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 2d0k_1_B DATA FIRST_RESID 1 DATA SEQUENCE AISLIAALAV DRVIGNENAL PWNLPADLAW FKRNTLNKPV IYGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAAAGDVPE IFVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YSFEILERR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 I N 1.980 122.555 120.570 0.008 0.000 2.395 2 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 2 I C 0.360 176.459 176.117 -0.030 0.000 1.023 2 I CA -0.001 61.298 61.300 -0.002 0.000 1.350 2 I CB 1.721 39.791 38.000 0.118 0.000 1.409 2 I HN 0.577 nan 8.210 nan 0.000 0.507 3 S N 6.349 121.935 115.700 -0.190 0.000 2.538 3 S HA 0.647 5.117 4.470 -0.000 0.000 0.288 3 S C -0.769 173.771 174.600 -0.101 0.000 1.108 3 S CA -0.559 57.511 58.200 -0.217 0.000 0.971 3 S CB 1.926 64.699 63.200 -0.712 0.000 1.041 3 S HN 0.225 nan 8.310 nan 0.000 0.483 4 L N 2.683 123.986 121.223 0.134 0.000 2.325 4 L HA 0.661 5.001 4.340 -0.000 0.000 0.278 4 L C -0.521 176.549 176.870 0.333 0.000 1.023 4 L CA -0.298 54.708 54.840 0.276 0.000 0.811 4 L CB 1.439 43.678 42.059 0.301 0.000 1.249 4 L HN 0.672 nan 8.230 nan 0.000 0.431 5 I N 2.329 123.145 120.570 0.409 0.000 2.533 5 I HA 0.870 5.040 4.170 -0.000 0.000 0.290 5 I C -1.018 175.266 176.117 0.277 0.000 1.056 5 I CA -0.155 61.363 61.300 0.362 0.000 1.057 5 I CB 1.529 39.741 38.000 0.353 0.000 1.240 5 I HN 0.724 nan 8.210 nan 0.000 0.423 6 A N 5.178 128.039 122.820 0.069 0.000 2.608 6 A HA 0.871 5.191 4.320 -0.000 0.000 0.292 6 A C -1.793 175.725 177.584 -0.109 0.000 1.066 6 A CA -0.368 51.649 52.037 -0.032 0.000 0.676 6 A CB 1.390 20.139 19.000 -0.419 0.000 1.277 6 A HN 0.975 nan 8.150 nan 0.000 0.413 7 A N 1.163 123.954 122.820 -0.049 0.000 2.291 7 A HA 0.718 5.038 4.320 -0.000 0.000 0.311 7 A C -0.695 176.825 177.584 -0.107 0.000 1.224 7 A CA -0.375 51.597 52.037 -0.109 0.000 0.821 7 A CB -0.029 18.950 19.000 -0.035 0.000 1.172 7 A HN 1.226 nan 8.150 nan 0.000 0.494 8 L N 1.787 122.886 121.223 -0.208 0.000 2.365 8 L HA 0.862 5.201 4.340 -0.000 0.000 0.273 8 L C 0.486 177.282 176.870 -0.124 0.000 1.000 8 L CA -0.816 53.966 54.840 -0.097 0.000 0.819 8 L CB 1.645 43.662 42.059 -0.069 0.000 1.284 8 L HN 0.664 nan 8.230 nan 0.000 0.418 9 A N 2.149 124.943 122.820 -0.043 0.000 2.301 9 A HA 0.714 5.033 4.320 -0.000 0.000 0.287 9 A C 0.298 177.899 177.584 0.028 0.000 1.274 9 A CA -0.339 51.657 52.037 -0.067 0.000 0.865 9 A CB 0.620 19.669 19.000 0.083 0.000 1.324 9 A HN 0.748 nan 8.150 nan 0.000 0.508 10 V N -2.136 117.801 119.914 0.037 0.000 2.763 10 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 10 V C -0.085 176.072 176.094 0.105 0.000 1.059 10 V CA 0.622 62.959 62.300 0.061 0.000 1.138 10 V CB 0.162 32.016 31.823 0.051 0.000 0.940 10 V HN 0.891 nan 8.190 nan 0.000 0.489 11 D N 1.896 122.362 120.400 0.111 0.000 3.090 11 D HA -0.208 4.432 4.640 -0.000 0.000 0.215 11 D C 0.857 177.309 176.300 0.254 0.000 1.140 11 D CA 1.227 55.318 54.000 0.152 0.000 0.937 11 D CB -1.039 39.859 40.800 0.164 0.000 1.108 11 D HN 1.052 nan 8.370 nan 0.000 0.420 12 R N -2.673 117.961 120.500 0.224 0.000 3.878 12 R HA -0.207 4.133 4.340 -0.000 0.000 0.330 12 R C -0.129 176.335 176.300 0.274 0.000 1.186 12 R CA 0.791 57.058 56.100 0.277 0.000 0.885 12 R CB -2.206 28.304 30.300 0.349 0.000 1.377 12 R HN 0.212 nan 8.270 nan 0.000 0.523 13 V N 2.450 122.464 119.914 0.166 0.000 2.529 13 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 13 V C 1.891 178.037 176.094 0.086 0.000 1.028 13 V CA 1.136 63.419 62.300 -0.027 0.000 1.074 13 V CB 0.706 32.513 31.823 -0.026 0.000 0.958 13 V HN 0.358 nan 8.190 nan 0.000 0.481 14 I N 2.004 122.619 120.570 0.074 0.000 4.139 14 I HA 0.656 4.825 4.170 -0.000 0.000 0.320 14 I C 0.805 176.994 176.117 0.120 0.000 1.290 14 I CA 0.322 61.725 61.300 0.171 0.000 1.253 14 I CB 0.662 38.823 38.000 0.268 0.000 1.122 14 I HN 0.610 nan 8.210 nan 0.000 0.421 15 G N 0.654 109.469 108.800 0.024 0.000 2.649 15 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 15 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 15 G C -2.290 172.572 174.900 -0.064 0.000 1.426 15 G CA -0.481 44.607 45.100 -0.021 0.000 0.794 15 G HN 0.161 nan 8.290 nan 0.000 0.483 16 N N -1.783 116.874 118.700 -0.071 0.000 2.927 16 N HA 0.193 4.932 4.740 -0.000 0.000 0.248 16 N C 0.947 176.423 175.510 -0.056 0.000 1.443 16 N CA -0.073 52.938 53.050 -0.065 0.000 0.870 16 N CB 1.693 40.133 38.487 -0.079 0.000 1.444 16 N HN 0.622 nan 8.380 nan 0.000 0.519 17 E N -0.409 119.767 120.200 -0.040 0.000 2.268 17 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 17 E C -0.365 176.212 176.600 -0.040 0.000 0.995 17 E CA 0.746 57.127 56.400 -0.030 0.000 0.836 17 E CB -0.181 29.509 29.700 -0.016 0.000 0.763 17 E HN 0.456 nan 8.360 nan 0.000 0.491 18 N N 0.426 119.093 118.700 -0.055 0.000 2.459 18 N HA 0.451 5.190 4.740 -0.000 0.000 0.288 18 N C -0.928 174.518 175.510 -0.107 0.000 1.186 18 N CA -0.630 52.379 53.050 -0.068 0.000 0.917 18 N CB 1.319 39.769 38.487 -0.060 0.000 1.219 18 N HN 0.142 nan 8.380 nan 0.000 0.525 19 A N 0.956 123.704 122.820 -0.119 0.000 2.483 19 A HA 0.184 4.504 4.320 -0.000 0.000 0.238 19 A C 0.059 177.491 177.584 -0.255 0.000 1.070 19 A CA -0.110 51.823 52.037 -0.174 0.000 0.770 19 A CB -0.188 18.721 19.000 -0.152 0.000 1.008 19 A HN 0.544 nan 8.150 nan 0.000 0.497 20 L N 3.198 124.174 121.223 -0.411 0.000 2.397 20 L HA 0.280 4.620 4.340 -0.000 0.000 0.271 20 L C -1.302 175.187 176.870 -0.635 0.000 1.148 20 L CA -1.237 53.194 54.840 -0.680 0.000 0.825 20 L CB 0.620 41.925 42.059 -1.256 0.000 1.117 20 L HN 0.600 nan 8.230 nan 0.000 0.456 21 P HA 0.122 nan 4.420 nan 0.000 0.214 21 P C -1.556 175.794 177.300 0.084 0.000 1.826 21 P CA -0.174 62.837 63.100 -0.148 0.000 0.977 21 P CB -0.479 31.214 31.700 -0.010 0.000 1.930 22 W N -0.332 120.986 121.300 0.030 0.000 3.146 22 W HA 0.516 5.176 4.660 -0.000 0.000 0.319 22 W C -1.926 174.619 176.519 0.043 0.000 1.258 22 W CA -1.222 56.175 57.345 0.087 0.000 1.189 22 W CB -0.028 29.374 29.460 -0.096 0.000 1.412 22 W HN -0.203 nan 8.180 nan 0.000 0.567 23 N N 1.953 120.889 118.700 0.395 0.000 2.573 23 N HA 0.520 5.260 4.740 -0.000 0.000 0.262 23 N C -1.325 174.289 175.510 0.173 0.000 1.029 23 N CA -0.520 52.660 53.050 0.218 0.000 0.882 23 N CB 1.301 39.860 38.487 0.121 0.000 1.204 23 N HN 0.433 nan 8.380 nan 0.000 0.519 24 L N 3.186 124.492 121.223 0.139 0.000 2.495 24 L HA 0.400 4.740 4.340 -0.000 0.000 0.248 24 L C -1.831 175.006 176.870 -0.055 0.000 1.229 24 L CA -1.514 53.296 54.840 -0.051 0.000 0.942 24 L CB 1.509 43.409 42.059 -0.264 0.000 1.242 24 L HN 0.280 nan 8.230 nan 0.000 0.484 25 P HA -0.172 nan 4.420 nan 0.000 0.218 25 P C 1.569 178.873 177.300 0.007 0.000 1.148 25 P CA 1.071 64.174 63.100 0.004 0.000 0.822 25 P CB 0.428 32.138 31.700 0.016 0.000 0.784 26 A N -0.343 122.459 122.820 -0.030 0.000 2.015 26 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 26 A C 2.121 179.777 177.584 0.120 0.000 1.163 26 A CA 1.961 54.017 52.037 0.032 0.000 0.646 26 A CB -1.342 17.675 19.000 0.029 0.000 0.806 26 A HN 0.165 nan 8.150 nan 0.000 0.448 27 D N -0.240 120.149 120.400 -0.017 0.000 2.123 27 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 27 D C 1.772 178.198 176.300 0.210 0.000 0.976 27 D CA 0.891 54.968 54.000 0.129 0.000 0.831 27 D CB -0.195 40.558 40.800 -0.078 0.000 0.974 27 D HN 0.383 nan 8.370 nan 0.000 0.469 28 L N 0.005 121.293 121.223 0.108 0.000 2.141 28 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 28 L C 2.506 179.475 176.870 0.165 0.000 1.094 28 L CA 0.960 55.872 54.840 0.120 0.000 0.763 28 L CB -0.420 41.661 42.059 0.037 0.000 0.908 28 L HN 0.098 nan 8.230 nan 0.000 0.437 29 A N -0.160 122.734 122.820 0.123 0.000 1.930 29 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 29 A C 2.147 179.772 177.584 0.068 0.000 1.175 29 A CA 1.269 53.355 52.037 0.082 0.000 0.627 29 A CB -0.895 18.150 19.000 0.076 0.000 0.815 29 A HN 0.707 nan 8.150 nan 0.000 0.443 30 W N -0.126 121.101 121.300 -0.123 0.000 2.388 30 W HA -0.205 4.455 4.660 -0.000 0.000 0.294 30 W C 1.754 178.148 176.519 -0.210 0.000 1.212 30 W CA 1.607 58.776 57.345 -0.293 0.000 1.271 30 W CB -0.595 28.454 29.460 -0.683 0.000 1.126 30 W HN 0.383 nan 8.180 nan 0.000 0.535 31 F N 2.471 122.341 119.950 -0.134 0.000 2.075 31 F HA -0.170 4.356 4.527 -0.000 0.000 0.297 31 F C 2.456 178.028 175.800 -0.380 0.000 1.113 31 F CA 2.772 60.610 58.000 -0.270 0.000 1.218 31 F CB -0.597 38.346 39.000 -0.094 0.000 0.984 31 F HN -0.273 nan 8.300 nan 0.000 0.472 32 K N 0.036 120.317 120.400 -0.199 0.000 2.009 32 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 32 K C 2.295 178.646 176.600 -0.416 0.000 1.049 32 K CA 1.838 57.948 56.287 -0.295 0.000 0.929 32 K CB -0.451 31.995 32.500 -0.090 0.000 0.714 32 K HN 0.230 nan 8.250 nan 0.000 0.440 33 R N 1.225 121.513 120.500 -0.354 0.000 2.103 33 R HA -0.149 4.191 4.340 -0.000 0.000 0.242 33 R C 1.825 177.815 176.300 -0.517 0.000 1.142 33 R CA 1.802 57.683 56.100 -0.364 0.000 0.960 33 R CB -0.080 30.047 30.300 -0.287 0.000 0.858 33 R HN 0.229 nan 8.270 nan 0.000 0.439 34 N N -0.763 117.470 118.700 -0.778 0.000 2.300 34 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 34 N C 1.556 176.397 175.510 -1.114 0.000 1.016 34 N CA 1.807 54.297 53.050 -0.933 0.000 0.876 34 N CB 0.086 37.824 38.487 -1.248 0.000 0.979 34 N HN 0.473 nan 8.380 nan 0.000 0.432 35 T N -1.445 112.379 114.554 -1.217 0.000 3.057 35 T HA 0.122 4.472 4.350 -0.000 0.000 0.254 35 T C 0.896 175.231 174.700 -0.608 0.000 1.094 35 T CA -0.320 61.086 62.100 -1.158 0.000 1.088 35 T CB -0.122 67.954 68.868 -1.319 0.000 0.934 35 T HN -0.140 nan 8.240 nan 0.000 0.497 36 L N 3.328 124.260 121.223 -0.485 0.000 2.578 36 L HA 0.165 4.505 4.340 -0.000 0.000 0.279 36 L C 0.303 177.048 176.870 -0.208 0.000 1.227 36 L CA 0.591 55.255 54.840 -0.293 0.000 0.900 36 L CB -0.837 41.078 42.059 -0.240 0.000 1.144 36 L HN 0.416 nan 8.230 nan 0.000 0.496 37 N N 1.936 120.546 118.700 -0.149 0.000 2.776 37 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 37 N C -0.499 174.960 175.510 -0.085 0.000 1.112 37 N CA 0.883 53.874 53.050 -0.100 0.000 0.733 37 N CB -0.847 37.589 38.487 -0.085 0.000 1.097 37 N HN 0.645 nan 8.380 nan 0.000 0.558 38 K N -0.308 120.033 120.400 -0.099 0.000 2.443 38 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 38 K C -2.770 173.808 176.600 -0.036 0.000 0.972 38 K CA -1.805 54.453 56.287 -0.048 0.000 0.833 38 K CB 2.147 34.645 32.500 -0.004 0.000 1.317 38 K HN -0.248 nan 8.250 nan 0.000 0.441 39 P HA 0.045 nan 4.420 nan 0.000 0.276 39 P C -1.162 176.148 177.300 0.017 0.000 1.230 39 P CA -0.510 62.584 63.100 -0.011 0.000 0.776 39 P CB 0.680 32.370 31.700 -0.018 0.000 0.888 40 V N 1.711 121.638 119.914 0.022 0.000 2.531 40 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 40 V C -0.535 175.609 176.094 0.082 0.000 1.034 40 V CA -0.746 61.605 62.300 0.084 0.000 0.865 40 V CB 1.654 33.546 31.823 0.116 0.000 0.995 40 V HN 0.287 nan 8.190 nan 0.000 0.424 41 I N 6.551 127.137 120.570 0.026 0.000 2.378 41 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 41 I C -0.451 175.689 176.117 0.037 0.000 0.992 41 I CA -0.562 60.673 61.300 -0.109 0.000 1.154 41 I CB 1.568 39.381 38.000 -0.312 0.000 1.315 41 I HN 0.924 nan 8.210 nan 0.000 0.448 42 Y N 3.467 123.698 120.300 -0.114 0.000 2.689 42 Y HA 0.888 5.437 4.550 -0.000 0.000 0.333 42 Y C 0.009 175.892 175.900 -0.029 0.000 1.190 42 Y CA -1.297 56.761 58.100 -0.069 0.000 1.063 42 Y CB 0.732 39.181 38.460 -0.018 0.000 1.294 42 Y HN 0.494 nan 8.280 nan 0.000 0.466 43 G N 0.229 109.158 108.800 0.215 0.000 2.531 43 G HA2 0.393 4.353 3.960 -0.000 0.000 0.313 43 G HA3 0.393 4.353 3.960 -0.000 0.000 0.313 43 G C 0.115 175.170 174.900 0.258 0.000 1.238 43 G CA -0.837 44.365 45.100 0.169 0.000 0.994 43 G HN 0.823 nan 8.290 nan 0.000 0.493 44 R N -0.856 119.781 120.500 0.228 0.000 2.103 44 R HA -0.141 4.199 4.340 -0.000 0.000 0.242 44 R C 2.112 178.551 176.300 0.232 0.000 1.142 44 R CA 2.232 58.481 56.100 0.248 0.000 0.960 44 R CB -0.998 29.385 30.300 0.139 0.000 0.858 44 R HN 0.738 nan 8.270 nan 0.000 0.439 45 H N -1.344 117.851 119.070 0.210 0.000 2.357 45 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 45 H C 1.804 177.218 175.328 0.144 0.000 1.082 45 H CA 2.122 58.260 56.048 0.151 0.000 1.342 45 H CB -0.183 29.635 29.762 0.094 0.000 1.389 45 H HN 0.227 nan 8.280 nan 0.000 0.511 46 T N 0.756 115.487 114.554 0.295 0.000 2.788 46 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 46 T C 1.801 176.629 174.700 0.213 0.000 1.044 46 T CA 1.103 63.309 62.100 0.177 0.000 1.139 46 T CB -0.331 68.622 68.868 0.142 0.000 0.867 46 T HN 0.559 nan 8.240 nan 0.000 0.454 47 W N 2.287 123.728 121.300 0.236 0.000 2.333 47 W HA -0.168 4.492 4.660 0.000 0.000 0.316 47 W C 1.619 178.212 176.519 0.123 0.000 1.215 47 W CA 1.300 58.801 57.345 0.261 0.000 1.278 47 W CB -0.173 29.426 29.460 0.232 0.000 1.154 47 W HN 0.337 nan 8.180 nan 0.000 0.486 48 E N 0.087 120.255 120.200 -0.054 0.000 2.338 48 E HA -0.189 4.160 4.350 -0.000 0.000 0.197 48 E C 2.256 178.747 176.600 -0.182 0.000 1.007 48 E CA 1.283 57.548 56.400 -0.224 0.000 0.849 48 E CB -0.149 29.521 29.700 -0.051 0.000 0.774 48 E HN 0.099 nan 8.360 nan 0.000 0.506 49 S N 0.199 115.837 115.700 -0.104 0.000 2.421 49 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 49 S C 1.870 176.378 174.600 -0.153 0.000 1.035 49 S CA 0.242 58.382 58.200 -0.100 0.000 0.953 49 S CB 0.075 63.245 63.200 -0.049 0.000 0.810 49 S HN 0.165 nan 8.310 nan 0.000 0.497 50 I N 0.745 121.204 120.570 -0.185 0.000 2.353 50 I HA 0.104 4.274 4.170 -0.000 0.000 0.248 50 I C 2.287 178.257 176.117 -0.246 0.000 1.119 50 I CA 0.901 62.081 61.300 -0.200 0.000 1.417 50 I CB -0.609 37.273 38.000 -0.196 0.000 1.078 50 I HN 0.575 nan 8.210 nan 0.000 0.421 51 G N 1.283 109.844 108.800 -0.398 0.000 2.320 51 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 51 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 51 G C 0.543 175.126 174.900 -0.528 0.000 1.033 51 G CA 0.508 45.336 45.100 -0.455 0.000 0.620 51 G HN 0.436 nan 8.290 nan 0.000 0.517 52 R N 0.023 120.297 120.500 -0.377 0.000 2.764 52 R HA 0.668 5.008 4.340 -0.000 0.000 0.270 52 R C -3.535 172.807 176.300 0.071 0.000 1.014 52 R CA -2.110 53.888 56.100 -0.170 0.000 0.904 52 R CB -0.050 30.215 30.300 -0.059 0.000 1.236 52 R HN 0.079 nan 8.270 nan 0.000 0.466 53 P HA 0.193 nan 4.420 nan 0.000 0.268 53 P C -0.417 176.982 177.300 0.165 0.000 1.205 53 P CA -0.247 63.058 63.100 0.341 0.000 0.771 53 P CB 0.442 32.301 31.700 0.265 0.000 0.858 54 L N 5.534 126.846 121.223 0.149 0.000 2.360 54 L HA 0.252 4.592 4.340 -0.000 0.000 0.276 54 L C -1.943 174.954 176.870 0.044 0.000 1.121 54 L CA -1.884 52.999 54.840 0.072 0.000 0.845 54 L CB 0.139 42.236 42.059 0.063 0.000 1.143 54 L HN 0.224 nan 8.230 nan 0.000 0.452 55 P HA 0.081 nan 4.420 nan 0.000 0.269 55 P C 0.644 177.931 177.300 -0.023 0.000 1.209 55 P CA 0.158 63.260 63.100 0.003 0.000 0.776 55 P CB 0.779 32.477 31.700 -0.002 0.000 0.876 56 G N 1.269 110.054 108.800 -0.024 0.000 2.198 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 56 G C -0.014 174.851 174.900 -0.058 0.000 1.025 56 G CA -0.049 45.025 45.100 -0.043 0.000 0.769 56 G HN 0.629 nan 8.290 nan 0.000 0.507 57 R N -1.177 119.299 120.500 -0.041 0.000 2.643 57 R HA 0.452 4.792 4.340 -0.000 0.000 0.269 57 R C -0.388 175.899 176.300 -0.022 0.000 1.037 57 R CA -1.000 55.072 56.100 -0.047 0.000 0.894 57 R CB 1.398 31.660 30.300 -0.063 0.000 1.238 57 R HN 0.110 nan 8.270 nan 0.000 0.459 58 K N 2.311 122.693 120.400 -0.029 0.000 2.292 58 K HA 0.169 4.488 4.320 -0.000 0.000 0.290 58 K C -0.790 175.785 176.600 -0.042 0.000 1.083 58 K CA -0.099 56.165 56.287 -0.037 0.000 0.918 58 K CB 0.333 32.808 32.500 -0.042 0.000 1.089 58 K HN 0.495 nan 8.250 nan 0.000 0.473 59 N N 5.964 124.632 118.700 -0.053 0.000 2.401 59 N HA 0.141 4.880 4.740 -0.000 0.000 0.255 59 N C -0.613 174.709 175.510 -0.313 0.000 1.110 59 N CA 0.027 53.021 53.050 -0.093 0.000 0.949 59 N CB 0.782 39.259 38.487 -0.016 0.000 1.110 59 N HN 0.407 nan 8.380 nan 0.000 0.490 60 I N 3.611 123.955 120.570 -0.378 0.000 2.406 60 I HA 0.407 4.576 4.170 -0.000 0.000 0.290 60 I C -0.110 175.581 176.117 -0.711 0.000 0.999 60 I CA -0.635 60.392 61.300 -0.456 0.000 1.124 60 I CB 1.574 39.421 38.000 -0.255 0.000 1.289 60 I HN 0.247 nan 8.210 nan 0.000 0.441 61 I N 6.813 126.897 120.570 -0.810 0.000 2.382 61 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 61 I C -0.588 175.298 176.117 -0.385 0.000 1.007 61 I CA -0.768 60.032 61.300 -0.834 0.000 1.142 61 I CB 1.748 38.949 38.000 -1.332 0.000 1.289 61 I HN 0.360 nan 8.210 nan 0.000 0.453 62 L N 6.598 127.701 121.223 -0.201 0.000 2.315 62 L HA 0.450 4.789 4.340 -0.000 0.000 0.283 62 L C -0.014 176.881 176.870 0.041 0.000 1.089 62 L CA 0.803 55.633 54.840 -0.017 0.000 0.833 62 L CB 0.616 42.721 42.059 0.077 0.000 1.170 62 L HN 0.627 nan 8.230 nan 0.000 0.442 63 S N 1.837 117.590 115.700 0.088 0.000 2.605 63 S HA 0.269 4.739 4.470 -0.000 0.000 0.279 63 S C 0.765 175.425 174.600 0.100 0.000 1.166 63 S CA -0.056 58.219 58.200 0.126 0.000 0.975 63 S CB 1.033 64.364 63.200 0.218 0.000 1.111 63 S HN 0.832 nan 8.310 nan 0.000 0.465 64 S N 3.584 119.327 115.700 0.073 0.000 2.382 64 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 64 S C 0.847 175.463 174.600 0.026 0.000 1.027 64 S CA 0.737 58.965 58.200 0.045 0.000 0.991 64 S CB -0.396 62.828 63.200 0.041 0.000 0.823 64 S HN 0.780 nan 8.310 nan 0.000 0.469 65 Q N 3.551 123.365 119.800 0.024 0.000 2.456 65 Q HA 0.342 4.681 4.340 -0.000 0.000 0.234 65 Q C -2.479 173.486 176.000 -0.058 0.000 1.061 65 Q CA -2.893 52.899 55.803 -0.018 0.000 0.896 65 Q CB 0.907 29.637 28.738 -0.014 0.000 1.233 65 Q HN 0.325 nan 8.270 nan 0.000 0.506 66 P HA -0.016 nan 4.420 nan 0.000 0.270 66 P C -0.172 176.762 177.300 -0.610 0.000 1.221 66 P CA 0.148 63.101 63.100 -0.245 0.000 0.788 66 P CB 0.792 32.374 31.700 -0.197 0.000 0.904 67 G N -0.700 107.216 108.800 -1.473 0.000 2.667 67 G HA2 0.489 4.449 3.960 -0.000 0.000 0.310 67 G HA3 0.489 4.449 3.960 -0.000 0.000 0.310 67 G C 0.789 174.898 174.900 -1.319 0.000 1.259 67 G CA -0.058 43.927 45.100 -1.859 0.000 1.019 67 G HN 0.509 nan 8.290 nan 0.000 0.496 68 T N -2.821 111.302 114.554 -0.719 0.000 3.039 68 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 68 T C 0.733 175.374 174.700 -0.100 0.000 1.052 68 T CA 0.239 62.144 62.100 -0.325 0.000 1.125 68 T CB -0.062 68.717 68.868 -0.148 0.000 0.908 68 T HN 0.383 nan 8.240 nan 0.000 0.473 69 D N 3.398 123.862 120.400 0.107 0.000 2.586 69 D HA -0.068 4.572 4.640 -0.000 0.000 0.234 69 D C 0.471 176.971 176.300 0.333 0.000 1.132 69 D CA 0.519 54.711 54.000 0.320 0.000 0.860 69 D CB 0.714 41.814 40.800 0.499 0.000 1.159 69 D HN 0.539 nan 8.370 nan 0.000 0.490 70 D N 3.460 123.971 120.400 0.184 0.000 2.346 70 D HA -0.075 4.565 4.640 -0.000 0.000 0.206 70 D C 1.332 177.687 176.300 0.092 0.000 1.001 70 D CA 0.076 54.154 54.000 0.130 0.000 0.871 70 D CB 0.014 40.861 40.800 0.078 0.000 0.943 70 D HN 0.369 nan 8.370 nan 0.000 0.518 71 R N 0.706 121.265 120.500 0.099 0.000 2.148 71 R HA 0.039 4.379 4.340 -0.000 0.000 0.227 71 R C 1.160 177.450 176.300 -0.017 0.000 1.103 71 R CA 0.749 56.884 56.100 0.059 0.000 0.983 71 R CB 0.057 30.421 30.300 0.107 0.000 0.874 71 R HN 0.234 nan 8.270 nan 0.000 0.451 72 V N -2.190 117.664 119.914 -0.101 0.000 2.881 72 V HA 0.429 4.549 4.120 -0.000 0.000 0.316 72 V C -0.145 175.712 176.094 -0.396 0.000 1.070 72 V CA -0.894 61.192 62.300 -0.357 0.000 0.976 72 V CB 2.098 33.446 31.823 -0.791 0.000 1.038 72 V HN -0.154 nan 8.190 nan 0.000 0.446 73 T N 3.505 117.795 114.554 -0.441 0.000 2.743 73 T HA 0.406 4.756 4.350 -0.000 0.000 0.293 73 T C -0.924 173.493 174.700 -0.471 0.000 0.945 73 T CA 0.368 62.289 62.100 -0.297 0.000 1.030 73 T CB 0.191 68.945 68.868 -0.190 0.000 0.912 73 T HN 0.721 nan 8.240 nan 0.000 0.483 74 W N 4.507 125.696 121.300 -0.184 0.000 2.308 74 W HA 0.530 5.190 4.660 -0.001 0.000 0.311 74 W C 0.212 176.656 176.519 -0.126 0.000 1.088 74 W CA -0.781 56.451 57.345 -0.189 0.000 1.309 74 W CB 0.446 29.798 29.460 -0.181 0.000 1.229 74 W HN 0.502 nan 8.180 nan 0.000 0.427 75 V N 0.792 120.729 119.914 0.040 0.000 3.166 75 V HA 0.693 4.813 4.120 -0.000 0.000 0.317 75 V C 0.021 176.150 176.094 0.058 0.000 1.136 75 V CA -1.497 60.825 62.300 0.036 0.000 1.035 75 V CB 2.190 34.012 31.823 -0.002 0.000 1.110 75 V HN 0.584 nan 8.190 nan 0.000 0.450 76 K N -0.033 120.395 120.400 0.047 0.000 3.099 76 K HA 0.582 4.901 4.320 -0.000 0.000 0.197 76 K C -0.378 176.242 176.600 0.033 0.000 1.114 76 K CA -0.001 56.314 56.287 0.047 0.000 1.024 76 K CB 0.830 33.355 32.500 0.043 0.000 0.711 76 K HN 0.743 nan 8.250 nan 0.000 0.432 77 S N -0.269 115.451 115.700 0.034 0.000 2.558 77 S HA 0.192 4.661 4.470 -0.000 0.000 0.277 77 S C 0.633 175.248 174.600 0.025 0.000 1.143 77 S CA -0.641 57.569 58.200 0.015 0.000 0.865 77 S CB 1.820 65.024 63.200 0.006 0.000 1.102 77 S HN -0.027 nan 8.310 nan 0.000 0.454 78 V N 3.243 123.133 119.914 -0.040 0.000 2.343 78 V HA -0.127 3.992 4.120 -0.000 0.000 0.247 78 V C 1.953 178.054 176.094 0.011 0.000 1.051 78 V CA 2.443 64.681 62.300 -0.103 0.000 1.036 78 V CB -0.482 31.083 31.823 -0.431 0.000 0.654 78 V HN 0.880 nan 8.190 nan 0.000 0.451 79 D N -0.582 119.810 120.400 -0.013 0.000 2.144 79 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 79 D C 2.071 178.392 176.300 0.034 0.000 0.978 79 D CA 1.335 55.342 54.000 0.013 0.000 0.833 79 D CB 0.005 40.803 40.800 -0.004 0.000 0.961 79 D HN 0.568 nan 8.370 nan 0.000 0.470 80 E N 0.753 120.971 120.200 0.030 0.000 2.150 80 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 80 E C 1.999 178.622 176.600 0.039 0.000 0.985 80 E CA 0.691 57.108 56.400 0.028 0.000 0.814 80 E CB 0.129 29.842 29.700 0.023 0.000 0.752 80 E HN 0.157 nan 8.360 nan 0.000 0.466 81 A N 0.646 123.512 122.820 0.077 0.000 1.930 81 A HA -0.062 4.257 4.320 -0.000 0.000 0.215 81 A C 2.054 179.688 177.584 0.084 0.000 1.176 81 A CA 0.706 52.795 52.037 0.087 0.000 0.632 81 A CB -0.344 18.777 19.000 0.201 0.000 0.819 81 A HN 0.264 nan 8.150 nan 0.000 0.445 82 I N -0.249 120.397 120.570 0.127 0.000 2.394 82 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 82 I C 2.831 178.977 176.117 0.048 0.000 1.136 82 I CA 0.900 62.263 61.300 0.104 0.000 1.425 82 I CB -0.221 37.855 38.000 0.126 0.000 1.079 82 I HN 0.354 nan 8.210 nan 0.000 0.425 83 A N 0.716 123.558 122.820 0.037 0.000 1.929 83 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 83 A C 2.504 180.092 177.584 0.006 0.000 1.176 83 A CA 1.433 53.481 52.037 0.018 0.000 0.628 83 A CB -0.582 18.427 19.000 0.015 0.000 0.816 83 A HN 0.387 nan 8.150 nan 0.000 0.444 84 A N -0.290 122.530 122.820 0.001 0.000 2.066 84 A HA 0.304 4.624 4.320 -0.000 0.000 0.218 84 A C 2.304 179.874 177.584 -0.024 0.000 1.157 84 A CA 1.510 53.537 52.037 -0.017 0.000 0.670 84 A CB -0.673 18.307 19.000 -0.034 0.000 0.804 84 A HN 0.940 nan 8.150 nan 0.000 0.453 85 A N -1.075 121.735 122.820 -0.016 0.000 2.066 85 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 85 A C 1.647 179.222 177.584 -0.014 0.000 1.157 85 A CA 1.506 53.531 52.037 -0.020 0.000 0.670 85 A CB -1.061 17.931 19.000 -0.013 0.000 0.804 85 A HN 2.096 nan 8.150 nan 0.000 0.453 86 G N -0.852 107.943 108.800 -0.007 0.000 2.760 86 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.246 86 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.246 86 G C -0.511 174.388 174.900 -0.003 0.000 1.359 86 G CA 0.008 45.105 45.100 -0.006 0.000 0.861 86 G HN 0.393 nan 8.290 nan 0.000 0.541 87 D N 0.096 120.494 120.400 -0.004 0.000 2.713 87 D HA 0.452 5.092 4.640 -0.000 0.000 0.229 87 D C 0.372 176.668 176.300 -0.005 0.000 1.136 87 D CA 0.059 54.057 54.000 -0.002 0.000 1.010 87 D CB 0.070 40.869 40.800 -0.002 0.000 1.084 87 D HN 0.486 nan 8.370 nan 0.000 0.495 88 V N 3.414 123.324 119.914 -0.006 0.000 2.715 88 V HA 0.285 4.405 4.120 -0.000 0.000 0.310 88 V C -1.064 175.024 176.094 -0.010 0.000 1.054 88 V CA -1.396 60.898 62.300 -0.009 0.000 0.928 88 V CB 1.819 33.635 31.823 -0.011 0.000 1.007 88 V HN 0.246 nan 8.190 nan 0.000 0.437 89 P HA -0.121 nan 4.420 nan 0.000 0.214 89 P C 0.105 177.390 177.300 -0.024 0.000 1.163 89 P CA 1.114 64.207 63.100 -0.012 0.000 0.889 89 P CB 0.372 32.067 31.700 -0.009 0.000 0.790 90 E N -0.541 119.640 120.200 -0.031 0.000 2.224 90 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 90 E C -1.115 175.436 176.600 -0.082 0.000 0.878 90 E CA -0.537 55.814 56.400 -0.082 0.000 0.759 90 E CB 0.917 30.564 29.700 -0.088 0.000 1.164 90 E HN -0.056 nan 8.360 nan 0.000 0.414 91 I N 4.555 125.040 120.570 -0.142 0.000 2.378 91 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 91 I C -0.780 175.215 176.117 -0.203 0.000 0.992 91 I CA -0.739 60.505 61.300 -0.094 0.000 1.154 91 I CB 0.968 38.933 38.000 -0.059 0.000 1.315 91 I HN 0.457 nan 8.210 nan 0.000 0.448 92 F N 5.206 125.082 119.950 -0.124 0.000 2.404 92 F HA 0.464 4.991 4.527 -0.000 0.000 0.339 92 F C 0.123 175.855 175.800 -0.115 0.000 1.105 92 F CA -0.614 57.310 58.000 -0.128 0.000 1.087 92 F CB 1.754 40.629 39.000 -0.208 0.000 1.143 92 F HN 0.024 nan 8.300 nan 0.000 0.491 93 V N 5.443 125.413 119.914 0.094 0.000 2.357 93 V HA 0.245 4.365 4.120 -0.000 0.000 0.284 93 V C 0.510 176.752 176.094 0.245 0.000 1.018 93 V CA -0.535 61.762 62.300 -0.005 0.000 0.841 93 V CB 1.336 33.070 31.823 -0.148 0.000 0.991 93 V HN 0.721 nan 8.190 nan 0.000 0.437 94 I N 2.254 122.936 120.570 0.187 0.000 3.889 94 I HA 0.767 4.937 4.170 -0.000 0.000 0.332 94 I C 0.687 176.801 176.117 -0.004 0.000 1.493 94 I CA 0.106 61.558 61.300 0.253 0.000 1.158 94 I CB -0.033 38.142 38.000 0.292 0.000 1.117 94 I HN 0.753 nan 8.210 nan 0.000 0.411 95 G N 0.605 109.133 108.800 -0.454 0.000 2.631 95 G HA2 0.016 3.976 3.960 -0.000 0.000 0.504 95 G HA3 0.016 3.976 3.960 -0.000 0.000 0.504 95 G C -0.013 174.731 174.900 -0.261 0.000 1.306 95 G CA -0.560 44.029 45.100 -0.851 0.000 0.897 95 G HN 0.658 nan 8.290 nan 0.000 0.520 96 G N -0.996 107.706 108.800 -0.164 0.000 2.624 96 G HA2 0.580 4.539 3.960 -0.000 0.000 0.217 96 G HA3 0.580 4.539 3.960 -0.000 0.000 0.217 96 G C 1.698 176.442 174.900 -0.259 0.000 1.506 96 G CA 1.100 46.069 45.100 -0.217 0.000 1.072 96 G HN 1.952 nan 8.290 nan 0.000 0.568 97 G N -0.150 108.676 108.800 0.043 0.000 2.491 97 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 97 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 97 G C 1.897 176.875 174.900 0.130 0.000 1.180 97 G CA 1.563 46.779 45.100 0.193 0.000 0.774 97 G HN 0.532 nan 8.290 nan 0.000 0.562 98 R N 0.377 120.919 120.500 0.071 0.000 2.096 98 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 98 R C 2.566 178.927 176.300 0.102 0.000 1.127 98 R CA 1.506 57.652 56.100 0.076 0.000 0.968 98 R CB -0.985 29.353 30.300 0.063 0.000 0.861 98 R HN 0.257 nan 8.270 nan 0.000 0.440 99 V N 0.194 120.157 119.914 0.081 0.000 2.358 99 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 99 V C 1.883 178.140 176.094 0.271 0.000 1.047 99 V CA 1.742 64.142 62.300 0.167 0.000 1.035 99 V CB -0.726 31.130 31.823 0.056 0.000 0.658 99 V HN 0.221 nan 8.190 nan 0.000 0.452 100 Y N 1.087 121.502 120.300 0.191 0.000 2.165 100 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 100 Y C 2.548 178.476 175.900 0.046 0.000 1.155 100 Y CA 1.365 59.538 58.100 0.121 0.000 1.164 100 Y CB -0.752 37.706 38.460 -0.004 0.000 0.978 100 Y HN 0.396 nan 8.280 nan 0.000 0.513 101 E N -0.214 120.092 120.200 0.176 0.000 2.051 101 E HA -0.257 4.092 4.350 -0.000 0.000 0.192 101 E C 2.105 178.749 176.600 0.074 0.000 0.991 101 E CA 1.506 57.953 56.400 0.078 0.000 0.799 101 E CB -0.289 29.445 29.700 0.058 0.000 0.748 101 E HN 0.612 nan 8.360 nan 0.000 0.449 102 Q N -0.320 119.523 119.800 0.071 0.000 2.124 102 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 102 Q C 1.715 177.607 176.000 -0.180 0.000 0.977 102 Q CA 1.224 56.980 55.803 -0.079 0.000 0.850 102 Q CB -0.082 28.558 28.738 -0.162 0.000 0.901 102 Q HN 0.282 nan 8.270 nan 0.000 0.429 103 F N -0.028 119.975 119.950 0.087 0.000 2.754 103 F HA 0.059 4.586 4.527 -0.000 0.000 0.297 103 F C 1.847 177.722 175.800 0.124 0.000 1.122 103 F CA 0.054 58.116 58.000 0.104 0.000 1.400 103 F CB 0.055 39.130 39.000 0.125 0.000 1.117 103 F HN 0.031 nan 8.300 nan 0.000 0.587 104 L N 1.897 123.272 121.223 0.252 0.000 2.013 104 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 104 L C -0.176 176.840 176.870 0.243 0.000 1.073 104 L CA 1.844 56.817 54.840 0.222 0.000 0.753 104 L CB -1.486 40.646 42.059 0.121 0.000 0.890 104 L HN 0.028 nan 8.230 nan 0.000 0.432 105 P HA -0.175 nan 4.420 nan 0.000 0.222 105 P C 0.879 178.250 177.300 0.119 0.000 1.147 105 P CA 1.347 64.522 63.100 0.126 0.000 0.790 105 P CB -0.079 31.659 31.700 0.063 0.000 0.780 106 K N -0.512 119.972 120.400 0.139 0.000 2.323 106 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 106 K C 1.320 178.030 176.600 0.183 0.000 1.043 106 K CA 0.071 56.441 56.287 0.138 0.000 0.997 106 K CB -0.123 32.467 32.500 0.149 0.000 0.807 106 K HN 0.053 nan 8.250 nan 0.000 0.497 107 A N 1.845 124.821 122.820 0.261 0.000 2.520 107 A HA -0.017 4.302 4.320 -0.000 0.000 0.235 107 A C 0.900 178.679 177.584 0.327 0.000 1.065 107 A CA 0.314 52.536 52.037 0.307 0.000 0.764 107 A CB 0.379 19.606 19.000 0.377 0.000 1.002 107 A HN 0.129 nan 8.150 nan 0.000 0.502 108 Q N 0.210 120.173 119.800 0.271 0.000 2.322 108 Q HA 0.177 4.516 4.340 -0.000 0.000 0.250 108 Q C -0.253 175.958 176.000 0.350 0.000 0.853 108 Q CA 0.984 56.906 55.803 0.198 0.000 0.951 108 Q CB 0.583 29.373 28.738 0.088 0.000 1.114 108 Q HN 0.801 nan 8.270 nan 0.000 0.523 109 K N 0.257 120.866 120.400 0.349 0.000 2.508 109 K HA 0.636 4.956 4.320 -0.000 0.000 0.260 109 K C -1.108 175.574 176.600 0.137 0.000 0.949 109 K CA -0.521 55.927 56.287 0.268 0.000 0.834 109 K CB 2.388 34.952 32.500 0.106 0.000 1.365 109 K HN -0.135 nan 8.250 nan 0.000 0.437 110 L N 2.386 123.573 121.223 -0.059 0.000 2.409 110 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 110 L C -1.474 175.345 176.870 -0.084 0.000 0.980 110 L CA -0.925 53.833 54.840 -0.138 0.000 0.826 110 L CB 1.198 42.928 42.059 -0.549 0.000 1.268 110 L HN 0.533 nan 8.230 nan 0.000 0.407 111 Y N 4.195 124.507 120.300 0.020 0.000 2.402 111 Y HA 0.574 5.123 4.550 -0.000 0.000 0.332 111 Y C -0.230 175.724 175.900 0.089 0.000 0.960 111 Y CA -0.444 57.773 58.100 0.196 0.000 1.228 111 Y CB 1.195 39.836 38.460 0.303 0.000 1.120 111 Y HN 0.312 nan 8.280 nan 0.000 0.491 112 L N 2.993 124.262 121.223 0.077 0.000 2.346 112 L HA 0.662 5.002 4.340 -0.000 0.000 0.274 112 L C -0.251 176.426 176.870 -0.321 0.000 1.007 112 L CA -0.753 53.931 54.840 -0.260 0.000 0.818 112 L CB 2.225 43.943 42.059 -0.568 0.000 1.284 112 L HN 0.422 nan 8.230 nan 0.000 0.424 113 T N 0.950 115.279 114.554 -0.376 0.000 2.772 113 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 113 T C -0.553 173.825 174.700 -0.537 0.000 0.994 113 T CA -0.528 61.359 62.100 -0.355 0.000 0.951 113 T CB 0.273 69.047 68.868 -0.157 0.000 0.933 113 T HN 0.313 nan 8.240 nan 0.000 0.447 114 H N 3.788 122.706 119.070 -0.254 0.000 2.640 114 H HA 0.379 4.935 4.556 -0.000 0.000 0.297 114 H C -0.027 175.144 175.328 -0.261 0.000 1.073 114 H CA -0.418 55.486 56.048 -0.239 0.000 1.305 114 H CB 0.707 30.337 29.762 -0.219 0.000 1.404 114 H HN 0.494 nan 8.280 nan 0.000 0.459 115 I N 3.152 123.583 120.570 -0.231 0.000 2.331 115 I HA 0.017 4.187 4.170 -0.000 0.000 0.292 115 I C 0.281 176.280 176.117 -0.198 0.000 0.998 115 I CA -0.592 60.513 61.300 -0.325 0.000 1.267 115 I CB 1.140 38.673 38.000 -0.778 0.000 1.386 115 I HN 0.355 nan 8.210 nan 0.000 0.476 116 D N 7.508 127.853 120.400 -0.091 0.000 2.600 116 D HA 0.357 4.997 4.640 -0.000 0.000 0.226 116 D C -0.116 176.202 176.300 0.029 0.000 1.119 116 D CA 0.302 54.297 54.000 -0.008 0.000 1.051 116 D CB 0.535 41.358 40.800 0.038 0.000 1.106 116 D HN 0.577 nan 8.370 nan 0.000 0.491 117 A N 1.806 124.599 122.820 -0.044 0.000 2.437 117 A HA 0.316 4.636 4.320 -0.000 0.000 0.293 117 A C -0.236 177.379 177.584 0.051 0.000 1.038 117 A CA -0.785 51.248 52.037 -0.008 0.000 0.708 117 A CB 1.546 20.397 19.000 -0.249 0.000 1.251 117 A HN 0.127 nan 8.150 nan 0.000 0.409 118 E N 1.834 122.088 120.200 0.090 0.000 2.001 118 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 118 E C -0.807 175.853 176.600 0.101 0.000 1.045 118 E CA -0.176 56.276 56.400 0.087 0.000 0.833 118 E CB 1.380 31.125 29.700 0.076 0.000 1.077 118 E HN 0.396 nan 8.360 nan 0.000 0.397 119 V N 3.099 123.078 119.914 0.109 0.000 2.667 119 V HA 0.159 4.278 4.120 -0.000 0.000 0.308 119 V C 0.046 176.178 176.094 0.063 0.000 1.048 119 V CA -0.881 61.478 62.300 0.097 0.000 0.928 119 V CB 2.029 33.942 31.823 0.150 0.000 1.004 119 V HN 0.581 nan 8.190 nan 0.000 0.444 120 E N 2.434 122.655 120.200 0.035 0.000 2.105 120 E HA 0.550 4.899 4.350 -0.000 0.000 0.285 120 E C 0.121 176.720 176.600 -0.001 0.000 1.055 120 E CA -0.079 56.337 56.400 0.026 0.000 0.843 120 E CB 1.326 31.037 29.700 0.020 0.000 1.067 120 E HN 0.858 nan 8.360 nan 0.000 0.398 121 G N 1.962 110.757 108.800 -0.008 0.000 2.659 121 G HA2 0.269 4.229 3.960 -0.000 0.000 0.296 121 G HA3 0.269 4.229 3.960 -0.000 0.000 0.296 121 G C -0.408 174.452 174.900 -0.067 0.000 1.369 121 G CA -0.740 44.321 45.100 -0.066 0.000 0.937 121 G HN 0.513 nan 8.290 nan 0.000 0.485 122 D N -1.132 119.234 120.400 -0.058 0.000 2.433 122 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 122 D C 0.450 176.763 176.300 0.021 0.000 1.114 122 D CA -0.012 54.003 54.000 0.025 0.000 0.837 122 D CB 0.665 41.486 40.800 0.036 0.000 0.984 122 D HN 0.199 nan 8.370 nan 0.000 0.505 123 T N 0.520 114.999 114.554 -0.126 0.000 2.812 123 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 123 T C -0.844 173.737 174.700 -0.197 0.000 0.990 123 T CA -0.611 61.462 62.100 -0.045 0.000 0.960 123 T CB 1.498 70.366 68.868 0.001 0.000 0.948 123 T HN 0.109 nan 8.240 nan 0.000 0.438 124 H N 1.228 120.378 119.070 0.133 0.000 2.679 124 H HA 0.391 4.947 4.556 -0.000 0.000 0.367 124 H C -0.786 174.674 175.328 0.221 0.000 1.162 124 H CA -0.750 55.401 56.048 0.173 0.000 1.181 124 H CB 1.905 31.748 29.762 0.136 0.000 1.693 124 H HN 0.499 nan 8.280 nan 0.000 0.538 125 F N 2.922 123.002 119.950 0.217 0.000 2.471 125 F HA 0.205 4.732 4.527 -0.000 0.000 0.353 125 F C -2.049 173.856 175.800 0.174 0.000 1.113 125 F CA -1.817 56.265 58.000 0.137 0.000 1.262 125 F CB 0.602 39.616 39.000 0.024 0.000 1.146 125 F HN 0.288 nan 8.300 nan 0.000 0.578 126 P HA -0.082 nan 4.420 nan 0.000 0.267 126 P C -0.995 176.343 177.300 0.063 0.000 1.201 126 P CA 0.173 63.160 63.100 -0.188 0.000 0.775 126 P CB 0.428 31.930 31.700 -0.331 0.000 0.854 127 D N 1.320 121.782 120.400 0.104 0.000 2.350 127 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 127 D C -0.776 175.655 176.300 0.219 0.000 1.119 127 D CA 0.237 54.317 54.000 0.133 0.000 0.886 127 D CB 0.236 41.062 40.800 0.043 0.000 1.195 127 D HN 0.247 nan 8.370 nan 0.000 0.437 128 Y N -0.142 120.228 120.300 0.117 0.000 2.326 128 Y HA 0.362 4.912 4.550 -0.000 0.000 0.329 128 Y C -0.024 176.009 175.900 0.221 0.000 0.973 128 Y CA -1.324 56.881 58.100 0.174 0.000 1.162 128 Y CB 0.391 38.864 38.460 0.021 0.000 1.147 128 Y HN 0.196 nan 8.280 nan 0.000 0.456 129 E N 6.345 126.714 120.200 0.281 0.000 2.463 129 E HA 0.049 4.398 4.350 -0.000 0.000 0.248 129 E C -1.674 175.099 176.600 0.287 0.000 1.106 129 E CA -1.379 55.130 56.400 0.181 0.000 0.946 129 E CB 0.720 30.512 29.700 0.155 0.000 0.971 129 E HN 0.540 nan 8.360 nan 0.000 0.478 130 P HA -0.242 nan 4.420 nan 0.000 0.218 130 P C 0.468 177.904 177.300 0.227 0.000 1.150 130 P CA 1.465 64.682 63.100 0.195 0.000 0.841 130 P CB 0.110 31.840 31.700 0.049 0.000 0.784 131 D N -2.227 118.266 120.400 0.154 0.000 2.349 131 D HA -0.068 4.572 4.640 -0.000 0.000 0.215 131 D C 0.801 177.150 176.300 0.083 0.000 1.016 131 D CA 0.461 54.526 54.000 0.107 0.000 0.870 131 D CB -0.453 40.383 40.800 0.060 0.000 0.917 131 D HN 0.101 nan 8.370 nan 0.000 0.524 132 D N -0.461 120.007 120.400 0.113 0.000 2.349 132 D HA 0.081 4.721 4.640 -0.000 0.000 0.215 132 D C -0.610 175.501 176.300 -0.315 0.000 1.016 132 D CA 0.336 54.290 54.000 -0.078 0.000 0.870 132 D CB 0.186 40.961 40.800 -0.041 0.000 0.917 132 D HN 0.252 nan 8.370 nan 0.000 0.524 133 W N 0.636 122.007 121.300 0.119 0.000 2.844 133 W HA 0.393 5.053 4.660 -0.000 0.000 0.340 133 W C -0.196 176.383 176.519 0.100 0.000 1.093 133 W CA -0.981 56.437 57.345 0.121 0.000 1.212 133 W CB 1.261 30.832 29.460 0.185 0.000 1.422 133 W HN -0.380 nan 8.180 nan 0.000 0.515 134 E N 1.347 121.731 120.200 0.308 0.000 2.158 134 E HA 0.365 4.715 4.350 -0.000 0.000 0.271 134 E C -0.755 175.972 176.600 0.212 0.000 0.911 134 E CA -0.486 56.035 56.400 0.203 0.000 0.767 134 E CB 1.540 31.313 29.700 0.121 0.000 1.120 134 E HN 0.232 nan 8.360 nan 0.000 0.405 135 S N 3.722 119.528 115.700 0.177 0.000 2.405 135 S HA 0.097 4.567 4.470 -0.000 0.000 0.291 135 S C 0.775 175.460 174.600 0.142 0.000 1.137 135 S CA -0.515 57.780 58.200 0.159 0.000 1.061 135 S CB 0.345 63.626 63.200 0.135 0.000 1.001 135 S HN 0.504 nan 8.310 nan 0.000 0.507 136 V N 3.601 123.612 119.914 0.161 0.000 3.647 136 V HA 0.548 4.668 4.120 -0.000 0.000 0.279 136 V C -0.069 176.183 176.094 0.263 0.000 1.314 136 V CA -0.061 62.340 62.300 0.167 0.000 1.125 136 V CB -1.103 30.801 31.823 0.135 0.000 0.907 136 V HN 0.730 nan 8.190 nan 0.000 0.434 137 F N 0.855 120.848 119.950 0.072 0.000 2.690 137 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 137 F C -0.989 174.864 175.800 0.089 0.000 1.111 137 F CA 0.212 58.266 58.000 0.090 0.000 1.003 137 F CB 1.539 40.607 39.000 0.113 0.000 1.283 137 F HN 0.108 nan 8.300 nan 0.000 0.442 138 S N 3.761 119.044 115.700 -0.695 0.000 2.537 138 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 138 S C -1.677 172.496 174.600 -0.711 0.000 1.148 138 S CA -0.817 57.061 58.200 -0.537 0.000 0.868 138 S CB 2.104 65.202 63.200 -0.170 0.000 1.115 138 S HN 0.884 nan 8.310 nan 0.000 0.461 139 E N 1.111 120.982 120.200 -0.549 0.000 2.291 139 E HA 0.514 4.864 4.350 -0.000 0.000 0.276 139 E C -1.871 174.418 176.600 -0.518 0.000 0.896 139 E CA -0.610 55.564 56.400 -0.377 0.000 0.774 139 E CB 1.242 30.850 29.700 -0.153 0.000 1.227 139 E HN 0.601 nan 8.360 nan 0.000 0.413 140 F N 3.279 122.913 119.950 -0.525 0.000 2.420 140 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 140 F C 0.440 175.751 175.800 -0.814 0.000 1.113 140 F CA -0.414 57.254 58.000 -0.554 0.000 1.059 140 F CB 1.134 39.918 39.000 -0.360 0.000 1.128 140 F HN 0.340 nan 8.300 nan 0.000 0.475 141 H N 1.696 120.473 119.070 -0.489 0.000 2.717 141 H HA 0.266 4.822 4.556 -0.000 0.000 0.366 141 H C -0.983 174.025 175.328 -0.533 0.000 1.132 141 H CA -0.850 54.855 56.048 -0.571 0.000 1.180 141 H CB 2.064 31.243 29.762 -0.971 0.000 1.678 141 H HN 0.522 nan 8.280 nan 0.000 0.537 142 D N 0.634 120.944 120.400 -0.151 0.000 2.387 142 D HA 0.362 5.002 4.640 -0.000 0.000 0.251 142 D C 0.408 176.698 176.300 -0.017 0.000 1.141 142 D CA -0.458 53.491 54.000 -0.085 0.000 0.987 142 D CB 1.413 42.193 40.800 -0.034 0.000 1.116 142 D HN 0.601 nan 8.370 nan 0.000 0.491 143 A N 0.722 123.560 122.820 0.031 0.000 2.386 143 A HA 0.438 4.758 4.320 -0.000 0.000 0.248 143 A C -0.066 177.558 177.584 0.065 0.000 1.082 143 A CA -0.132 51.957 52.037 0.088 0.000 0.789 143 A CB 0.290 19.316 19.000 0.043 0.000 1.025 143 A HN 0.648 nan 8.150 nan 0.000 0.490 144 D N -1.328 119.119 120.400 0.079 0.000 2.812 144 D HA 0.507 5.147 4.640 -0.000 0.000 0.318 144 D C 0.649 176.976 176.300 0.045 0.000 1.234 144 D CA 0.053 54.087 54.000 0.057 0.000 0.989 144 D CB 0.528 41.369 40.800 0.069 0.000 1.442 144 D HN 0.505 nan 8.370 nan 0.000 0.537 145 A N -0.970 121.872 122.820 0.037 0.000 2.084 145 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 145 A C 1.778 179.381 177.584 0.032 0.000 1.161 145 A CA 1.994 54.048 52.037 0.029 0.000 0.653 145 A CB -0.683 18.332 19.000 0.026 0.000 0.802 145 A HN 0.471 nan 8.150 nan 0.000 0.457 146 Q N -1.211 118.615 119.800 0.043 0.000 2.402 146 Q HA 0.166 4.506 4.340 -0.000 0.000 0.231 146 Q C -0.460 175.570 176.000 0.049 0.000 0.888 146 Q CA 0.343 56.172 55.803 0.042 0.000 0.938 146 Q CB 0.418 29.180 28.738 0.041 0.000 1.086 146 Q HN 0.698 nan 8.270 nan 0.000 0.543 147 N N -0.533 118.208 118.700 0.068 0.000 2.408 147 N HA 0.129 4.869 4.740 -0.000 0.000 0.280 147 N C 0.107 175.673 175.510 0.093 0.000 1.002 147 N CA -0.073 53.026 53.050 0.082 0.000 0.907 147 N CB 1.719 40.280 38.487 0.123 0.000 1.161 147 N HN 0.027 nan 8.380 nan 0.000 0.488 148 S N 0.901 116.665 115.700 0.107 0.000 2.453 148 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 148 S C 0.240 174.753 174.600 -0.145 0.000 1.005 148 S CA 0.860 59.072 58.200 0.021 0.000 0.949 148 S CB -0.262 62.995 63.200 0.095 0.000 0.774 148 S HN 0.600 nan 8.310 nan 0.000 0.510 149 H N 0.829 119.953 119.070 0.089 0.000 2.894 149 H HA 0.644 5.200 4.556 -0.000 0.000 0.368 149 H C -0.351 175.069 175.328 0.153 0.000 1.181 149 H CA -0.338 55.759 56.048 0.081 0.000 1.146 149 H CB 1.691 31.469 29.762 0.028 0.000 1.839 149 H HN 0.256 nan 8.280 nan 0.000 0.557 150 S N 0.829 116.650 115.700 0.202 0.000 2.601 150 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 150 S C -0.908 173.728 174.600 0.060 0.000 1.305 150 S CA -0.530 57.702 58.200 0.053 0.000 1.022 150 S CB 0.431 63.620 63.200 -0.019 0.000 0.940 150 S HN 0.677 nan 8.310 nan 0.000 0.525 151 Y N -1.903 118.297 120.300 -0.168 0.000 2.713 151 Y HA 0.759 5.308 4.550 -0.000 0.000 0.335 151 Y C -0.898 174.725 175.900 -0.461 0.000 1.222 151 Y CA -0.986 56.919 58.100 -0.325 0.000 1.061 151 Y CB 0.669 38.865 38.460 -0.439 0.000 1.314 151 Y HN 0.962 nan 8.280 nan 0.000 0.453 152 S N 0.488 115.858 115.700 -0.549 0.000 2.564 152 S HA 0.822 5.292 4.470 -0.000 0.000 0.274 152 S C -1.831 172.369 174.600 -0.667 0.000 1.124 152 S CA -0.694 57.016 58.200 -0.815 0.000 0.869 152 S CB 1.592 64.016 63.200 -1.293 0.000 1.105 152 S HN 0.502 nan 8.310 nan 0.000 0.472 153 F N 1.155 120.858 119.950 -0.412 0.000 2.421 153 F HA 0.721 5.248 4.527 -0.000 0.000 0.337 153 F C 0.606 176.254 175.800 -0.253 0.000 1.105 153 F CA -0.670 57.019 58.000 -0.517 0.000 1.049 153 F CB 1.598 40.020 39.000 -0.965 0.000 1.139 153 F HN 0.837 nan 8.300 nan 0.000 0.479 154 E N 3.214 123.478 120.200 0.106 0.000 2.308 154 E HA 0.591 4.941 4.350 -0.000 0.000 0.275 154 E C -1.698 175.054 176.600 0.253 0.000 0.890 154 E CA -0.541 55.981 56.400 0.203 0.000 0.754 154 E CB 1.985 31.796 29.700 0.186 0.000 1.207 154 E HN 0.591 nan 8.360 nan 0.000 0.426 155 I N 4.717 125.461 120.570 0.290 0.000 2.406 155 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 155 I C -1.007 175.142 176.117 0.053 0.000 0.999 155 I CA -0.833 60.489 61.300 0.037 0.000 1.124 155 I CB 1.266 39.210 38.000 -0.093 0.000 1.289 155 I HN 0.352 nan 8.210 nan 0.000 0.441 156 L N 6.361 127.582 121.223 -0.004 0.000 2.365 156 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 156 L C -0.269 176.768 176.870 0.279 0.000 1.000 156 L CA -0.398 54.530 54.840 0.148 0.000 0.819 156 L CB 1.693 43.827 42.059 0.126 0.000 1.284 156 L HN 0.489 nan 8.230 nan 0.000 0.418 157 E N 1.812 122.210 120.200 0.329 0.000 2.191 157 E HA 0.429 4.779 4.350 -0.000 0.000 0.274 157 E C -0.737 175.993 176.600 0.216 0.000 0.948 157 E CA -1.075 55.496 56.400 0.285 0.000 0.802 157 E CB 2.173 31.946 29.700 0.122 0.000 1.137 157 E HN 0.367 nan 8.360 nan 0.000 0.397 158 R N 2.401 122.849 120.500 -0.088 0.000 2.570 158 R HA 0.032 4.372 4.340 -0.000 0.000 0.277 158 R C -0.220 175.877 176.300 -0.340 0.000 1.039 158 R CA 0.198 55.898 56.100 -0.666 0.000 1.065 158 R CB 0.225 30.094 30.300 -0.719 0.000 0.964 158 R HN 0.488 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.266 120.500 -0.389 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 55.982 56.100 -0.197 0.000 0.921 159 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535