0.000 1.113 105 F CA 1.746 59.762 58.000 0.026 0.000 1.214 105 F CB -0.951 38.047 39.000 -0.005 0.000 0.978 105 F HN 0.101 nan 8.300 nan 0.000 0.474 106 V N -0.318 119.427 119.914 -0.282 0.000 2.515 106 V HA -0.287 3.832 4.120 -0.001 0.000 0.250 106 V C 2.133 178.089 176.094 -0.230 0.000 1.058 106 V CA 1.842 63.881 62.300 -0.434 0.000 1.064 106 V CB -1.305 30.291 31.823 -0.378 0.000 0.675 106 V HN 0.564 nan 8.190 nan 0.000 0.461 107 Y N 1.698 121.889 120.300 -0.182 0.000 2.315 107 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 107 Y C 2.347 178.170 175.900 -0.128 0.000 1.154 107 Y CA 2.239 60.264 58.100 -0.126 0.000 1.229 107 Y CB -0.126 38.299 38.460 -0.059 0.000 0.980 107 Y HN 0.398 nan 8.280 nan 0.000 0.540 108 N N -0.416 118.249 118.700 -0.058 0.000 2.333 108 N HA -0.111 4.629 4.740 -0.001 0.000 0.183 108 N C 1.626 177.022 175.510 -0.191 0.000 1.030 108 N CA 1.917 54.909 53.050 -0.097 0.000 0.867 108 N CB -0.318 38.200 38.487 0.053 0.000 1.027 108 N HN 0.235 nan 8.380 nan 0.000 0.435 109 V N -3.163 116.574 119.914 -0.295 0.000 3.506 109 V HA 0.506 4.626 4.120 -0.001 0.000 0.263 109 V C 0.761 176.710 176.094 -0.241 0.000 1.203 109 V CA 0.476 62.634 62.300 -0.237 0.000 1.133 109 V CB -0.711 30.872 31.823 -0.401 0.000 0.802 109 V HN 0.355 nan 8.190 nan 0.000 0.459 110 G N -0.628 107.992 108.800 -0.300 0.000 2.719 110 G HA2 0.234 4.194 3.960 -0.001 0.000 0.686 110 G HA3 0.234 4.194 3.960 -0.001 0.000 0.686 110 G C 0.494 175.274 174.900 -0.200 0.000 1.201 110 G CA -0.337 44.632 45.100 -0.219 0.000 0.768 110 G HN 1.295 nan 8.290 nan 0.000 0.629 111 A N 0.681 123.406 122.820 -0.159 0.000 1.972 111 A HA 0.244 4.564 4.320 -0.001 0.000 0.219 111 A C 2.850 180.387 177.584 -0.079 0.000 1.169 111 A CA 2.745 54.708 52.037 -0.124 0.000 0.635 111 A CB -0.830 18.092 19.000 -0.129 0.000 0.810 111 A HN 2.408 nan 8.150 nan 0.000 0.446 112 G N 0.103 108.859 108.800 -0.072 0.000 2.446 112 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 112 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 112 G C 1.445 176.339 174.900 -0.011 0.000 1.168 112 G CA 1.053 46.128 45.100 -0.042 0.000 0.771 112 G HN 0.529 nan 8.290 nan 0.000 0.551 113 N N 0.061 118.758 118.700 -0.005 0.000 2.166 113 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 113 N C 1.814 177.301 175.510 -0.038 0.000 1.019 113 N CA 0.799 53.874 53.050 0.041 0.000 0.856 113 N CB -0.442 38.053 38.487 0.013 0.000 0.993 113 N HN 0.354 nan 8.380 nan 0.000 0.426 114 F N 2.189 121.982 119.950 -0.261 0.000 2.134 114 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 114 F C 2.282 178.013 175.800 -0.114 0.000 1.097 114 F CA 1.339 59.221 58.000 -0.195 0.000 1.264 114 F CB -0.001 38.867 39.000 -0.221 0.000 1.001 114 F HN -0.089 nan 8.300 nan 0.000 0.479 115 R N -0.779 119.668 120.500 -0.089 0.000 2.115 115 R HA -0.097 4.242 4.340 -0.001 0.000 0.230 115 R C 1.777 178.003 176.300 -0.123 0.000 1.111 115 R CA 1.714 57.680 56.100 -0.224 0.000 0.976 115 R CB -0.754 29.331 30.300 -0.357 0.000 0.870 115 R HN 0.418 nan 8.270 nan 0.000 0.445 116 T N -1.797 112.726 114.554 -0.051 0.000 3.122 116 T HA 0.094 4.443 4.350 -0.001 0.000 0.250 116 T C 0.628 175.352 174.700 0.041 0.000 1.067 116 T CA -0.309 61.797 62.100 0.009 0.000 0.966 116 T CB 0.131 69.027 68.868 0.047 0.000 1.002 116 T HN 0.086 nan 8.240 nan 0.000 0.542 117 S N 0.598 116.297 115.700 -0.001 0.000 2.580 117 S HA 0.225 4.695 4.470 -0.001 0.000 0.274 117 S C 1.220 175.843 174.600 0.038 0.000 1.329 117 S CA -0.447 57.822 58.200 0.115 0.000 1.036 117 S CB 1.126 64.376 63.200 0.083 0.000 0.919 117 S HN 0.190 nan 8.310 nan 0.000 0.515 118 T N 2.482 117.100 114.554 0.107 0.000 2.833 118 T HA -0.085 4.265 4.350 -0.001 0.000 0.269 118 T C 1.640 176.354 174.700 0.025 0.000 1.054 118 T CA 1.222 63.352 62.100 0.049 0.000 1.135 118 T CB -0.552 68.346 68.868 0.049 0.000 0.869 118 T HN 0.603 nan 8.240 nan 0.000 0.466 119 L N 0.733 121.989 121.223 0.056 0.000 1.990 119 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 119 L C 2.331 179.144 176.870 -0.096 0.000 1.072 119 L CA 1.517 56.352 54.840 -0.009 0.000 0.755 119 L CB -0.366 41.685 42.059 -0.012 0.000 0.889 119 L HN 0.216 nan 8.230 nan 0.000 0.432 120 L N -0.035 121.033 121.223 -0.259 0.000 2.046 120 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 120 L C 2.687 179.501 176.870 -0.095 0.000 1.077 120 L CA 1.694 56.355 54.840 -0.298 0.000 0.747 120 L CB -0.626 41.090 42.059 -0.572 0.000 0.896 120 L HN 0.186 nan 8.230 nan 0.000 0.432 121 R N -0.244 120.219 120.500 -0.062 0.000 2.083 121 R HA -0.185 4.155 4.340 -0.001 0.000 0.237 121 R C 2.258 178.558 176.300 -0.001 0.000 1.137 121 R CA 1.931 58.022 56.100 -0.015 0.000 0.951 121 R CB -0.433 29.863 30.300 -0.006 0.000 0.851 121 R HN 0.442 nan 8.270 nan 0.000 0.434 122 K N 0.501 120.899 120.400 -0.004 0.000 2.057 122 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 122 K C 2.183 178.792 176.600 0.016 0.000 1.049 122 K CA 1.227 57.518 56.287 0.007 0.000 0.931 122 K CB -0.224 32.279 32.500 0.006 0.000 0.714 122 K HN 0.186 nan 8.250 nan 0.000 0.440 123 I N 2.037 122.618 120.570 0.020 0.000 2.118 123 I HA -0.336 3.834 4.170 -0.001 0.000 0.241 123 I C 1.640 177.782 176.117 0.042 0.000 1.070 123 I CA 1.312 62.638 61.300 0.043 0.000 1.327 123 I CB -0.412 37.634 38.000 0.076 0.000 1.034 123 I HN 0.219 nan 8.210 nan 0.000 0.405 124 N N 0.586 119.310 118.700 0.040 0.000 2.512 124 N HA -0.118 4.622 4.740 -0.001 0.000 0.183 124 N C 1.238 176.765 175.510 0.028 0.000 1.073 124 N CA 0.711 53.785 53.050 0.040 0.000 0.911 124 N CB -0.096 38.419 38.487 0.045 0.000 0.964 124 N HN 0.529 nan 8.380 nan 0.000 0.447 125 Q N -0.497 119.316 119.800 0.023 0.000 2.282 125 Q HA 0.200 4.540 4.340 -0.001 0.000 0.205 125 Q C 0.852 176.863 176.000 0.018 0.000 0.915 125 Q CA 0.063 55.877 55.803 0.018 0.000 0.949 125 Q CB 0.275 29.021 28.738 0.013 0.000 1.035 125 Q HN 0.354 nan 8.270 nan 0.000 0.484 126 G N 1.632 110.445 108.800 0.022 0.000 2.257 126 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.267 126 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.267 126 G C 0.178 175.090 174.900 0.020 0.000 0.984 126 G CA 0.487 45.600 45.100 0.021 0.000 0.626 126 G HN 0.484 nan 8.290 nan 0.000 0.540 127 D N 1.355 121.766 120.400 0.017 0.000 2.455 127 D HA 0.350 4.990 4.640 -0.001 0.000 0.234 127 D C 1.884 178.195 176.300 0.018 0.000 1.224 127 D CA -0.080 53.929 54.000 0.015 0.000 0.999 127 D CB -0.366 40.441 40.800 0.011 0.000 1.072 127 D HN 0.329 nan 8.370 nan 0.000 0.514 128 I N 2.623 123.205 120.570 0.020 0.000 2.202 128 I HA -0.065 4.104 4.170 -0.001 0.000 0.242 128 I C 2.596 178.724 176.117 0.019 0.000 1.091 128 I CA 1.508 62.821 61.300 0.023 0.000 1.368 128 I CB -1.462 36.554 38.000 0.026 0.000 1.058 128 I HN 0.252 nan 8.210 nan 0.000 0.410 129 K N 1.542 121.951 120.400 0.015 0.000 2.057 129 K HA 0.090 4.410 4.320 -0.001 0.000 0.206 129 K C 2.343 178.948 176.600 0.008 0.000 1.050 129 K CA 1.464 57.758 56.287 0.011 0.000 0.935 129 K CB -2.041 30.464 32.500 0.008 0.000 0.715 129 K HN 0.565 nan 8.250 nan 0.000 0.439 130 G N 0.636 109.440 108.800 0.007 0.000 2.440 130 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.218 130 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.218 130 G C 2.014 176.917 174.900 0.005 0.000 1.154 130 G CA 1.638 46.741 45.100 0.005 0.000 0.767 130 G HN 0.797 nan 8.290 nan 0.000 0.552 131 A N -0.004 122.821 122.820 0.008 0.000 1.902 131 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 131 A C 2.580 180.158 177.584 -0.011 0.000 1.181 131 A CA 1.772 53.812 52.037 0.005 0.000 0.623 131 A CB -1.004 18.006 19.000 0.017 0.000 0.818 131 A HN 0.425 nan 8.150 nan 0.000 0.443 132 c N -0.219 118.378 118.600 -0.006 0.000 2.413 132 c HA -0.113 4.456 4.570 -0.001 0.000 0.277 132 c C 2.310 176.387 174.090 -0.023 0.000 1.265 132 c CA 1.009 57.327 56.329 -0.017 0.000 1.752 132 c CB -1.202 41.310 42.510 0.003 0.000 1.998 132 c HN 0.584 nan 8.230 nan 0.000 0.489 133 D N 0.004 120.399 120.400 -0.008 0.000 2.178 133 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 133 D C 2.190 178.490 176.300 0.001 0.000 0.974 133 D CA 0.970 54.968 54.000 -0.004 0.000 0.841 133 D CB -0.401 40.398 40.800 -0.001 0.000 0.953 133 D HN 0.536 nan 8.370 nan 0.000 0.478 134 Q N 0.478 120.281 119.800 0.006 0.000 2.297 134 Q HA -0.082 4.258 4.340 -0.001 0.000 0.208 134 Q C 2.470 178.526 176.000 0.093 0.000 0.981 134 Q CA 0.269 56.101 55.803 0.048 0.000 0.876 134 Q CB -0.222 28.557 28.738 0.068 0.000 0.921 134 Q HN 0.456 nan 8.270 nan 0.000 0.446 135 L N -0.109 121.094 121.223 -0.034 0.000 2.187 135 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 135 L C 2.210 179.134 176.870 0.090 0.000 1.100 135 L CA 1.064 55.843 54.840 -0.100 0.000 0.765 135 L CB -0.252 41.689 42.059 -0.195 0.000 0.904 135 L HN 0.140 nan 8.230 nan 0.000 0.437 136 R N -0.536 119.998 120.500 0.058 0.000 2.328 136 R HA -0.043 4.297 4.340 -0.001 0.000 0.207 136 R C 1.862 178.177 176.300 0.025 0.000 1.056 136 R CA 0.337 56.467 56.100 0.050 0.000 1.016 136 R CB -0.049 30.262 30.300 0.018 0.000 0.872 136 R HN 0.258 nan 8.270 nan 0.000 0.471 137 R N -0.962 119.543 120.500 0.008 0.000 2.297 137 R HA -0.033 4.307 4.340 -0.001 0.000 0.197 137 R C 0.107 176.180 176.300 -0.379 0.000 0.943 137 R CA 0.599 56.570 56.100 -0.215 0.000 1.038 137 R CB 0.224 30.329 30.300 -0.325 0.000 0.957 137 R HN 0.278 nan 8.270 nan 0.000 0.484 138 W N 0.692 121.977 121.300 -0.026 0.000 2.390 138 W HA 0.114 4.774 4.660 -0.001 0.000 0.397 138 W C 1.331 177.913 176.519 0.106 0.000 0.839 138 W CA -0.183 57.169 57.345 0.012 0.000 2.576 138 W CB 0.377 29.999 29.460 0.270 0.000 1.346 138 W HN -0.035 nan 8.180 nan 0.000 0.708 139 T N -4.168 110.491 114.554 0.175 0.000 3.055 139 T HA -0.179 4.171 4.350 -0.001 0.000 0.265 139 T C 0.857 175.755 174.700 0.331 0.000 1.111 139 T CA 0.748 62.987 62.100 0.232 0.000 1.118 139 T CB -0.549 68.392 68.868 0.121 0.000 0.909 139 T HN 0.258 nan 8.240 nan 0.000 0.501 140 Y N 1.189 121.544 120.300 0.092 0.000 4.409 140 Y HA -0.072 4.478 4.550 -0.001 0.000 0.228 140 Y C 0.911 176.829 175.900 0.031 0.000 1.108 140 Y CA 0.838 58.974 58.100 0.060 0.000 1.955 140 Y CB -2.351 36.163 38.460 0.090 0.000 1.615 140 Y HN 1.001 nan 8.280 nan 0.000 0.665 150 M N -0.724 118.944 119.600 0.113 0.000 2.086 150 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 150 M C 2.169 178.518 176.300 0.083 0.000 1.067 150 M CA 2.715 58.070 55.300 0.092 0.000 1.116 150 M CB -0.822 31.817 32.600 0.066 0.000 1.348 150 M HN 0.410 nan 8.290 nan 0.000 0.407 151 T N -1.531 113.067 114.554 0.074 0.000 2.942 151 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 151 T C 1.856 176.601 174.700 0.074 0.000 1.062 151 T CA 0.913 63.051 62.100 0.064 0.000 1.139 151 T CB -0.387 68.513 68.868 0.052 0.000 0.883 151 T HN 0.343 nan 8.240 nan 0.000 0.468 152 R N 0.904 121.459 120.500 0.091 0.000 2.083 152 R HA -0.079 4.260 4.340 -0.001 0.000 0.237 152 R C 2.674 179.042 176.300 0.114 0.000 1.137 152 R CA 1.229 57.392 56.100 0.105 0.000 0.951 152 R CB -0.083 30.294 30.300 0.128 0.000 0.851 152 R HN 0.192 nan 8.270 nan 0.000 0.434 153 R N 0.510 121.087 120.500 0.128 0.000 2.092 153 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 153 R C 2.043 178.386 176.300 0.071 0.000 1.119 153 R CA 0.998 57.167 56.100 0.115 0.000 0.970 153 R CB -0.462 29.919 30.300 0.136 0.000 0.864 153 R HN 0.334 nan 8.270 nan 0.000 0.440 154 E N 0.743 120.982 120.200 0.066 0.000 2.077 154 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 154 E C 2.180 178.810 176.600 0.051 0.000 0.989 154 E CA 0.842 57.271 56.400 0.049 0.000 0.800 154 E CB -0.230 29.497 29.700 0.045 0.000 0.746 154 E HN 0.317 nan 8.360 nan 0.000 0.452 155 I N 1.112 121.717 120.570 0.059 0.000 2.142 155 I HA -0.261 3.909 4.170 -0.001 0.000 0.240 155 I C 2.259 178.415 176.117 0.065 0.000 1.078 155 I CA 1.192 62.530 61.300 0.063 0.000 1.343 155 I CB -0.228 37.809 38.000 0.062 0.000 1.046 155 I HN 0.076 nan 8.210 nan 0.000 0.405 156 E N 0.284 120.523 120.200 0.064 0.000 2.118 156 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 156 E C 2.249 178.871 176.600 0.036 0.000 0.992 156 E CA 1.147 57.580 56.400 0.055 0.000 0.804 156 E CB -0.201 29.541 29.700 0.072 0.000 0.741 156 E HN 0.371 nan 8.360 nan 0.000 0.458 157 R N 1.211 121.728 120.500 0.029 0.000 2.075 157 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 157 R C 1.949 178.277 176.300 0.047 0.000 1.126 157 R CA 1.403 57.516 56.100 0.021 0.000 0.963 157 R CB 0.068 30.376 30.300 0.015 0.000 0.858 157 R HN 0.162 nan 8.270 nan 0.000 0.435 158 E N 0.418 120.655 120.200 0.061 0.000 2.058 158 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 158 E C 1.997 178.689 176.600 0.152 0.000 0.997 158 E CA 1.267 57.715 56.400 0.081 0.000 0.801 158 E CB -0.065 29.679 29.700 0.073 0.000 0.746 158 E HN 0.341 nan 8.360 nan 0.000 0.450 159 I N 1.196 121.869 120.570 0.171 0.000 2.226 159 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 159 I C 2.741 178.953 176.117 0.159 0.000 1.100 159 I CA 0.714 62.144 61.300 0.217 0.000 1.374 159 I CB -1.586 36.467 38.000 0.088 0.000 1.057 159 I HN 0.297 nan 8.210 nan 0.000 0.413 160 c N 1.051 119.703 118.600 0.086 0.000 2.403 160 c HA -0.158 4.412 4.570 -0.001 0.000 0.277 160 c C 2.733 176.875 174.090 0.086 0.000 1.248 160 c CA 0.848 57.210 56.329 0.055 0.000 1.762 160 c CB -1.119 41.405 42.510 0.023 0.000 2.014 160 c HN 0.450 nan 8.230 nan 0.000 0.486 161 L N -0.465 120.822 121.223 0.106 0.000 2.567 161 L HA 0.066 4.406 4.340 -0.001 0.000 0.225 161 L C 2.337 179.293 176.870 0.144 0.000 1.119 161 L CA 0.079 54.974 54.840 0.092 0.000 0.871 161 L CB -0.654 41.434 42.059 0.048 0.000 1.036 161 L HN 0.617 nan 8.230 nan 0.000 0.459 162 W N 2.024 123.315 121.300 -0.014 0.000 2.284 162 W HA -0.218 4.441 4.660 -0.001 0.000 0.337 162 W C 1.093 177.604 176.519 -0.013 0.000 1.322 162 W CA 2.058 59.395 57.345 -0.014 0.000 1.245 162 W CB -0.529 28.920 29.460 -0.017 0.000 1.141 162 W HN 0.152 nan 8.180 nan 0.000 0.465 163 G N 1.365 110.436 108.800 0.451 0.000 2.807 163 G HA2 0.388 4.348 3.960 -0.001 0.000 0.316 163 G HA3 0.388 4.348 3.960 -0.001 0.000 0.316 163 G C -0.694 174.294 174.900 0.146 0.000 0.900 163 G CA 0.213 45.510 45.100 0.328 0.000 1.499 163 G HN 0.390 nan 8.290 nan 0.000 0.484 164 Q N 0.000 119.856 119.800 0.094 0.000 2.315 164 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 164 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 164 Q CB 0.000 28.775 28.738 0.061 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481