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 3eef_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPALVVVDXV NEFIHGRLAT PEAXKTVGPA RKVIETFRRS GLPVVYVNDS DATA SEQUENCE HYPDDPEIRI WGRHSXKGDD GSEVIDEIRP SAGDYVLEKH AYSGFYGTNL DATA SEQUENCE DXILRANGID TVVLIGLDAD ICVRHTAADA LYRNYRIIVV EDAVAARIDP DATA SEQUENCE NWKDYFTRVY GATVKRSDEI EG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.656 176.600 0.093 0.000 0.988 2 K CA 0.000 56.321 56.287 0.056 0.000 0.838 2 K CB 0.000 32.533 32.500 0.055 0.000 1.064 3 P HA 0.547 nan 4.420 nan 0.000 0.289 3 P C -1.470 175.988 177.300 0.262 0.000 1.293 3 P CA -0.686 62.522 63.100 0.180 0.000 0.897 3 P CB 2.077 33.915 31.700 0.229 0.000 1.166 4 A N 1.909 124.839 122.820 0.183 0.000 2.380 4 A HA 0.666 4.986 4.320 -0.000 0.000 0.315 4 A C -1.169 176.336 177.584 -0.132 0.000 1.101 4 A CA -0.787 51.319 52.037 0.115 0.000 0.771 4 A CB 0.865 19.855 19.000 -0.017 0.000 1.287 4 A HN 0.544 nan 8.150 nan 0.000 0.436 5 L N 2.178 123.133 121.223 -0.447 0.000 2.275 5 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 5 L C -0.945 175.645 176.870 -0.467 0.000 1.046 5 L CA -0.092 54.292 54.840 -0.761 0.000 0.805 5 L CB 1.483 42.714 42.059 -1.381 0.000 1.193 5 L HN 0.378 nan 8.230 nan 0.000 0.426 6 V N 6.115 125.787 119.914 -0.404 0.000 2.357 6 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 6 V C -0.442 175.436 176.094 -0.360 0.000 1.018 6 V CA -0.662 61.425 62.300 -0.354 0.000 0.841 6 V CB 1.663 33.300 31.823 -0.312 0.000 0.991 6 V HN 0.509 nan 8.190 nan 0.000 0.437 7 V N 6.064 125.733 119.914 -0.407 0.000 2.311 7 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 7 V C -0.022 175.909 176.094 -0.271 0.000 1.022 7 V CA -0.576 61.484 62.300 -0.400 0.000 0.830 7 V CB 1.503 32.931 31.823 -0.659 0.000 1.012 7 V HN 0.605 nan 8.190 nan 0.000 0.452 8 V N 4.857 124.631 119.914 -0.235 0.000 2.348 8 V HA 0.393 4.513 4.120 -0.000 0.000 0.270 8 V C 0.186 176.117 176.094 -0.271 0.000 1.037 8 V CA -0.250 61.915 62.300 -0.225 0.000 0.872 8 V CB 0.379 32.080 31.823 -0.204 0.000 1.002 8 V HN 0.992 nan 8.190 nan 0.000 0.464 12 N N 0.707 119.455 118.700 0.079 0.000 2.094 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 12 N C 1.462 177.026 175.510 0.089 0.000 1.023 12 N CA 2.189 55.305 53.050 0.109 0.000 0.857 12 N CB -0.247 38.325 38.487 0.142 0.000 1.013 12 N HN 1.004 nan 8.380 nan 0.000 0.426 13 E N 0.216 120.481 120.200 0.108 0.000 2.097 13 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 13 E C 1.301 177.871 176.600 -0.049 0.000 1.000 13 E CA 1.313 57.740 56.400 0.044 0.000 0.804 13 E CB -0.251 29.498 29.700 0.082 0.000 0.740 13 E HN 0.328 nan 8.360 nan 0.000 0.454 14 F N -0.787 119.124 119.950 -0.065 0.000 2.743 14 F HA 0.144 4.670 4.527 -0.000 0.000 0.297 14 F C 1.625 177.347 175.800 -0.129 0.000 1.131 14 F CA 0.127 58.067 58.000 -0.100 0.000 1.426 14 F CB 0.306 39.240 39.000 -0.110 0.000 1.116 14 F HN 0.113 nan 8.300 nan 0.000 0.583 15 I N -1.305 119.255 120.570 -0.016 0.000 3.341 15 I HA -0.020 4.149 4.170 -0.000 0.000 0.243 15 I C 1.932 177.926 176.117 -0.205 0.000 1.094 15 I CA 1.016 62.199 61.300 -0.195 0.000 1.507 15 I CB -1.119 36.629 38.000 -0.420 0.000 1.441 15 I HN 0.060 nan 8.210 nan 0.000 0.465 16 H N 0.235 119.317 119.070 0.019 0.000 2.418 16 H HA 0.206 4.762 4.556 -0.000 0.000 0.300 16 H C 1.635 176.959 175.328 -0.007 0.000 1.041 16 H CA 0.558 56.609 56.048 0.005 0.000 1.364 16 H CB -0.307 29.459 29.762 0.006 0.000 1.439 16 H HN 0.314 nan 8.280 nan 0.000 0.540 17 G N 0.010 108.869 108.800 0.099 0.000 2.441 17 G HA2 0.166 4.126 3.960 -0.000 0.000 0.258 17 G HA3 0.166 4.126 3.960 -0.000 0.000 0.258 17 G C 1.634 176.520 174.900 -0.023 0.000 1.487 17 G CA 0.438 45.560 45.100 0.037 0.000 1.058 17 G HN 0.452 nan 8.290 nan 0.000 0.552 18 R N -1.613 118.857 120.500 -0.050 0.000 2.062 18 R HA 0.297 4.637 4.340 -0.000 0.000 0.229 18 R C 2.638 178.868 176.300 -0.118 0.000 1.128 18 R CA 2.252 58.314 56.100 -0.063 0.000 0.960 18 R CB -1.661 28.614 30.300 -0.042 0.000 0.855 18 R HN 1.404 nan 8.270 nan 0.000 0.432 19 L N 0.435 121.521 121.223 -0.227 0.000 2.645 19 L HA 0.801 5.141 4.340 -0.000 0.000 0.234 19 L C 1.484 178.165 176.870 -0.314 0.000 1.165 19 L CA 0.422 55.069 54.840 -0.321 0.000 0.944 19 L CB -1.619 40.104 42.059 -0.560 0.000 1.149 19 L HN 0.778 nan 8.230 nan 0.000 0.446 20 A N 0.588 123.287 122.820 -0.201 0.000 2.492 20 A HA 0.546 4.865 4.320 -0.000 0.000 0.254 20 A C 1.036 178.569 177.584 -0.085 0.000 1.091 20 A CA 0.554 52.516 52.037 -0.126 0.000 0.768 20 A CB -0.942 18.016 19.000 -0.070 0.000 1.028 20 A HN 1.388 nan 8.150 nan 0.000 0.498 21 T N 2.990 117.505 114.554 -0.066 0.000 2.900 21 T HA 0.435 4.785 4.350 -0.000 0.000 0.307 21 T C -0.740 173.944 174.700 -0.027 0.000 1.065 21 T CA -0.978 61.095 62.100 -0.045 0.000 1.105 21 T CB -0.162 68.681 68.868 -0.042 0.000 0.979 21 T HN 0.426 nan 8.240 nan 0.000 0.544 22 P HA 0.110 nan 4.420 nan 0.000 0.215 22 P C 1.436 178.736 177.300 -0.000 0.000 1.157 22 P CA 1.470 64.568 63.100 -0.003 0.000 0.859 22 P CB 0.062 31.765 31.700 0.005 0.000 0.786 23 E N -0.241 119.960 120.200 0.001 0.000 2.511 23 E HA 0.319 4.669 4.350 -0.000 0.000 0.196 23 E C 1.109 177.702 176.600 -0.013 0.000 1.066 23 E CA 0.446 56.849 56.400 0.004 0.000 0.871 23 E CB -1.103 28.609 29.700 0.020 0.000 0.863 23 E HN 0.414 nan 8.360 nan 0.000 0.520 27 T N -1.176 113.367 114.554 -0.017 0.000 3.088 27 T HA 0.100 4.450 4.350 -0.000 0.000 0.259 27 T C 1.909 176.594 174.700 -0.026 0.000 1.122 27 T CA 1.319 63.403 62.100 -0.027 0.000 1.095 27 T CB -0.035 68.799 68.868 -0.057 0.000 0.930 27 T HN 0.164 nan 8.240 nan 0.000 0.508 28 V N 1.632 121.535 119.914 -0.018 0.000 2.379 28 V HA 0.098 4.218 4.120 -0.000 0.000 0.245 28 V C 3.014 179.109 176.094 0.001 0.000 1.044 28 V CA 1.732 64.025 62.300 -0.012 0.000 1.036 28 V CB -1.281 30.540 31.823 -0.003 0.000 0.664 28 V HN 0.640 nan 8.190 nan 0.000 0.453 29 G N 0.565 109.369 108.800 0.007 0.000 2.404 29 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 29 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 29 G C -0.226 174.680 174.900 0.009 0.000 1.174 29 G CA 0.858 45.965 45.100 0.012 0.000 0.780 29 G HN 0.496 nan 8.290 nan 0.000 0.537 30 P HA -0.031 nan 4.420 nan 0.000 0.215 30 P C 2.243 179.538 177.300 -0.009 0.000 1.153 30 P CA 1.924 65.026 63.100 0.003 0.000 0.853 30 P CB -0.111 31.591 31.700 0.003 0.000 0.788 31 A N 0.049 122.854 122.820 -0.024 0.000 1.877 31 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 31 A C 2.420 179.987 177.584 -0.028 0.000 1.186 31 A CA 1.920 53.929 52.037 -0.046 0.000 0.620 31 A CB -1.297 17.669 19.000 -0.056 0.000 0.822 31 A HN 0.040 nan 8.150 nan 0.000 0.443 32 R N -0.056 120.442 120.500 -0.002 0.000 2.105 32 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 32 R C 2.244 178.557 176.300 0.021 0.000 1.135 32 R CA 2.084 58.194 56.100 0.017 0.000 0.967 32 R CB -0.270 30.044 30.300 0.024 0.000 0.861 32 R HN 0.569 nan 8.270 nan 0.000 0.442 33 K N -0.135 120.277 120.400 0.019 0.000 2.025 33 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 33 K C 1.863 178.491 176.600 0.047 0.000 1.049 33 K CA 1.581 57.886 56.287 0.029 0.000 0.933 33 K CB 0.057 32.572 32.500 0.024 0.000 0.714 33 K HN 0.082 nan 8.250 nan 0.000 0.438 34 V N 1.545 121.481 119.914 0.037 0.000 2.307 34 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 34 V C 2.291 178.441 176.094 0.094 0.000 1.045 34 V CA 1.740 64.082 62.300 0.070 0.000 1.024 34 V CB -0.337 31.482 31.823 -0.005 0.000 0.651 34 V HN 0.319 nan 8.190 nan 0.000 0.449 35 I N -0.096 120.475 120.570 0.002 0.000 2.163 35 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 35 I C 2.576 178.746 176.117 0.090 0.000 1.085 35 I CA 1.813 63.109 61.300 -0.006 0.000 1.347 35 I CB -0.422 37.558 38.000 -0.032 0.000 1.044 35 I HN 0.375 nan 8.210 nan 0.000 0.408 36 E N 0.249 120.494 120.200 0.075 0.000 2.058 36 E HA -0.259 4.090 4.350 -0.000 0.000 0.194 36 E C 2.214 178.865 176.600 0.084 0.000 0.997 36 E CA 2.231 58.673 56.400 0.071 0.000 0.801 36 E CB -0.230 29.499 29.700 0.048 0.000 0.746 36 E HN 0.630 nan 8.360 nan 0.000 0.450 37 T N -0.996 113.617 114.554 0.099 0.000 2.788 37 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 37 T C 1.742 176.473 174.700 0.051 0.000 1.044 37 T CA 0.904 63.041 62.100 0.063 0.000 1.139 37 T CB -0.460 68.439 68.868 0.053 0.000 0.867 37 T HN 0.005 nan 8.240 nan 0.000 0.454 38 F N 1.909 121.848 119.950 -0.018 0.000 2.102 38 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 38 F C 2.928 178.723 175.800 -0.008 0.000 1.105 38 F CA 1.083 59.072 58.000 -0.017 0.000 1.239 38 F CB -0.291 38.690 39.000 -0.033 0.000 0.991 38 F HN 0.042 nan 8.300 nan 0.000 0.474 39 R N -0.132 120.473 120.500 0.176 0.000 2.080 39 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 39 R C 2.568 178.897 176.300 0.047 0.000 1.137 39 R CA 1.821 57.978 56.100 0.096 0.000 0.943 39 R CB -0.890 29.456 30.300 0.077 0.000 0.846 39 R HN 0.224 nan 8.270 nan 0.000 0.431 40 R N 0.540 121.059 120.500 0.033 0.000 2.200 40 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 40 R C 1.928 178.220 176.300 -0.014 0.000 1.127 40 R CA 1.948 58.052 56.100 0.007 0.000 0.989 40 R CB -1.085 29.217 30.300 0.004 0.000 0.869 40 R HN 0.280 nan 8.270 nan 0.000 0.459 41 S N -1.677 114.002 115.700 -0.035 0.000 2.557 41 S HA 0.376 4.846 4.470 -0.000 0.000 0.223 41 S C 1.549 176.121 174.600 -0.047 0.000 0.969 41 S CA 0.949 59.107 58.200 -0.069 0.000 0.927 41 S CB -0.202 62.905 63.200 -0.155 0.000 0.806 41 S HN 1.456 nan 8.310 nan 0.000 0.489 42 G N 0.996 109.794 108.800 -0.003 0.000 2.184 42 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 42 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 42 G C 0.014 174.944 174.900 0.049 0.000 0.975 42 G CA 0.598 45.711 45.100 0.021 0.000 0.642 42 G HN 0.531 nan 8.290 nan 0.000 0.536 43 L N 1.379 122.635 121.223 0.055 0.000 2.436 43 L HA 0.449 4.789 4.340 -0.000 0.000 0.265 43 L C -1.643 175.367 176.870 0.234 0.000 1.168 43 L CA -2.132 52.784 54.840 0.127 0.000 0.815 43 L CB 0.511 42.612 42.059 0.072 0.000 1.109 43 L HN -0.103 nan 8.230 nan 0.000 0.462 44 P HA 0.105 nan 4.420 nan 0.000 0.271 44 P C -1.028 176.362 177.300 0.151 0.000 1.216 44 P CA -0.112 63.117 63.100 0.214 0.000 0.771 44 P CB 0.803 32.601 31.700 0.164 0.000 0.864 45 V N 4.581 124.574 119.914 0.132 0.000 2.444 45 V HA 0.326 4.446 4.120 -0.000 0.000 0.294 45 V C -0.157 175.955 176.094 0.030 0.000 1.022 45 V CA -0.564 61.717 62.300 -0.032 0.000 0.850 45 V CB 2.142 33.936 31.823 -0.048 0.000 0.992 45 V HN 0.216 nan 8.190 nan 0.000 0.426 46 V N 5.510 125.349 119.914 -0.126 0.000 2.443 46 V HA 0.456 4.576 4.120 -0.000 0.000 0.293 46 V C -1.024 174.964 176.094 -0.177 0.000 1.021 46 V CA -0.865 61.409 62.300 -0.042 0.000 0.848 46 V CB 1.497 33.251 31.823 -0.115 0.000 0.998 46 V HN 0.736 nan 8.190 nan 0.000 0.424 47 Y N 3.688 123.941 120.300 -0.079 0.000 2.327 47 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 47 Y C 0.404 176.225 175.900 -0.132 0.000 1.035 47 Y CA -0.768 57.264 58.100 -0.114 0.000 1.165 47 Y CB 1.802 40.205 38.460 -0.095 0.000 1.181 47 Y HN 0.542 nan 8.280 nan 0.000 0.494 48 V N 1.357 121.243 119.914 -0.045 0.000 2.376 48 V HA 0.578 4.698 4.120 -0.000 0.000 0.287 48 V C -1.035 174.982 176.094 -0.128 0.000 1.015 48 V CA -0.883 61.353 62.300 -0.108 0.000 0.834 48 V CB 1.136 32.856 31.823 -0.171 0.000 1.001 48 V HN 0.730 nan 8.190 nan 0.000 0.428 49 N N 2.988 121.605 118.700 -0.138 0.000 2.399 49 N HA 0.349 5.089 4.740 -0.000 0.000 0.280 49 N C -0.963 174.394 175.510 -0.256 0.000 1.008 49 N CA -0.514 52.432 53.050 -0.174 0.000 0.894 49 N CB 1.943 40.354 38.487 -0.127 0.000 1.273 49 N HN 0.684 nan 8.380 nan 0.000 0.486 50 D N 0.742 120.968 120.400 -0.290 0.000 2.658 50 D HA -0.070 4.570 4.640 -0.000 0.000 0.230 50 D C 0.044 176.050 176.300 -0.490 0.000 1.118 50 D CA 1.172 54.891 54.000 -0.468 0.000 0.848 50 D CB 0.436 41.067 40.800 -0.281 0.000 1.160 50 D HN 0.310 nan 8.370 nan 0.000 0.497 51 S N 3.001 118.252 115.700 -0.749 0.000 2.359 51 S HA 0.072 4.542 4.470 -0.000 0.000 0.148 51 S C -0.676 173.506 174.600 -0.696 0.000 1.610 51 S CA -0.683 57.175 58.200 -0.570 0.000 1.274 51 S CB -0.213 62.715 63.200 -0.453 0.000 1.380 51 S HN 0.329 nan 8.310 nan 0.000 0.380 52 H N 1.817 120.664 119.070 -0.370 0.000 2.629 52 H HA 0.261 4.817 4.556 -0.000 0.000 0.357 52 H C -0.486 174.785 175.328 -0.096 0.000 1.121 52 H CA 0.447 56.332 56.048 -0.272 0.000 1.406 52 H CB 0.368 29.991 29.762 -0.231 0.000 1.456 52 H HN 0.421 nan 8.280 nan 0.000 0.579 53 Y N 1.271 121.757 120.300 0.309 0.000 2.335 53 Y HA 0.158 4.708 4.550 -0.000 0.000 0.323 53 Y C -1.177 174.793 175.900 0.116 0.000 1.224 53 Y CA -2.924 55.281 58.100 0.175 0.000 1.241 53 Y CB -0.170 38.370 38.460 0.133 0.000 1.235 53 Y HN 0.446 nan 8.280 nan 0.000 0.492 54 P HA -0.154 nan 4.420 nan 0.000 0.218 54 P C 0.232 177.598 177.300 0.111 0.000 1.146 54 P CA 1.896 65.075 63.100 0.132 0.000 0.813 54 P CB 0.222 31.980 31.700 0.095 0.000 0.778 55 D N -3.293 117.194 120.400 0.144 0.000 2.440 55 D HA 0.034 4.674 4.640 -0.000 0.000 0.216 55 D C -0.085 176.290 176.300 0.124 0.000 1.150 55 D CA -0.293 53.768 54.000 0.102 0.000 0.832 55 D CB -0.837 40.004 40.800 0.069 0.000 0.992 55 D HN -0.024 nan 8.370 nan 0.000 0.502 56 D N 2.006 122.511 120.400 0.176 0.000 2.478 56 D HA -0.004 4.636 4.640 -0.000 0.000 0.234 56 D C -1.240 175.100 176.300 0.067 0.000 1.154 56 D CA -1.122 52.974 54.000 0.161 0.000 0.874 56 D CB 0.997 41.944 40.800 0.245 0.000 1.198 56 D HN -0.002 nan 8.370 nan 0.000 0.455 57 P HA -0.151 nan 4.420 nan 0.000 0.218 57 P C 1.018 178.312 177.300 -0.010 0.000 1.148 57 P CA 1.184 64.290 63.100 0.009 0.000 0.822 57 P CB 0.115 31.806 31.700 -0.015 0.000 0.784 58 E N -0.906 119.280 120.200 -0.024 0.000 2.489 58 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 58 E C 1.509 178.183 176.600 0.123 0.000 1.057 58 E CA 0.103 56.531 56.400 0.046 0.000 0.866 58 E CB -0.425 29.303 29.700 0.046 0.000 0.916 58 E HN 0.075 nan 8.360 nan 0.000 0.500 59 I N 3.097 123.686 120.570 0.031 0.000 2.252 59 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 59 I C 2.764 178.915 176.117 0.057 0.000 1.102 59 I CA 1.597 62.931 61.300 0.058 0.000 1.385 59 I CB -1.199 36.809 38.000 0.013 0.000 1.064 59 I HN 0.327 nan 8.210 nan 0.000 0.414 60 R N 1.264 121.774 120.500 0.017 0.000 2.170 60 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 60 R C 1.994 178.254 176.300 -0.066 0.000 1.145 60 R CA 1.604 57.696 56.100 -0.015 0.000 0.984 60 R CB -0.644 29.644 30.300 -0.020 0.000 0.869 60 R HN 0.309 nan 8.270 nan 0.000 0.455 61 I N -1.173 119.334 120.570 -0.105 0.000 2.429 61 I HA -0.053 4.117 4.170 -0.000 0.000 0.247 61 I C 1.346 177.191 176.117 -0.454 0.000 1.099 61 I CA 0.980 62.084 61.300 -0.328 0.000 1.422 61 I CB -0.038 37.692 38.000 -0.450 0.000 1.112 61 I HN 0.162 nan 8.210 nan 0.000 0.430 62 W N 0.820 122.123 121.300 0.005 0.000 3.058 62 W HA 0.446 5.106 4.660 0.000 0.000 0.306 62 W C 1.226 177.740 176.519 -0.007 0.000 1.188 62 W CA 0.535 57.852 57.345 -0.046 0.000 1.651 62 W CB 0.239 29.594 29.460 -0.176 0.000 1.051 62 W HN 0.148 nan 8.180 nan 0.000 0.592 63 G N 0.989 109.914 108.800 0.209 0.000 2.782 63 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.228 63 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.228 63 G C -0.015 175.031 174.900 0.243 0.000 1.372 63 G CA -0.633 44.565 45.100 0.163 0.000 0.862 63 G HN 0.440 nan 8.290 nan 0.000 0.547 64 R N 1.056 121.651 120.500 0.157 0.000 2.489 64 R HA 0.589 4.929 4.340 -0.000 0.000 0.287 64 R C 0.820 177.241 176.300 0.202 0.000 1.053 64 R CA 1.304 57.482 56.100 0.131 0.000 1.036 64 R CB -0.333 30.015 30.300 0.081 0.000 0.966 64 R HN 2.278 nan 8.270 nan 0.000 0.432 65 H N -0.575 118.528 119.070 0.054 0.000 3.094 65 H HA 0.573 5.128 4.556 -0.000 0.000 0.346 65 H C -0.290 175.128 175.328 0.149 0.000 1.238 65 H CA -0.229 55.847 56.048 0.046 0.000 1.209 65 H CB 0.693 30.436 29.762 -0.032 0.000 1.911 65 H HN 1.079 nan 8.280 nan 0.000 0.540 69 G N 2.805 111.613 108.800 0.014 0.000 2.299 69 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 69 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 69 G C -0.195 174.714 174.900 0.015 0.000 1.027 69 G CA 0.590 45.703 45.100 0.021 0.000 0.619 69 G HN 0.801 nan 8.290 nan 0.000 0.513 70 D N 0.504 120.914 120.400 0.016 0.000 2.264 70 D HA 0.530 5.170 4.640 -0.000 0.000 0.249 70 D C 1.283 177.591 176.300 0.012 0.000 1.070 70 D CA 1.135 55.145 54.000 0.018 0.000 0.912 70 D CB 0.848 41.664 40.800 0.027 0.000 1.193 70 D HN 0.429 nan 8.370 nan 0.000 0.427 71 D N 1.544 121.953 120.400 0.015 0.000 2.310 71 D HA -0.012 4.628 4.640 -0.000 0.000 0.212 71 D C 1.879 178.196 176.300 0.028 0.000 0.965 71 D CA 1.069 55.078 54.000 0.014 0.000 0.879 71 D CB -0.764 40.044 40.800 0.014 0.000 0.921 71 D HN 0.567 nan 8.370 nan 0.000 0.510 72 G N 0.586 109.408 108.800 0.036 0.000 2.462 72 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 72 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 72 G C 1.898 176.835 174.900 0.062 0.000 1.121 72 G CA 1.700 46.833 45.100 0.055 0.000 0.758 72 G HN 0.817 nan 8.290 nan 0.000 0.559 73 S N -0.804 114.913 115.700 0.028 0.000 2.631 73 S HA 0.235 4.705 4.470 -0.000 0.000 0.217 73 S C 0.485 175.071 174.600 -0.023 0.000 0.958 73 S CA -0.228 57.971 58.200 -0.002 0.000 0.920 73 S CB 0.286 63.454 63.200 -0.052 0.000 0.776 73 S HN 0.454 nan 8.310 nan 0.000 0.517 74 E N 1.232 121.427 120.200 -0.008 0.000 2.266 74 E HA 0.401 4.751 4.350 -0.000 0.000 0.277 74 E C -0.775 175.811 176.600 -0.024 0.000 1.018 74 E CA -0.630 55.753 56.400 -0.028 0.000 0.840 74 E CB 1.486 31.174 29.700 -0.019 0.000 1.082 74 E HN 0.115 nan 8.360 nan 0.000 0.395 75 V N 5.423 125.297 119.914 -0.068 0.000 2.673 75 V HA -0.043 4.077 4.120 -0.000 0.000 0.303 75 V C 0.711 176.787 176.094 -0.030 0.000 1.046 75 V CA 0.169 62.428 62.300 -0.070 0.000 1.126 75 V CB 0.031 31.733 31.823 -0.201 0.000 0.934 75 V HN 0.559 nan 8.190 nan 0.000 0.487 76 I N 1.194 121.770 120.570 0.010 0.000 2.813 76 I HA 0.148 4.317 4.170 -0.000 0.000 0.287 76 I C 0.964 177.109 176.117 0.046 0.000 1.196 76 I CA -0.189 61.150 61.300 0.065 0.000 1.421 76 I CB 0.308 38.344 38.000 0.059 0.000 1.365 76 I HN 0.495 nan 8.210 nan 0.000 0.591 77 D N 4.026 124.465 120.400 0.065 0.000 2.178 77 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 77 D C 1.764 178.082 176.300 0.030 0.000 0.980 77 D CA 1.494 55.509 54.000 0.025 0.000 0.842 77 D CB 0.000 40.810 40.800 0.017 0.000 0.948 77 D HN 0.699 nan 8.370 nan 0.000 0.472 78 E N 0.461 120.697 120.200 0.059 0.000 2.114 78 E HA -0.153 4.196 4.350 -0.000 0.000 0.199 78 E C 1.581 178.207 176.600 0.044 0.000 1.008 78 E CA 0.864 57.295 56.400 0.052 0.000 0.810 78 E CB -0.159 29.581 29.700 0.067 0.000 0.739 78 E HN 0.538 nan 8.360 nan 0.000 0.456 79 I N -4.072 116.528 120.570 0.051 0.000 3.176 79 I HA 0.421 4.590 4.170 -0.000 0.000 0.339 79 I C 0.285 176.433 176.117 0.053 0.000 1.505 79 I CA -0.820 60.528 61.300 0.080 0.000 0.969 79 I CB -0.047 38.026 38.000 0.123 0.000 1.636 79 I HN -0.201 nan 8.210 nan 0.000 0.523 80 R N 2.409 122.900 120.500 -0.016 0.000 2.500 80 R HA 0.217 4.556 4.340 -0.000 0.000 0.281 80 R C -2.628 173.593 176.300 -0.132 0.000 0.953 80 R CA -0.443 55.597 56.100 -0.100 0.000 1.108 80 R CB -1.603 28.657 30.300 -0.067 0.000 0.901 80 R HN 0.356 nan 8.270 nan 0.000 0.410 81 P HA 0.193 nan 4.420 nan 0.000 0.271 81 P C -0.550 176.682 177.300 -0.114 0.000 1.218 81 P CA -0.287 62.642 63.100 -0.286 0.000 0.780 81 P CB 1.166 32.524 31.700 -0.571 0.000 0.901 82 S N 0.380 116.062 115.700 -0.030 0.000 2.693 82 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 82 S C 0.078 174.642 174.600 -0.060 0.000 1.192 82 S CA -0.576 57.602 58.200 -0.036 0.000 0.994 82 S CB 0.842 64.037 63.200 -0.007 0.000 1.012 82 S HN 0.596 nan 8.310 nan 0.000 0.550 83 A N 0.393 123.174 122.820 -0.065 0.000 2.425 83 A HA 0.551 4.871 4.320 -0.000 0.000 0.249 83 A C 0.676 178.211 177.584 -0.082 0.000 1.084 83 A CA -0.204 51.781 52.037 -0.086 0.000 0.781 83 A CB -0.225 18.733 19.000 -0.071 0.000 1.019 83 A HN 0.924 nan 8.150 nan 0.000 0.490 84 G N 2.207 110.932 108.800 -0.124 0.000 3.628 84 G HA2 0.452 4.412 3.960 -0.000 0.000 0.328 84 G HA3 0.452 4.412 3.960 -0.000 0.000 0.328 84 G C -0.708 174.008 174.900 -0.306 0.000 1.200 84 G CA -0.385 44.571 45.100 -0.241 0.000 1.364 84 G HN 0.681 nan 8.290 nan 0.000 0.503 85 D N 0.660 120.965 120.400 -0.158 0.000 2.362 85 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 85 D C -0.064 176.136 176.300 -0.166 0.000 1.132 85 D CA 0.445 54.417 54.000 -0.048 0.000 0.907 85 D CB 0.994 41.905 40.800 0.186 0.000 1.195 85 D HN 0.331 nan 8.370 nan 0.000 0.429 86 Y N -0.203 120.140 120.300 0.072 0.000 2.304 86 Y HA 0.361 4.911 4.550 -0.000 0.000 0.328 86 Y C 0.401 176.348 175.900 0.077 0.000 1.123 86 Y CA -0.608 57.514 58.100 0.037 0.000 1.218 86 Y CB 1.086 39.543 38.460 -0.005 0.000 1.207 86 Y HN -0.065 nan 8.280 nan 0.000 0.495 87 V N 5.616 125.621 119.914 0.152 0.000 2.407 87 V HA 0.346 4.465 4.120 -0.000 0.000 0.291 87 V C -0.820 175.300 176.094 0.043 0.000 1.018 87 V CA -0.711 61.635 62.300 0.077 0.000 0.842 87 V CB 1.154 32.949 31.823 -0.047 0.000 0.996 87 V HN 0.441 nan 8.190 nan 0.000 0.426 88 L N 4.247 125.481 121.223 0.019 0.000 2.346 88 L HA 0.559 4.899 4.340 -0.000 0.000 0.276 88 L C 0.214 177.041 176.870 -0.073 0.000 1.006 88 L CA -0.382 54.441 54.840 -0.027 0.000 0.817 88 L CB 1.846 43.870 42.059 -0.057 0.000 1.272 88 L HN 0.607 nan 8.230 nan 0.000 0.421 89 E N 2.870 123.017 120.200 -0.087 0.000 2.227 89 E HA 0.430 4.780 4.350 -0.000 0.000 0.282 89 E C -0.686 175.805 176.600 -0.183 0.000 1.015 89 E CA -0.556 55.746 56.400 -0.163 0.000 0.823 89 E CB 1.325 30.934 29.700 -0.151 0.000 1.081 89 E HN 0.450 nan 8.360 nan 0.000 0.396 90 K N 2.329 122.555 120.400 -0.291 0.000 2.340 90 K HA 0.434 4.754 4.320 -0.000 0.000 0.244 90 K C -0.100 176.213 176.600 -0.478 0.000 0.973 90 K CA -0.832 55.318 56.287 -0.228 0.000 0.828 90 K CB 1.562 33.981 32.500 -0.136 0.000 1.226 90 K HN 0.487 nan 8.250 nan 0.000 0.437 91 H N -0.644 118.341 119.070 -0.142 0.000 3.058 91 H HA 0.352 4.907 4.556 -0.000 0.000 0.266 91 H C -0.396 174.978 175.328 0.077 0.000 1.135 91 H CA 0.049 56.019 56.048 -0.130 0.000 1.174 91 H CB 1.566 31.286 29.762 -0.070 0.000 1.581 91 H HN 0.729 nan 8.280 nan 0.000 0.553 92 A N -0.458 122.444 122.820 0.137 0.000 2.552 92 A HA 0.385 4.704 4.320 -0.000 0.000 0.288 92 A C -0.261 177.364 177.584 0.069 0.000 1.193 92 A CA -0.645 51.428 52.037 0.059 0.000 0.713 92 A CB 0.435 19.474 19.000 0.066 0.000 1.305 92 A HN -0.041 nan 8.150 nan 0.000 0.424 93 Y N 0.520 120.853 120.300 0.054 0.000 2.114 93 Y HA -0.012 4.538 4.550 -0.000 0.000 0.284 93 Y C 2.099 178.017 175.900 0.030 0.000 1.143 93 Y CA 1.464 59.547 58.100 -0.030 0.000 1.135 93 Y CB -0.703 37.596 38.460 -0.268 0.000 0.980 93 Y HN 0.494 nan 8.280 nan 0.000 0.499 94 S N 0.405 116.269 115.700 0.273 0.000 2.533 94 S HA 0.232 4.702 4.470 -0.000 0.000 0.282 94 S C 1.546 176.255 174.600 0.182 0.000 1.304 94 S CA 0.003 58.363 58.200 0.267 0.000 1.063 94 S CB 0.831 64.237 63.200 0.342 0.000 0.881 94 S HN 0.517 nan 8.310 nan 0.000 0.493 95 G N 3.517 112.361 108.800 0.073 0.000 2.559 95 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.216 95 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.216 95 G C 0.733 175.528 174.900 -0.175 0.000 1.126 95 G CA 0.396 45.431 45.100 -0.109 0.000 0.778 95 G HN 0.747 nan 8.290 nan 0.000 0.543 96 F N -1.440 118.533 119.950 0.038 0.000 2.473 96 F HA 0.298 4.825 4.527 -0.000 0.000 0.294 96 F C 0.975 176.825 175.800 0.083 0.000 1.103 96 F CA -0.698 57.330 58.000 0.047 0.000 1.442 96 F CB -0.031 39.009 39.000 0.067 0.000 1.097 96 F HN 0.043 nan 8.300 nan 0.000 0.547 97 Y N 1.087 121.518 120.300 0.219 0.000 2.537 97 Y HA 0.363 4.913 4.550 0.000 0.000 0.339 97 Y C 1.144 177.110 175.900 0.110 0.000 1.066 97 Y CA -0.016 58.179 58.100 0.159 0.000 1.357 97 Y CB 0.358 38.901 38.460 0.138 0.000 1.175 97 Y HN 0.280 nan 8.280 nan 0.000 0.525 98 G N 3.358 111.843 108.800 -0.525 0.000 2.153 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 98 G C 0.111 174.948 174.900 -0.105 0.000 0.994 98 G CA 0.584 45.481 45.100 -0.339 0.000 0.698 98 G HN 1.037 nan 8.290 nan 0.000 0.521 99 T N -2.716 111.802 114.554 -0.060 0.000 2.883 99 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 99 T C 0.723 175.402 174.700 -0.035 0.000 1.041 99 T CA 0.078 62.154 62.100 -0.040 0.000 1.007 99 T CB 1.598 70.428 68.868 -0.063 0.000 1.220 99 T HN 0.463 nan 8.240 nan 0.000 0.552 100 N N 0.567 119.237 118.700 -0.049 0.000 2.320 100 N HA 0.062 4.802 4.740 -0.000 0.000 0.237 100 N C 1.165 176.619 175.510 -0.094 0.000 1.129 100 N CA -0.374 52.648 53.050 -0.046 0.000 0.854 100 N CB -0.029 38.435 38.487 -0.039 0.000 1.083 100 N HN 0.463 nan 8.380 nan 0.000 0.504 101 L N 0.941 122.076 121.223 -0.146 0.000 2.012 101 L HA -0.022 4.317 4.340 -0.000 0.000 0.210 101 L C 0.625 177.394 176.870 -0.168 0.000 1.073 101 L CA 1.574 56.243 54.840 -0.284 0.000 0.748 101 L CB -0.909 40.788 42.059 -0.604 0.000 0.891 101 L HN 0.172 nan 8.230 nan 0.000 0.431 105 L N 1.470 122.627 121.223 -0.109 0.000 2.046 105 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 105 L C 2.588 179.519 176.870 0.102 0.000 1.077 105 L CA 1.654 56.482 54.840 -0.020 0.000 0.747 105 L CB -0.602 41.422 42.059 -0.059 0.000 0.896 105 L HN 0.258 nan 8.230 nan 0.000 0.432 106 R N 0.063 120.639 120.500 0.125 0.000 2.092 106 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 106 R C 2.385 178.720 176.300 0.060 0.000 1.119 106 R CA 1.291 57.460 56.100 0.114 0.000 0.970 106 R CB -0.434 29.927 30.300 0.101 0.000 0.864 106 R HN 0.344 nan 8.270 nan 0.000 0.440 107 A N 1.444 124.280 122.820 0.026 0.000 2.015 107 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 107 A C 1.407 179.007 177.584 0.027 0.000 1.163 107 A CA 1.077 53.124 52.037 0.017 0.000 0.646 107 A CB -0.201 18.797 19.000 -0.003 0.000 0.806 107 A HN 0.304 nan 8.150 nan 0.000 0.448 108 N N -0.553 118.163 118.700 0.025 0.000 2.276 108 N HA 0.175 4.914 4.740 -0.000 0.000 0.212 108 N C 0.866 176.410 175.510 0.057 0.000 1.127 108 N CA 0.657 53.733 53.050 0.042 0.000 0.834 108 N CB 0.426 38.938 38.487 0.042 0.000 1.014 108 N HN 0.555 nan 8.380 nan 0.000 0.491 109 G N 1.459 110.297 108.800 0.063 0.000 2.203 109 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.263 109 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.263 109 G C 0.219 175.176 174.900 0.095 0.000 1.012 109 G CA -0.171 44.969 45.100 0.068 0.000 0.749 109 G HN 0.249 nan 8.290 nan 0.000 0.512 110 I N 1.175 121.828 120.570 0.138 0.000 2.692 110 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 110 I C 1.093 177.377 176.117 0.277 0.000 1.159 110 I CA 0.420 61.832 61.300 0.188 0.000 1.423 110 I CB 1.152 39.255 38.000 0.172 0.000 1.380 110 I HN 0.385 nan 8.210 nan 0.000 0.580 111 D N 1.530 122.070 120.400 0.233 0.000 2.520 111 D HA 0.067 4.707 4.640 -0.000 0.000 0.223 111 D C -0.068 176.401 176.300 0.283 0.000 1.186 111 D CA 0.011 54.143 54.000 0.221 0.000 0.821 111 D CB 0.518 41.375 40.800 0.094 0.000 1.072 111 D HN 0.389 nan 8.370 nan 0.000 0.518 112 T N 0.425 115.137 114.554 0.264 0.000 3.032 112 T HA 0.522 4.872 4.350 -0.000 0.000 0.312 112 T C -0.689 174.084 174.700 0.123 0.000 1.078 112 T CA -0.777 61.437 62.100 0.190 0.000 1.028 112 T CB 2.405 71.351 68.868 0.131 0.000 1.091 112 T HN 0.113 nan 8.240 nan 0.000 0.457 113 V N 0.663 120.617 119.914 0.066 0.000 2.459 113 V HA 0.874 4.994 4.120 -0.000 0.000 0.295 113 V C -0.334 175.743 176.094 -0.028 0.000 1.029 113 V CA -0.851 61.426 62.300 -0.038 0.000 0.874 113 V CB 1.439 33.195 31.823 -0.112 0.000 0.985 113 V HN 0.643 nan 8.190 nan 0.000 0.438 114 V N 6.266 126.135 119.914 -0.075 0.000 2.370 114 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 114 V C 0.002 175.974 176.094 -0.203 0.000 1.029 114 V CA -0.378 61.860 62.300 -0.103 0.000 0.870 114 V CB 1.222 33.006 31.823 -0.065 0.000 0.984 114 V HN 0.800 nan 8.190 nan 0.000 0.451 115 L N 7.031 128.150 121.223 -0.173 0.000 2.296 115 L HA 0.706 5.046 4.340 -0.000 0.000 0.286 115 L C -0.251 176.497 176.870 -0.203 0.000 1.023 115 L CA -0.377 54.345 54.840 -0.197 0.000 0.812 115 L CB 1.417 43.375 42.059 -0.168 0.000 1.223 115 L HN 0.662 nan 8.230 nan 0.000 0.421 116 I N -0.377 120.061 120.570 -0.221 0.000 3.042 116 I HA 1.050 5.219 4.170 -0.000 0.000 0.310 116 I C 0.249 176.245 176.117 -0.202 0.000 1.117 116 I CA -0.495 60.686 61.300 -0.198 0.000 1.003 116 I CB 2.375 40.261 38.000 -0.190 0.000 1.228 116 I HN 0.671 nan 8.210 nan 0.000 0.443 117 G N 2.306 110.994 108.800 -0.186 0.000 2.337 117 G HA2 0.168 4.128 3.960 -0.000 0.000 0.197 117 G HA3 0.168 4.128 3.960 -0.000 0.000 0.197 117 G C -2.014 172.763 174.900 -0.204 0.000 1.238 117 G CA -0.670 44.315 45.100 -0.191 0.000 1.119 117 G HN 0.657 nan 8.290 nan 0.000 0.514 118 L N 1.294 122.374 121.223 -0.238 0.000 2.388 118 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 118 L C -0.550 176.147 176.870 -0.288 0.000 0.998 118 L CA -1.077 53.624 54.840 -0.231 0.000 0.817 118 L CB 1.825 43.781 42.059 -0.172 0.000 1.338 118 L HN 0.667 nan 8.230 nan 0.000 0.414 119 D N 1.033 121.311 120.400 -0.203 0.000 2.193 119 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 119 D C 0.655 176.846 176.300 -0.181 0.000 1.034 119 D CA -0.152 53.747 54.000 -0.169 0.000 0.902 119 D CB 2.218 42.936 40.800 -0.136 0.000 1.182 119 D HN 0.637 nan 8.370 nan 0.000 0.436 120 A N 2.292 124.932 122.820 -0.300 0.000 1.917 120 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 120 A C 1.353 178.888 177.584 -0.082 0.000 1.182 120 A CA 1.920 53.757 52.037 -0.334 0.000 0.633 120 A CB -0.246 18.058 19.000 -1.159 0.000 0.819 120 A HN 0.660 nan 8.150 nan 0.000 0.448 121 D N -1.826 118.482 120.400 -0.154 0.000 2.369 121 D HA 0.226 4.866 4.640 -0.000 0.000 0.211 121 D C 1.072 177.318 176.300 -0.089 0.000 1.077 121 D CA 0.136 54.069 54.000 -0.113 0.000 0.842 121 D CB -0.062 40.691 40.800 -0.078 0.000 0.947 121 D HN 0.543 nan 8.370 nan 0.000 0.509 122 I N -0.762 119.762 120.570 -0.076 0.000 4.305 122 I HA 0.044 4.214 4.170 -0.000 0.000 0.258 122 I C 1.681 177.801 176.117 0.004 0.000 0.792 122 I CA -0.395 60.839 61.300 -0.111 0.000 2.590 122 I CB -0.441 37.345 38.000 -0.358 0.000 1.507 122 I HN -0.075 nan 8.210 nan 0.000 0.504 123 C N 1.411 120.637 119.300 -0.123 0.000 2.413 123 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 123 C C 2.865 177.886 174.990 0.051 0.000 1.248 123 C CA 0.587 59.592 59.018 -0.022 0.000 1.742 123 C CB -0.713 26.968 27.740 -0.098 0.000 2.017 123 C HN 0.422 nan 8.230 nan 0.000 0.481 124 V N 1.051 120.979 119.914 0.024 0.000 2.343 124 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 124 V C 2.642 178.879 176.094 0.239 0.000 1.051 124 V CA 2.205 64.556 62.300 0.084 0.000 1.036 124 V CB -0.800 31.057 31.823 0.057 0.000 0.654 124 V HN 0.534 nan 8.190 nan 0.000 0.451 125 R N -0.599 120.047 120.500 0.244 0.000 2.092 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 125 R C 2.298 178.562 176.300 -0.061 0.000 1.119 125 R CA 1.856 58.008 56.100 0.086 0.000 0.970 125 R CB -0.261 29.949 30.300 -0.151 0.000 0.864 125 R HN 0.605 nan 8.270 nan 0.000 0.440 126 H N -0.814 118.254 119.070 -0.003 0.000 2.428 126 H HA 0.035 4.591 4.556 -0.000 0.000 0.296 126 H C 1.860 177.194 175.328 0.010 0.000 1.062 126 H CA 1.843 57.900 56.048 0.016 0.000 1.350 126 H CB 0.011 29.841 29.762 0.114 0.000 1.403 126 H HN 0.185 nan 8.280 nan 0.000 0.533 127 T N 0.063 114.709 114.554 0.154 0.000 2.821 127 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 127 T C 2.351 177.094 174.700 0.071 0.000 1.046 127 T CA 1.086 63.289 62.100 0.173 0.000 1.139 127 T CB -0.393 68.531 68.868 0.093 0.000 0.871 127 T HN 0.486 nan 8.240 nan 0.000 0.454 128 A N 1.570 124.344 122.820 -0.076 0.000 1.902 128 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 128 A C 2.672 179.875 177.584 -0.636 0.000 1.181 128 A CA 1.786 53.667 52.037 -0.260 0.000 0.623 128 A CB -1.174 17.738 19.000 -0.146 0.000 0.818 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 A N 0.022 122.304 122.820 -0.896 0.000 1.865 129 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 129 A C 1.809 178.779 177.584 -1.023 0.000 1.191 129 A CA 2.056 53.550 52.037 -0.906 0.000 0.623 129 A CB -0.689 17.968 19.000 -0.573 0.000 0.826 129 A HN 0.443 nan 8.150 nan 0.000 0.444 130 D N -0.448 119.520 120.400 -0.720 0.000 2.219 130 D HA 0.055 4.694 4.640 -0.000 0.000 0.205 130 D C 2.143 177.994 176.300 -0.749 0.000 0.970 130 D CA 1.163 54.725 54.000 -0.730 0.000 0.851 130 D CB -0.224 40.303 40.800 -0.454 0.000 0.943 130 D HN 0.433 nan 8.370 nan 0.000 0.488 131 A N 0.583 123.114 122.820 -0.482 0.000 1.898 131 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 131 A C 2.140 179.737 177.584 0.021 0.000 1.181 131 A CA 0.769 52.731 52.037 -0.125 0.000 0.620 131 A CB -0.655 18.388 19.000 0.072 0.000 0.819 131 A HN 0.245 nan 8.150 nan 0.000 0.442 132 L N -1.113 120.061 121.223 -0.082 0.000 1.989 132 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 132 L C 2.330 179.277 176.870 0.129 0.000 1.071 132 L CA 2.013 56.879 54.840 0.042 0.000 0.749 132 L CB -0.850 41.257 42.059 0.080 0.000 0.890 132 L HN 0.472 nan 8.230 nan 0.000 0.431 133 Y N 0.292 120.570 120.300 -0.037 0.000 2.193 133 Y HA -0.219 4.330 4.550 -0.000 0.000 0.285 133 Y C 2.476 178.333 175.900 -0.072 0.000 1.166 133 Y CA 1.317 59.388 58.100 -0.048 0.000 1.181 133 Y CB -0.850 37.567 38.460 -0.071 0.000 0.976 133 Y HN 0.285 nan 8.280 nan 0.000 0.520 134 R N 0.097 120.633 120.500 0.059 0.000 2.388 134 R HA 0.045 4.385 4.340 -0.000 0.000 0.247 134 R C 0.320 176.482 176.300 -0.230 0.000 0.931 134 R CA 0.241 56.314 56.100 -0.045 0.000 1.082 134 R CB -0.214 30.103 30.300 0.028 0.000 1.135 134 R HN 0.122 nan 8.270 nan 0.000 0.525 135 N N -0.260 118.374 118.700 -0.110 0.000 2.776 135 N HA -0.214 4.525 4.740 -0.000 0.000 0.250 135 N C -1.483 173.893 175.510 -0.225 0.000 1.112 135 N CA 0.719 53.685 53.050 -0.140 0.000 0.733 135 N CB -1.246 37.147 38.487 -0.157 0.000 1.097 135 N HN 0.230 nan 8.380 nan 0.000 0.558 136 Y N 0.582 120.897 120.300 0.025 0.000 2.299 136 Y HA 0.453 5.002 4.550 -0.000 0.000 0.326 136 Y C 1.473 177.399 175.900 0.043 0.000 1.164 136 Y CA -0.407 57.718 58.100 0.042 0.000 1.234 136 Y CB 0.686 39.184 38.460 0.063 0.000 1.219 136 Y HN -0.159 nan 8.280 nan 0.000 0.497 137 R N 2.799 123.421 120.500 0.203 0.000 2.615 137 R HA 0.444 4.784 4.340 -0.000 0.000 0.270 137 R C -0.764 175.623 176.300 0.145 0.000 1.081 137 R CA -0.345 55.841 56.100 0.143 0.000 1.154 137 R CB 0.478 30.841 30.300 0.106 0.000 1.063 137 R HN 0.706 nan 8.270 nan 0.000 0.519 138 I N 2.951 123.589 120.570 0.113 0.000 2.498 138 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 138 I C -0.155 175.995 176.117 0.055 0.000 1.032 138 I CA -0.599 60.753 61.300 0.085 0.000 1.073 138 I CB 1.770 39.835 38.000 0.108 0.000 1.251 138 I HN 0.274 nan 8.210 nan 0.000 0.426 139 I N 6.149 126.728 120.570 0.015 0.000 2.466 139 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 139 I C -0.778 175.292 176.117 -0.078 0.000 1.026 139 I CA -0.933 60.362 61.300 -0.008 0.000 1.078 139 I CB 2.325 40.340 38.000 0.024 0.000 1.249 139 I HN 0.154 nan 8.210 nan 0.000 0.429 140 V N 6.509 126.351 119.914 -0.120 0.000 2.459 140 V HA 0.325 4.444 4.120 -0.000 0.000 0.295 140 V C 0.037 176.084 176.094 -0.078 0.000 1.029 140 V CA -0.782 61.401 62.300 -0.194 0.000 0.874 140 V CB 2.084 33.643 31.823 -0.439 0.000 0.985 140 V HN 0.409 nan 8.190 nan 0.000 0.438 141 V N 5.262 125.138 119.914 -0.064 0.000 2.339 141 V HA 0.127 4.247 4.120 -0.000 0.000 0.261 141 V C 1.513 177.634 176.094 0.045 0.000 1.058 141 V CA -0.139 62.156 62.300 -0.009 0.000 0.897 141 V CB 0.452 32.261 31.823 -0.023 0.000 1.052 141 V HN 1.102 nan 8.190 nan 0.000 0.480 142 E N 3.170 123.440 120.200 0.117 0.000 2.160 142 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 142 E C 0.958 177.697 176.600 0.232 0.000 0.991 142 E CA 1.714 58.285 56.400 0.286 0.000 0.810 142 E CB -0.041 29.786 29.700 0.212 0.000 0.742 142 E HN 0.826 nan 8.360 nan 0.000 0.466 143 D N 0.884 121.352 120.400 0.114 0.000 2.350 143 D HA 0.069 4.708 4.640 -0.000 0.000 0.213 143 D C 1.259 177.575 176.300 0.028 0.000 1.031 143 D CA 0.672 54.719 54.000 0.078 0.000 0.861 143 D CB 0.295 41.129 40.800 0.057 0.000 0.926 143 D HN 0.275 nan 8.370 nan 0.000 0.520 144 A N 0.331 123.151 122.820 0.000 0.000 2.460 144 A HA 0.463 4.782 4.320 -0.000 0.000 0.258 144 A C 0.109 177.637 177.584 -0.094 0.000 1.300 144 A CA -0.315 51.694 52.037 -0.047 0.000 0.913 144 A CB 0.339 19.303 19.000 -0.060 0.000 1.031 144 A HN 0.086 nan 8.150 nan 0.000 0.512 145 V N 0.012 119.862 119.914 -0.107 0.000 2.789 145 V HA 0.717 4.837 4.120 -0.000 0.000 0.311 145 V C -0.125 175.799 176.094 -0.283 0.000 1.073 145 V CA -0.478 61.684 62.300 -0.229 0.000 0.921 145 V CB 1.713 33.339 31.823 -0.328 0.000 1.009 145 V HN 0.429 nan 8.190 nan 0.000 0.426 146 A N 3.061 125.701 122.820 -0.300 0.000 2.331 146 A HA 0.931 5.251 4.320 -0.000 0.000 0.320 146 A C 0.100 177.454 177.584 -0.383 0.000 1.138 146 A CA -0.164 51.715 52.037 -0.263 0.000 0.790 146 A CB 1.302 20.220 19.000 -0.138 0.000 1.206 146 A HN 1.345 nan 8.150 nan 0.000 0.470 147 A N 1.591 124.161 122.820 -0.417 0.000 2.287 147 A HA 0.665 4.985 4.320 -0.000 0.000 0.273 147 A C 1.044 178.540 177.584 -0.148 0.000 1.091 147 A CA -0.002 51.810 52.037 -0.376 0.000 0.817 147 A CB 0.515 19.356 19.000 -0.265 0.000 1.069 147 A HN 1.038 nan 8.150 nan 0.000 0.492 148 R N 0.032 120.473 120.500 -0.099 0.000 2.411 148 R HA 0.287 4.627 4.340 -0.000 0.000 0.176 148 R C 1.615 177.916 176.300 0.001 0.000 1.072 148 R CA 1.086 57.157 56.100 -0.049 0.000 1.132 148 R CB -0.073 30.186 30.300 -0.068 0.000 1.203 148 R HN 0.720 nan 8.270 nan 0.000 0.537 149 I N -0.085 120.494 120.570 0.014 0.000 3.300 149 I HA 0.175 4.345 4.170 -0.000 0.000 0.279 149 I C 0.301 176.450 176.117 0.053 0.000 1.172 149 I CA 0.468 61.791 61.300 0.038 0.000 1.431 149 I CB 0.017 38.043 38.000 0.044 0.000 1.240 149 I HN 0.173 nan 8.210 nan 0.000 0.453 150 D N 1.097 121.535 120.400 0.064 0.000 2.280 150 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 150 D C -1.696 174.734 176.300 0.216 0.000 1.129 150 D CA -2.409 51.652 54.000 0.102 0.000 0.848 150 D CB 1.902 42.741 40.800 0.064 0.000 1.107 150 D HN 0.234 nan 8.370 nan 0.000 0.471 151 P HA 0.019 nan 4.420 nan 0.000 0.230 151 P C 0.119 177.494 177.300 0.126 0.000 1.168 151 P CA 0.229 63.452 63.100 0.204 0.000 0.793 151 P CB 0.448 32.214 31.700 0.110 0.000 0.851 152 N N 0.591 119.347 118.700 0.093 0.000 2.375 152 N HA -0.010 4.730 4.740 -0.000 0.000 0.220 152 N C 1.435 176.977 175.510 0.053 0.000 1.170 152 N CA -0.040 53.022 53.050 0.021 0.000 0.833 152 N CB -0.584 37.928 38.487 0.041 0.000 1.069 152 N HN 0.491 nan 8.380 nan 0.000 0.479 153 W N 0.966 122.310 121.300 0.073 0.000 2.381 153 W HA -0.152 4.507 4.660 -0.001 0.000 0.301 153 W C 1.695 178.354 176.519 0.233 0.000 1.205 153 W CA 1.216 58.614 57.345 0.088 0.000 1.285 153 W CB -0.848 28.668 29.460 0.094 0.000 1.133 153 W HN 0.044 nan 8.180 nan 0.000 0.521 154 K N 1.533 121.582 120.400 -0.585 0.000 2.032 154 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 154 K C 1.713 178.292 176.600 -0.035 0.000 1.048 154 K CA 2.212 58.238 56.287 -0.435 0.000 0.927 154 K CB -1.513 30.520 32.500 -0.779 0.000 0.712 154 K HN 0.303 nan 8.250 nan 0.000 0.441 155 D N -1.539 118.818 120.400 -0.072 0.000 2.144 155 D HA -0.128 4.511 4.640 -0.000 0.000 0.199 155 D C 1.782 178.096 176.300 0.024 0.000 0.984 155 D CA 1.337 55.325 54.000 -0.019 0.000 0.834 155 D CB -0.010 40.772 40.800 -0.030 0.000 0.955 155 D HN 0.609 nan 8.370 nan 0.000 0.465 156 Y N 0.089 120.359 120.300 -0.050 0.000 2.163 156 Y HA -0.223 4.327 4.550 -0.001 0.000 0.288 156 Y C 2.133 177.944 175.900 -0.148 0.000 1.136 156 Y CA 1.414 59.432 58.100 -0.137 0.000 1.147 156 Y CB -0.451 37.904 38.460 -0.175 0.000 0.987 156 Y HN -0.148 nan 8.280 nan 0.000 0.509 157 F N 0.310 120.422 119.950 0.270 0.000 2.063 157 F HA -0.336 4.191 4.527 0.000 0.000 0.298 157 F C 2.809 178.667 175.800 0.097 0.000 1.109 157 F CA 2.356 60.524 58.000 0.280 0.000 1.212 157 F CB -1.353 37.840 39.000 0.323 0.000 0.973 157 F HN 0.203 nan 8.300 nan 0.000 0.480 158 T N -1.992 112.696 114.554 0.224 0.000 2.770 158 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 158 T C 2.222 176.915 174.700 -0.012 0.000 1.039 158 T CA 1.696 63.853 62.100 0.095 0.000 1.142 158 T CB -0.964 67.934 68.868 0.049 0.000 0.868 158 T HN 0.266 nan 8.240 nan 0.000 0.435 159 R N 0.731 121.171 120.500 -0.100 0.000 2.090 159 R HA 0.326 4.665 4.340 -0.000 0.000 0.228 159 R C 2.632 178.768 176.300 -0.274 0.000 1.110 159 R CA 1.452 57.450 56.100 -0.170 0.000 0.973 159 R CB -1.326 28.861 30.300 -0.190 0.000 0.869 159 R HN 0.493 nan 8.270 nan 0.000 0.440 160 V N -1.153 118.469 119.914 -0.488 0.000 2.795 160 V HA 0.084 4.204 4.120 -0.000 0.000 0.243 160 V C 1.299 177.065 176.094 -0.548 0.000 1.069 160 V CA 0.589 62.465 62.300 -0.708 0.000 1.089 160 V CB -0.171 30.832 31.823 -1.365 0.000 0.756 160 V HN 0.611 nan 8.190 nan 0.000 0.471 161 Y N 0.613 120.900 120.300 -0.022 0.000 2.507 161 Y HA 0.534 5.084 4.550 0.000 0.000 0.254 161 Y C 1.923 177.865 175.900 0.071 0.000 1.171 161 Y CA -0.463 57.674 58.100 0.060 0.000 1.238 161 Y CB -0.315 38.237 38.460 0.153 0.000 1.148 161 Y HN 0.267 nan 8.280 nan 0.000 0.525 162 G N 0.915 109.790 108.800 0.125 0.000 2.269 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.277 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.277 162 G C 0.581 175.560 174.900 0.131 0.000 1.008 162 G CA 0.249 45.408 45.100 0.099 0.000 0.774 162 G HN 0.677 nan 8.290 nan 0.000 0.511 163 A N -0.106 122.833 122.820 0.198 0.000 2.445 163 A HA 0.664 4.983 4.320 -0.000 0.000 0.242 163 A C 1.005 178.651 177.584 0.103 0.000 1.075 163 A CA 1.047 53.187 52.037 0.173 0.000 0.777 163 A CB 0.305 19.451 19.000 0.243 0.000 1.013 163 A HN 1.770 nan 8.150 nan 0.000 0.493 164 T N -0.629 113.964 114.554 0.065 0.000 2.867 164 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 164 T C -0.411 174.300 174.700 0.019 0.000 1.000 164 T CA -0.700 61.424 62.100 0.040 0.000 1.042 164 T CB 1.085 69.973 68.868 0.034 0.000 0.973 164 T HN 0.535 nan 8.240 nan 0.000 0.465 165 V N 4.047 123.968 119.914 0.012 0.000 2.435 165 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 165 V C -0.083 176.015 176.094 0.006 0.000 1.030 165 V CA -0.815 61.485 62.300 -0.001 0.000 0.881 165 V CB 1.377 33.194 31.823 -0.011 0.000 0.983 165 V HN 0.850 nan 8.190 nan 0.000 0.445 166 K N 3.580 123.986 120.400 0.011 0.000 2.395 166 K HA 0.672 4.991 4.320 -0.000 0.000 0.245 166 K C -0.667 175.948 176.600 0.026 0.000 1.017 166 K CA -0.898 55.400 56.287 0.018 0.000 0.852 166 K CB 2.620 35.134 32.500 0.024 0.000 1.311 166 K HN 0.555 nan 8.250 nan 0.000 0.452 167 R N -0.132 120.383 120.500 0.026 0.000 2.720 167 R HA 0.248 4.587 4.340 -0.000 0.000 0.272 167 R C 1.317 177.634 176.300 0.029 0.000 0.991 167 R CA -0.382 55.736 56.100 0.030 0.000 1.010 167 R CB 1.110 31.427 30.300 0.027 0.000 1.141 167 R HN 0.814 nan 8.270 nan 0.000 0.494 168 S N 0.468 116.185 115.700 0.028 0.000 2.383 168 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 168 S C 1.250 175.868 174.600 0.031 0.000 1.030 168 S CA 1.832 60.049 58.200 0.028 0.000 1.002 168 S CB -0.429 62.783 63.200 0.021 0.000 0.829 168 S HN 0.810 nan 8.310 nan 0.000 0.467 169 D N 1.409 121.824 120.400 0.025 0.000 2.371 169 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 169 D C 0.339 176.650 176.300 0.019 0.000 0.986 169 D CA 0.338 54.351 54.000 0.021 0.000 0.899 169 D CB -0.506 40.305 40.800 0.017 0.000 0.902 169 D HN 0.625 nan 8.370 nan 0.000 0.530 170 E N -0.116 120.097 120.200 0.022 0.000 2.283 170 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 170 E C -0.289 176.325 176.600 0.022 0.000 1.031 170 E CA -0.982 55.429 56.400 0.019 0.000 0.868 170 E CB 1.776 31.486 29.700 0.018 0.000 1.094 170 E HN 0.292 nan 8.360 nan 0.000 0.401 171 I N -2.471 118.105 120.570 0.010 0.000 2.637 171 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 171 I C -0.025 176.081 176.117 -0.017 0.000 1.222 171 I CA -0.460 60.839 61.300 -0.002 0.000 1.067 171 I CB 1.265 39.254 38.000 -0.017 0.000 1.279 171 I HN 0.489 nan 8.210 nan 0.000 0.441 172 E N 3.949 124.139 120.200 -0.017 0.000 2.403 172 E HA 0.586 4.936 4.350 -0.000 0.000 0.187 172 E C 0.621 177.192 176.600 -0.048 0.000 1.073 172 E CA 0.326 56.713 56.400 -0.022 0.000 0.888 172 E CB -0.237 29.460 29.700 -0.005 0.000 1.035 172 E HN 1.072 nan 8.360 nan 0.000 0.471 173 G N 0.000 108.751 108.800 -0.082 0.000 5.446 173 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 173 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 173 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925