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 2eig_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSFNYTRFKD DGSLIFQGDA KIWTDGRLAM PTDPLVNRTT SHALYATPVP DATA SEQUENCE IWDSATGNVA SFITSFSFIV SNVQRYPPTD GVVFFLAPWG TEIPPNSQGG DATA SEQUENCE YLGITDSSNS QNQFVAVEFD SHPNVWDPKS LRSSHIGIDV NSIMSLKAVN DATA SEQUENCE WNRVSGSLEK ATIIYDSDTK ILTVVMTHQN GQITTISQEI DLKTVLPEKV DATA SEQUENCE SVGFSATTWN PERERHDIYS WSFTSTLKEP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.130 176.094 0.059 0.000 1.182 1 V CA 0.000 62.380 62.300 0.133 0.000 1.235 1 V CB 0.000 31.949 31.823 0.210 0.000 1.184 2 S N 4.574 120.283 115.700 0.014 0.000 2.614 2 S HA 0.966 5.475 4.470 0.065 0.000 0.288 2 S C -1.203 173.347 174.600 -0.083 0.000 1.137 2 S CA -0.431 57.700 58.200 -0.115 0.000 0.992 2 S CB 1.081 64.236 63.200 -0.075 0.000 1.026 2 S HN 1.306 nan 8.310 nan 0.000 0.486 3 F N 1.917 121.746 119.950 -0.201 0.000 2.711 3 F HA 0.811 5.377 4.527 0.064 0.000 0.313 3 F C -0.982 174.648 175.800 -0.284 0.000 1.141 3 F CA -1.035 56.780 58.000 -0.309 0.000 0.941 3 F CB 1.291 40.015 39.000 -0.461 0.000 1.349 3 F HN 0.491 nan 8.300 nan 0.000 0.464 4 N N 0.808 119.449 118.700 -0.099 0.000 2.812 4 N HA 0.226 5.005 4.740 0.065 0.000 0.262 4 N C -2.512 172.906 175.510 -0.154 0.000 1.241 4 N CA -0.588 52.421 53.050 -0.070 0.000 0.854 4 N CB 0.520 38.963 38.487 -0.072 0.000 1.506 4 N HN 0.692 nan 8.380 nan 0.000 0.576 5 Y N 1.616 121.968 120.300 0.087 0.000 2.404 5 Y HA 0.209 4.803 4.550 0.073 0.000 0.344 5 Y C 1.960 177.788 175.900 -0.121 0.000 0.970 5 Y CA -0.375 57.670 58.100 -0.092 0.000 1.180 5 Y CB 1.361 39.602 38.460 -0.364 0.000 1.138 5 Y HN 0.536 nan 8.280 nan 0.000 0.510 6 T N 0.165 114.740 114.554 0.036 0.000 3.014 6 T HA 0.093 4.481 4.350 0.065 0.000 0.263 6 T C 0.587 175.312 174.700 0.041 0.000 1.078 6 T CA 0.317 62.450 62.100 0.055 0.000 1.135 6 T CB 0.053 68.950 68.868 0.049 0.000 0.895 6 T HN 0.661 nan 8.240 nan 0.000 0.480 7 R N -0.672 119.823 120.500 -0.010 0.000 2.766 7 R HA 0.619 4.998 4.340 0.065 0.000 0.270 7 R C -1.803 174.443 176.300 -0.090 0.000 1.035 7 R CA -1.090 55.000 56.100 -0.016 0.000 0.911 7 R CB 0.552 30.940 30.300 0.147 0.000 1.243 7 R HN 0.076 nan 8.270 nan 0.000 0.460 8 F N 1.270 121.409 119.950 0.315 0.000 2.415 8 F HA 0.462 5.037 4.527 0.081 0.000 0.348 8 F C 0.111 176.071 175.800 0.267 0.000 1.119 8 F CA -0.600 57.587 58.000 0.311 0.000 1.069 8 F CB 1.643 40.785 39.000 0.237 0.000 1.124 8 F HN 0.209 nan 8.300 nan 0.000 0.472 9 K N 1.231 121.895 120.400 0.440 0.000 2.203 9 K HA 0.258 4.617 4.320 0.065 0.000 0.251 9 K C -0.974 175.817 176.600 0.318 0.000 0.944 9 K CA -1.050 55.422 56.287 0.309 0.000 0.829 9 K CB 1.728 34.369 32.500 0.235 0.000 1.125 9 K HN 0.342 nan 8.250 nan 0.000 0.430 10 D N 2.931 123.462 120.400 0.218 0.000 2.662 10 D HA -0.025 4.654 4.640 0.065 0.000 0.228 10 D C -0.454 175.956 176.300 0.184 0.000 1.093 10 D CA 0.110 54.219 54.000 0.181 0.000 1.075 10 D CB -0.265 40.582 40.800 0.079 0.000 1.122 10 D HN 0.533 nan 8.370 nan 0.000 0.475 11 D N -0.128 120.413 120.400 0.235 0.000 2.535 11 D HA 0.175 4.854 4.640 0.065 0.000 0.229 11 D C 1.440 177.836 176.300 0.158 0.000 1.238 11 D CA -0.035 54.073 54.000 0.180 0.000 0.824 11 D CB -0.136 40.775 40.800 0.185 0.000 1.045 11 D HN 0.229 nan 8.370 nan 0.000 0.500 12 G N 0.814 109.719 108.800 0.176 0.000 2.196 12 G HA2 -0.406 3.593 3.960 0.065 0.000 0.268 12 G HA3 -0.406 3.593 3.960 0.065 0.000 0.268 12 G C 1.282 176.226 174.900 0.072 0.000 0.975 12 G CA 1.110 46.284 45.100 0.122 0.000 0.648 12 G HN 0.756 nan 8.290 nan 0.000 0.538 13 S N -0.978 114.794 115.700 0.119 0.000 2.436 13 S HA 0.434 4.943 4.470 0.065 0.000 0.228 13 S C 1.100 175.670 174.600 -0.051 0.000 1.014 13 S CA 0.812 59.052 58.200 0.066 0.000 0.950 13 S CB 0.158 63.521 63.200 0.271 0.000 0.784 13 S HN 0.597 nan 8.310 nan 0.000 0.504 14 L N 0.691 121.894 121.223 -0.034 0.000 2.313 14 L HA 0.627 5.005 4.340 0.065 0.000 0.268 14 L C -0.606 176.048 176.870 -0.360 0.000 1.010 14 L CA -1.113 53.562 54.840 -0.274 0.000 0.814 14 L CB 1.674 43.423 42.059 -0.518 0.000 1.304 14 L HN 0.112 nan 8.230 nan 0.000 0.441 15 I N 0.978 121.294 120.570 -0.422 0.000 2.354 15 I HA 0.338 4.547 4.170 0.065 0.000 0.292 15 I C -1.037 174.801 176.117 -0.465 0.000 0.989 15 I CA -0.190 60.936 61.300 -0.290 0.000 1.188 15 I CB 1.238 39.144 38.000 -0.156 0.000 1.342 15 I HN 0.255 nan 8.210 nan 0.000 0.457 16 F N 4.526 124.475 119.950 -0.001 0.000 2.436 16 F HA 0.536 5.093 4.527 0.051 0.000 0.340 16 F C 0.165 175.962 175.800 -0.006 0.000 1.113 16 F CA -0.538 57.461 58.000 -0.001 0.000 1.022 16 F CB 1.360 40.356 39.000 -0.006 0.000 1.128 16 F HN 0.348 nan 8.300 nan 0.000 0.466 17 Q N 1.455 121.353 119.800 0.162 0.000 2.397 17 Q HA 0.611 4.990 4.340 0.065 0.000 0.275 17 Q C 0.418 176.442 176.000 0.040 0.000 1.090 17 Q CA -0.684 55.155 55.803 0.060 0.000 0.809 17 Q CB 2.641 31.373 28.738 -0.011 0.000 1.362 17 Q HN 0.896 nan 8.270 nan 0.000 0.431 18 G N 2.278 111.073 108.800 -0.009 0.000 2.583 18 G HA2 -0.326 3.673 3.960 0.065 0.000 0.292 18 G HA3 -0.326 3.673 3.960 0.065 0.000 0.292 18 G C 0.008 174.913 174.900 0.008 0.000 1.203 18 G CA 0.439 45.526 45.100 -0.021 0.000 0.987 18 G HN 0.784 nan 8.290 nan 0.000 0.554 19 D N 2.272 122.675 120.400 0.004 0.000 2.319 19 D HA 0.394 5.073 4.640 0.065 0.000 0.230 19 D C 1.257 177.564 176.300 0.011 0.000 1.094 19 D CA 0.861 54.861 54.000 0.001 0.000 0.856 19 D CB -0.058 40.735 40.800 -0.012 0.000 0.915 19 D HN 0.771 nan 8.370 nan 0.000 0.517 20 A N 1.255 124.109 122.820 0.057 0.000 2.363 20 A HA 0.392 4.751 4.320 0.065 0.000 0.270 20 A C 0.379 177.994 177.584 0.052 0.000 1.121 20 A CA 0.041 52.135 52.037 0.096 0.000 0.800 20 A CB 0.787 19.911 19.000 0.207 0.000 1.052 20 A HN -0.137 nan 8.150 nan 0.000 0.493 21 K N 2.141 122.511 120.400 -0.051 0.000 2.546 21 K HA 0.315 4.674 4.320 0.065 0.000 0.264 21 K C -1.156 175.334 176.600 -0.184 0.000 0.937 21 K CA -0.780 55.358 56.287 -0.247 0.000 0.833 21 K CB 1.360 33.797 32.500 -0.106 0.000 1.378 21 K HN 0.521 nan 8.250 nan 0.000 0.432 22 I N 2.308 122.702 120.570 -0.294 0.000 2.618 22 I HA 0.081 4.290 4.170 0.065 0.000 0.284 22 I C 0.710 176.904 176.117 0.127 0.000 1.146 22 I CA -0.054 61.238 61.300 -0.014 0.000 1.425 22 I CB -0.339 37.670 38.000 0.015 0.000 1.383 22 I HN 0.561 nan 8.210 nan 0.000 0.562 23 W N 7.061 128.361 121.300 0.001 0.000 3.307 23 W HA 0.373 5.092 4.660 0.098 0.000 0.325 23 W C -0.615 175.940 176.519 0.060 0.000 1.255 23 W CA -0.646 56.709 57.345 0.018 0.000 1.006 23 W CB 0.265 29.733 29.460 0.013 0.000 1.608 23 W HN 0.452 nan 8.180 nan 0.000 0.620 24 T N 3.721 117.927 114.554 -0.579 0.000 2.903 24 T HA -0.063 4.325 4.350 0.065 0.000 0.299 24 T C -0.295 174.363 174.700 -0.070 0.000 1.041 24 T CA 1.316 63.133 62.100 -0.472 0.000 1.138 24 T CB -0.226 68.155 68.868 -0.811 0.000 1.040 24 T HN 0.399 nan 8.240 nan 0.000 0.524 25 D N 0.983 121.376 120.400 -0.011 0.000 2.835 25 D HA -0.146 4.533 4.640 0.065 0.000 0.230 25 D C 1.107 177.513 176.300 0.177 0.000 1.130 25 D CA 1.723 55.768 54.000 0.075 0.000 0.738 25 D CB -1.612 39.237 40.800 0.082 0.000 1.090 25 D HN 1.318 nan 8.370 nan 0.000 0.433 26 G N 0.457 109.375 108.800 0.198 0.000 2.249 26 G HA2 -0.374 3.625 3.960 0.065 0.000 0.273 26 G HA3 -0.374 3.625 3.960 0.065 0.000 0.273 26 G C 0.325 175.497 174.900 0.453 0.000 1.036 26 G CA 0.799 46.072 45.100 0.289 0.000 0.824 26 G HN 0.805 nan 8.290 nan 0.000 0.504 27 R N -1.009 119.774 120.500 0.472 0.000 2.598 27 R HA 0.749 5.128 4.340 0.065 0.000 0.279 27 R C -0.407 176.081 176.300 0.313 0.000 0.984 27 R CA -1.200 55.225 56.100 0.541 0.000 0.999 27 R CB 1.293 31.975 30.300 0.637 0.000 1.114 27 R HN 0.458 nan 8.270 nan 0.000 0.493 28 L N 2.418 123.646 121.223 0.008 0.000 2.268 28 L HA 0.457 4.836 4.340 0.065 0.000 0.289 28 L C -0.906 175.816 176.870 -0.247 0.000 1.064 28 L CA -0.192 54.461 54.840 -0.313 0.000 0.824 28 L CB 0.819 42.268 42.059 -1.016 0.000 1.202 28 L HN 0.833 nan 8.230 nan 0.000 0.433 29 A N 6.813 129.538 122.820 -0.159 0.000 2.276 29 A HA 0.792 5.151 4.320 0.065 0.000 0.316 29 A C -0.377 177.103 177.584 -0.174 0.000 1.229 29 A CA -0.479 51.406 52.037 -0.252 0.000 0.851 29 A CB 0.447 19.213 19.000 -0.390 0.000 1.165 29 A HN 0.776 nan 8.150 nan 0.000 0.513 30 M N 5.350 124.858 119.600 -0.153 0.000 1.988 30 M HA 0.261 4.780 4.480 0.065 0.000 0.243 30 M C -2.850 173.501 176.300 0.085 0.000 0.897 30 M CA -1.185 54.083 55.300 -0.053 0.000 0.935 30 M CB 2.376 34.918 32.600 -0.097 0.000 1.956 30 M HN 0.474 nan 8.290 nan 0.000 0.389 31 P HA 0.255 nan 4.420 nan 0.000 0.285 31 P C 0.459 177.665 177.300 -0.156 0.000 1.285 31 P CA -0.281 62.783 63.100 -0.060 0.000 0.854 31 P CB 1.444 33.120 31.700 -0.039 0.000 1.180 32 T N -1.097 113.391 114.554 -0.110 0.000 2.720 32 T HA -0.143 4.245 4.350 0.065 0.000 0.268 32 T C 0.214 174.839 174.700 -0.126 0.000 1.037 32 T CA 1.683 63.720 62.100 -0.106 0.000 1.144 32 T CB -0.821 68.059 68.868 0.019 0.000 0.864 32 T HN 0.455 nan 8.240 nan 0.000 0.444 33 D N -0.067 120.289 120.400 -0.073 0.000 2.421 33 D HA 0.366 5.045 4.640 0.065 0.000 0.254 33 D C -2.177 174.083 176.300 -0.067 0.000 1.238 33 D CA -2.272 51.699 54.000 -0.049 0.000 0.919 33 D CB 1.881 42.694 40.800 0.021 0.000 1.152 33 D HN 0.038 nan 8.370 nan 0.000 0.552 34 P HA 0.015 nan 4.420 nan 0.000 0.225 34 P C 1.655 178.906 177.300 -0.081 0.000 1.156 34 P CA 0.387 63.432 63.100 -0.091 0.000 0.787 34 P CB 0.344 31.978 31.700 -0.110 0.000 0.802 35 L N -1.122 120.081 121.223 -0.033 0.000 2.187 35 L HA -0.131 4.247 4.340 0.065 0.000 0.213 35 L C 2.403 179.245 176.870 -0.047 0.000 1.100 35 L CA 0.857 55.693 54.840 -0.007 0.000 0.765 35 L CB -1.168 40.916 42.059 0.043 0.000 0.904 35 L HN -0.137 nan 8.230 nan 0.000 0.437 36 V N 0.586 120.468 119.914 -0.053 0.000 2.370 36 V HA -0.334 3.825 4.120 0.065 0.000 0.252 36 V C 1.218 177.249 176.094 -0.105 0.000 1.068 36 V CA 2.273 64.535 62.300 -0.063 0.000 1.061 36 V CB -0.845 30.948 31.823 -0.051 0.000 0.656 36 V HN 0.998 nan 8.190 nan 0.000 0.455 37 N N -1.901 116.710 118.700 -0.150 0.000 1.540 37 N HA -0.180 4.599 4.740 0.065 0.000 0.234 37 N C -0.250 175.149 175.510 -0.185 0.000 0.906 37 N CA -0.010 52.913 53.050 -0.212 0.000 1.315 37 N CB -0.745 37.611 38.487 -0.220 0.000 1.824 37 N HN 0.166 nan 8.380 nan 0.000 0.363 38 R N 0.960 121.335 120.500 -0.208 0.000 2.449 38 R HA 0.351 4.730 4.340 0.065 0.000 0.296 38 R C -0.498 175.771 176.300 -0.052 0.000 1.047 38 R CA 0.729 56.751 56.100 -0.130 0.000 1.018 38 R CB 0.537 30.722 30.300 -0.193 0.000 0.962 38 R HN 0.584 nan 8.270 nan 0.000 0.428 39 T N -1.042 113.515 114.554 0.005 0.000 2.907 39 T HA 0.527 4.916 4.350 0.065 0.000 0.292 39 T C -0.273 174.446 174.700 0.032 0.000 1.043 39 T CA -0.839 61.264 62.100 0.005 0.000 1.003 39 T CB 2.287 71.153 68.868 -0.003 0.000 1.084 39 T HN 0.351 nan 8.240 nan 0.000 0.483 40 T N 1.794 116.351 114.554 0.005 0.000 2.886 40 T HA 0.702 5.091 4.350 0.065 0.000 0.292 40 T C -0.887 173.806 174.700 -0.013 0.000 1.012 40 T CA -0.740 61.356 62.100 -0.008 0.000 0.982 40 T CB 1.689 70.528 68.868 -0.048 0.000 1.018 40 T HN 0.733 nan 8.240 nan 0.000 0.451 41 S N 1.780 117.496 115.700 0.027 0.000 2.571 41 S HA 0.499 5.008 4.470 0.065 0.000 0.284 41 S C -1.262 173.464 174.600 0.210 0.000 1.128 41 S CA -0.772 57.469 58.200 0.068 0.000 0.970 41 S CB 1.100 64.322 63.200 0.036 0.000 1.039 41 S HN 0.699 nan 8.310 nan 0.000 0.485 42 H N 0.791 119.853 119.070 -0.014 0.000 2.538 42 H HA 0.686 5.270 4.556 0.047 0.000 0.353 42 H C -0.635 174.681 175.328 -0.019 0.000 1.109 42 H CA -0.909 55.144 56.048 0.008 0.000 1.192 42 H CB 1.807 31.578 29.762 0.014 0.000 1.555 42 H HN 0.712 nan 8.280 nan 0.000 0.518 43 A N 5.010 127.832 122.820 0.002 0.000 2.457 43 A HA 0.446 4.805 4.320 0.065 0.000 0.283 43 A C -1.110 176.362 177.584 -0.188 0.000 1.166 43 A CA -0.558 51.377 52.037 -0.171 0.000 0.740 43 A CB 0.507 19.407 19.000 -0.166 0.000 1.181 43 A HN 0.525 nan 8.150 nan 0.000 0.446 44 L N 1.817 122.905 121.223 -0.225 0.000 2.334 44 L HA 0.428 4.807 4.340 0.065 0.000 0.273 44 L C -0.201 176.662 176.870 -0.011 0.000 1.013 44 L CA -1.119 53.636 54.840 -0.142 0.000 0.816 44 L CB 1.490 43.443 42.059 -0.177 0.000 1.278 44 L HN 0.760 nan 8.230 nan 0.000 0.431 45 Y N 1.525 121.827 120.300 0.003 0.000 2.712 45 Y HA -0.003 4.585 4.550 0.062 0.000 0.333 45 Y C 0.966 176.843 175.900 -0.038 0.000 1.225 45 Y CA 0.089 58.099 58.100 -0.150 0.000 1.499 45 Y CB 1.166 39.409 38.460 -0.362 0.000 1.288 45 Y HN 0.669 nan 8.280 nan 0.000 0.575 46 A N 4.267 126.713 122.820 -0.623 0.000 2.259 46 A HA 0.156 4.515 4.320 0.065 0.000 0.208 46 A C 0.486 177.864 177.584 -0.345 0.000 1.201 46 A CA 0.568 52.425 52.037 -0.300 0.000 0.824 46 A CB -0.596 18.261 19.000 -0.237 0.000 0.838 46 A HN 0.652 nan 8.150 nan 0.000 0.485 47 T N 1.427 115.510 114.554 -0.786 0.000 2.841 47 T HA 0.508 4.896 4.350 0.065 0.000 0.283 47 T C -2.999 171.198 174.700 -0.838 0.000 1.000 47 T CA -1.370 60.310 62.100 -0.700 0.000 0.977 47 T CB 1.786 70.358 68.868 -0.494 0.000 0.979 47 T HN -0.075 nan 8.240 nan 0.000 0.446 48 P HA 0.185 nan 4.420 nan 0.000 0.267 48 P C -0.886 176.137 177.300 -0.462 0.000 1.200 48 P CA -0.357 61.993 63.100 -1.249 0.000 0.772 48 P CB 0.392 31.331 31.700 -1.268 0.000 0.855 49 V N 5.430 125.201 119.914 -0.239 0.000 2.370 49 V HA 0.321 4.480 4.120 0.065 0.000 0.279 49 V C -2.082 173.961 176.094 -0.087 0.000 1.029 49 V CA -1.984 60.264 62.300 -0.085 0.000 0.870 49 V CB 1.262 33.062 31.823 -0.039 0.000 0.984 49 V HN 0.525 nan 8.190 nan 0.000 0.451 50 P HA 0.338 nan 4.420 nan 0.000 0.287 50 P C 0.377 177.674 177.300 -0.005 0.000 1.294 50 P CA -0.115 62.928 63.100 -0.094 0.000 0.776 50 P CB 0.754 32.400 31.700 -0.090 0.000 0.889 51 I N 0.175 120.729 120.570 -0.027 0.000 4.139 51 I HA 0.441 4.650 4.170 0.065 0.000 0.335 51 I C 0.076 176.363 176.117 0.284 0.000 1.327 51 I CA -0.261 61.125 61.300 0.144 0.000 1.112 51 I CB 0.100 38.210 38.000 0.184 0.000 1.058 51 I HN 0.223 nan 8.210 nan 0.000 0.396 52 W N 0.794 122.135 121.300 0.068 0.000 3.146 52 W HA 0.581 5.279 4.660 0.064 0.000 0.319 52 W C -2.394 174.152 176.519 0.044 0.000 1.258 52 W CA -1.043 56.339 57.345 0.062 0.000 1.189 52 W CB 0.724 30.221 29.460 0.061 0.000 1.412 52 W HN -0.118 nan 8.180 nan 0.000 0.567 53 D N 0.647 121.299 120.400 0.419 0.000 2.391 53 D HA 0.346 5.024 4.640 0.065 0.000 0.245 53 D C 1.187 177.724 176.300 0.394 0.000 1.069 53 D CA -0.196 53.944 54.000 0.233 0.000 0.831 53 D CB 2.360 43.248 40.800 0.146 0.000 1.204 53 D HN 0.353 nan 8.370 nan 0.000 0.503 54 S N 2.865 118.749 115.700 0.305 0.000 2.368 54 S HA -0.219 4.290 4.470 0.065 0.000 0.225 54 S C 2.083 176.808 174.600 0.209 0.000 1.030 54 S CA 0.865 59.286 58.200 0.369 0.000 0.999 54 S CB -0.506 62.844 63.200 0.249 0.000 0.844 54 S HN 0.525 nan 8.310 nan 0.000 0.459 55 A N 2.269 125.170 122.820 0.134 0.000 1.877 55 A HA -0.054 4.305 4.320 0.065 0.000 0.216 55 A C 2.569 180.202 177.584 0.083 0.000 1.186 55 A CA 2.269 54.359 52.037 0.088 0.000 0.620 55 A CB -1.506 17.530 19.000 0.061 0.000 0.822 55 A HN 0.763 nan 8.150 nan 0.000 0.443 56 T N -4.683 109.928 114.554 0.094 0.000 3.057 56 T HA 0.389 4.778 4.350 0.065 0.000 0.254 56 T C 1.519 176.265 174.700 0.077 0.000 1.094 56 T CA 1.120 63.266 62.100 0.075 0.000 1.088 56 T CB 0.051 68.961 68.868 0.071 0.000 0.934 56 T HN 1.729 nan 8.240 nan 0.000 0.497 57 G N 1.757 110.624 108.800 0.112 0.000 2.168 57 G HA2 -0.297 3.702 3.960 0.065 0.000 0.263 57 G HA3 -0.297 3.702 3.960 0.065 0.000 0.263 57 G C -0.077 174.878 174.900 0.092 0.000 0.977 57 G CA 0.097 45.241 45.100 0.074 0.000 0.659 57 G HN 0.696 nan 8.290 nan 0.000 0.533 58 N N -0.466 118.315 118.700 0.134 0.000 2.454 58 N HA 0.385 5.164 4.740 0.065 0.000 0.254 58 N C 0.051 175.691 175.510 0.216 0.000 1.228 58 N CA 0.144 53.277 53.050 0.138 0.000 0.900 58 N CB 1.110 39.667 38.487 0.118 0.000 1.089 58 N HN 0.126 nan 8.380 nan 0.000 0.449 59 V N 1.314 121.348 119.914 0.199 0.000 2.628 59 V HA 0.538 4.697 4.120 0.065 0.000 0.306 59 V C 0.263 176.513 176.094 0.259 0.000 1.045 59 V CA -1.019 61.448 62.300 0.278 0.000 0.905 59 V CB 1.561 33.540 31.823 0.261 0.000 0.997 59 V HN 0.771 nan 8.190 nan 0.000 0.436 60 A N 3.152 126.147 122.820 0.293 0.000 2.445 60 A HA 0.542 4.901 4.320 0.065 0.000 0.242 60 A C 0.493 178.277 177.584 0.333 0.000 1.075 60 A CA 0.093 52.294 52.037 0.274 0.000 0.777 60 A CB 0.139 19.309 19.000 0.285 0.000 1.013 60 A HN 0.785 nan 8.150 nan 0.000 0.493 61 S N 0.116 115.947 115.700 0.219 0.000 2.608 61 S HA 0.792 5.300 4.470 0.065 0.000 0.291 61 S C -0.587 174.119 174.600 0.176 0.000 1.146 61 S CA -0.228 58.064 58.200 0.153 0.000 1.043 61 S CB 0.738 63.941 63.200 0.005 0.000 1.037 61 S HN 0.828 nan 8.310 nan 0.000 0.520 62 F N 0.138 120.111 119.950 0.038 0.000 2.662 62 F HA 0.800 5.366 4.527 0.066 0.000 0.312 62 F C -1.275 174.400 175.800 -0.208 0.000 1.113 62 F CA -1.343 56.531 58.000 -0.211 0.000 0.951 62 F CB 0.999 39.759 39.000 -0.399 0.000 1.344 62 F HN 0.489 nan 8.300 nan 0.000 0.462 63 I N 1.279 121.787 120.570 -0.103 0.000 2.582 63 I HA 0.649 4.858 4.170 0.065 0.000 0.292 63 I C -1.439 174.613 176.117 -0.108 0.000 1.066 63 I CA -0.175 61.081 61.300 -0.074 0.000 1.053 63 I CB 2.155 40.088 38.000 -0.111 0.000 1.241 63 I HN 0.956 nan 8.210 nan 0.000 0.421 64 T N 4.403 118.996 114.554 0.065 0.000 2.900 64 T HA 0.655 5.044 4.350 0.065 0.000 0.295 64 T C -1.183 173.624 174.700 0.177 0.000 1.044 64 T CA -0.305 61.868 62.100 0.122 0.000 0.995 64 T CB 1.397 70.417 68.868 0.254 0.000 1.072 64 T HN 0.616 nan 8.240 nan 0.000 0.473 65 S N 2.601 118.483 115.700 0.305 0.000 2.536 65 S HA 0.871 5.380 4.470 0.065 0.000 0.287 65 S C -1.493 173.458 174.600 0.585 0.000 1.101 65 S CA -0.702 57.647 58.200 0.248 0.000 0.950 65 S CB 0.915 64.196 63.200 0.136 0.000 1.056 65 S HN 0.683 nan 8.310 nan 0.000 0.481 66 F N -1.127 119.066 119.950 0.406 0.000 2.628 66 F HA 0.758 5.328 4.527 0.071 0.000 0.309 66 F C -0.567 175.449 175.800 0.360 0.000 1.108 66 F CA -0.854 57.420 58.000 0.457 0.000 0.971 66 F CB 0.955 40.243 39.000 0.480 0.000 1.279 66 F HN 0.337 nan 8.300 nan 0.000 0.441 67 S N 2.858 118.855 115.700 0.495 0.000 2.489 67 S HA 0.840 5.349 4.470 0.065 0.000 0.291 67 S C -1.033 173.811 174.600 0.406 0.000 1.151 67 S CA -0.559 57.861 58.200 0.367 0.000 1.082 67 S CB 0.974 64.404 63.200 0.383 0.000 1.019 67 S HN 0.698 nan 8.310 nan 0.000 0.492 68 F N 0.645 120.635 119.950 0.066 0.000 2.668 68 F HA 0.789 5.358 4.527 0.070 0.000 0.309 68 F C -1.692 174.069 175.800 -0.066 0.000 1.117 68 F CA -1.245 56.609 58.000 -0.243 0.000 0.951 68 F CB 0.925 39.787 39.000 -0.230 0.000 1.323 68 F HN 0.364 nan 8.300 nan 0.000 0.451 69 I N 2.875 123.383 120.570 -0.103 0.000 2.582 69 I HA 0.563 4.772 4.170 0.065 0.000 0.292 69 I C -0.897 175.332 176.117 0.187 0.000 1.066 69 I CA -1.441 59.900 61.300 0.068 0.000 1.053 69 I CB 2.405 40.577 38.000 0.285 0.000 1.241 69 I HN 0.768 nan 8.210 nan 0.000 0.421 70 V N 2.056 122.129 119.914 0.264 0.000 2.472 70 V HA 0.729 4.888 4.120 0.065 0.000 0.290 70 V C -0.214 175.930 176.094 0.083 0.000 1.037 70 V CA -0.090 62.333 62.300 0.204 0.000 0.908 70 V CB 1.511 33.574 31.823 0.399 0.000 0.985 70 V HN 0.700 nan 8.190 nan 0.000 0.454 71 S N 3.524 119.218 115.700 -0.011 0.000 2.538 71 S HA 0.526 5.035 4.470 0.065 0.000 0.288 71 S C -0.531 174.049 174.600 -0.034 0.000 1.108 71 S CA -0.716 57.479 58.200 -0.009 0.000 0.971 71 S CB 1.410 64.612 63.200 0.004 0.000 1.041 71 S HN 0.921 nan 8.310 nan 0.000 0.483 72 N N 1.131 119.825 118.700 -0.009 0.000 2.416 72 N HA 0.259 5.038 4.740 0.065 0.000 0.246 72 N C -0.768 174.755 175.510 0.020 0.000 1.260 72 N CA 0.033 53.086 53.050 0.005 0.000 0.897 72 N CB 0.384 38.875 38.487 0.007 0.000 1.110 72 N HN 0.321 nan 8.380 nan 0.000 0.439 73 V N 2.172 122.124 119.914 0.064 0.000 2.483 73 V HA 0.153 4.312 4.120 0.065 0.000 0.297 73 V C 0.678 176.849 176.094 0.128 0.000 1.027 73 V CA -0.561 61.805 62.300 0.109 0.000 0.855 73 V CB 1.688 33.609 31.823 0.164 0.000 0.995 73 V HN 0.506 nan 8.190 nan 0.000 0.424 74 Q N 3.205 123.005 119.800 -0.001 0.000 2.049 74 Q HA -0.076 4.303 4.340 0.065 0.000 0.198 74 Q C 2.159 178.112 176.000 -0.077 0.000 0.971 74 Q CA 1.383 57.168 55.803 -0.030 0.000 0.833 74 Q CB -0.114 28.600 28.738 -0.040 0.000 0.896 74 Q HN 0.727 nan 8.270 nan 0.000 0.434 75 R N -0.481 119.897 120.500 -0.203 0.000 2.312 75 R HA 0.047 4.425 4.340 0.065 0.000 0.205 75 R C -0.350 175.862 176.300 -0.146 0.000 0.904 75 R CA -0.003 55.984 56.100 -0.188 0.000 1.052 75 R CB -0.861 29.316 30.300 -0.205 0.000 1.014 75 R HN 0.203 nan 8.270 nan 0.000 0.503 76 Y N 3.045 123.341 120.300 -0.007 0.000 2.480 76 Y HA 0.234 4.835 4.550 0.086 0.000 0.338 76 Y C -1.525 174.376 175.900 0.001 0.000 1.220 76 Y CA -2.026 56.072 58.100 -0.003 0.000 1.430 76 Y CB 0.102 38.557 38.460 -0.008 0.000 1.311 76 Y HN 0.081 nan 8.280 nan 0.000 0.575 77 P HA 0.104 nan 4.420 nan 0.000 0.274 77 P C -2.708 174.654 177.300 0.105 0.000 1.231 77 P CA -1.816 61.354 63.100 0.117 0.000 0.790 77 P CB 0.381 32.149 31.700 0.113 0.000 0.951 78 P HA 0.203 nan 4.420 nan 0.000 0.275 78 P C -0.330 177.020 177.300 0.083 0.000 1.227 78 P CA 0.368 63.510 63.100 0.069 0.000 0.781 78 P CB 0.508 32.235 31.700 0.045 0.000 0.906 79 T N -1.674 112.922 114.554 0.070 0.000 2.827 79 T HA 0.291 4.679 4.350 0.065 0.000 0.328 79 T C -0.451 174.347 174.700 0.164 0.000 1.598 79 T CA -0.525 61.621 62.100 0.077 0.000 1.043 79 T CB 1.452 70.241 68.868 -0.132 0.000 1.447 79 T HN 0.236 nan 8.240 nan 0.000 0.491 80 D N -0.063 120.464 120.400 0.211 0.000 2.469 80 D HA 0.403 5.082 4.640 0.065 0.000 0.240 80 D C 0.929 177.326 176.300 0.161 0.000 1.087 80 D CA 0.970 55.050 54.000 0.134 0.000 0.876 80 D CB 1.347 42.176 40.800 0.049 0.000 1.160 80 D HN 1.131 nan 8.370 nan 0.000 0.497 81 G N 0.327 109.205 108.800 0.130 0.000 2.337 81 G HA2 0.265 4.264 3.960 0.065 0.000 0.298 81 G HA3 0.265 4.264 3.960 0.065 0.000 0.298 81 G C -2.168 172.482 174.900 -0.417 0.000 1.335 81 G CA -0.324 44.805 45.100 0.049 0.000 0.875 81 G HN 0.074 nan 8.290 nan 0.000 0.579 82 V N -0.205 119.533 119.914 -0.294 0.000 2.789 82 V HA 0.858 5.017 4.120 0.065 0.000 0.311 82 V C -0.345 175.710 176.094 -0.065 0.000 1.073 82 V CA -0.047 62.035 62.300 -0.363 0.000 0.921 82 V CB 1.680 33.210 31.823 -0.489 0.000 1.009 82 V HN 2.113 nan 8.190 nan 0.000 0.426 83 V N 4.235 124.109 119.914 -0.068 0.000 2.769 83 V HA 0.707 4.866 4.120 0.065 0.000 0.312 83 V C -0.866 175.310 176.094 0.136 0.000 1.061 83 V CA -0.831 61.499 62.300 0.051 0.000 0.931 83 V CB 1.703 33.463 31.823 -0.106 0.000 1.010 83 V HN 0.948 nan 8.190 nan 0.000 0.433 84 F N 6.923 126.922 119.950 0.081 0.000 2.410 84 F HA 0.808 5.373 4.527 0.064 0.000 0.348 84 F C -0.576 175.274 175.800 0.083 0.000 1.106 84 F CA -1.081 56.835 58.000 -0.141 0.000 1.163 84 F CB 0.914 39.890 39.000 -0.040 0.000 1.129 84 F HN 0.736 nan 8.300 nan 0.000 0.516 85 F N 5.409 124.661 119.950 -1.163 0.000 2.619 85 F HA 0.731 5.304 4.527 0.075 0.000 0.308 85 F C -2.446 172.895 175.800 -0.766 0.000 1.097 85 F CA -1.460 56.114 58.000 -0.710 0.000 0.953 85 F CB 1.010 39.767 39.000 -0.405 0.000 1.287 85 F HN 0.208 nan 8.300 nan 0.000 0.446 86 L N 3.647 124.644 121.223 -0.378 0.000 2.317 86 L HA 0.904 5.283 4.340 0.065 0.000 0.281 86 L C -0.159 176.674 176.870 -0.061 0.000 1.024 86 L CA -0.562 54.095 54.840 -0.306 0.000 0.810 86 L CB 1.450 43.459 42.059 -0.083 0.000 1.240 86 L HN 0.998 nan 8.230 nan 0.000 0.427 87 A N 3.790 126.528 122.820 -0.137 0.000 2.587 87 A HA 0.863 5.222 4.320 0.065 0.000 0.293 87 A C -2.839 174.766 177.584 0.035 0.000 1.087 87 A CA -1.666 50.408 52.037 0.062 0.000 0.692 87 A CB 1.378 20.480 19.000 0.170 0.000 1.291 87 A HN 0.462 nan 8.150 nan 0.000 0.407 88 P HA -0.072 nan 4.420 nan 0.000 0.260 88 P C -0.166 177.177 177.300 0.072 0.000 1.172 88 P CA 0.343 63.494 63.100 0.086 0.000 0.760 88 P CB 0.295 32.040 31.700 0.075 0.000 0.773 89 W N 4.194 125.456 121.300 -0.063 0.000 2.257 89 W HA 0.140 4.842 4.660 0.070 0.000 0.337 89 W C 1.001 177.490 176.519 -0.050 0.000 1.321 89 W CA 1.785 59.083 57.345 -0.077 0.000 1.267 89 W CB 0.092 29.497 29.460 -0.092 0.000 1.187 89 W HN 0.812 nan 8.180 nan 0.000 0.565 90 G N 2.717 110.980 108.800 -0.894 0.000 2.175 90 G HA2 -0.319 3.680 3.960 0.065 0.000 0.244 90 G HA3 -0.319 3.680 3.960 0.065 0.000 0.244 90 G C 0.444 175.153 174.900 -0.319 0.000 0.982 90 G CA 0.385 45.169 45.100 -0.527 0.000 0.641 90 G HN 1.047 nan 8.290 nan 0.000 0.527 91 T N 0.972 115.367 114.554 -0.264 0.000 2.777 91 T HA 0.309 4.698 4.350 0.065 0.000 0.273 91 T C 0.350 174.972 174.700 -0.130 0.000 1.016 91 T CA 1.389 63.419 62.100 -0.116 0.000 1.156 91 T CB 0.390 69.249 68.868 -0.015 0.000 1.019 91 T HN 0.389 nan 8.240 nan 0.000 0.503 92 E N 3.444 123.598 120.200 -0.078 0.000 2.316 92 E HA 0.426 4.815 4.350 0.065 0.000 0.258 92 E C 0.446 176.987 176.600 -0.098 0.000 0.952 92 E CA -1.114 55.228 56.400 -0.097 0.000 0.818 92 E CB 1.244 30.877 29.700 -0.111 0.000 1.260 92 E HN 0.736 nan 8.360 nan 0.000 0.416 93 I N 3.336 123.755 120.570 -0.251 0.000 2.742 93 I HA -0.035 4.174 4.170 0.065 0.000 0.287 93 I C -1.906 174.094 176.117 -0.194 0.000 1.186 93 I CA -1.030 60.028 61.300 -0.403 0.000 1.417 93 I CB -0.098 37.606 38.000 -0.493 0.000 1.377 93 I HN 0.018 nan 8.210 nan 0.000 0.556 94 P HA 0.213 nan 4.420 nan 0.000 0.274 94 P C -2.446 174.791 177.300 -0.105 0.000 1.231 94 P CA -1.233 61.807 63.100 -0.101 0.000 0.790 94 P CB -0.113 31.535 31.700 -0.087 0.000 0.951 95 P HA -0.004 nan 4.420 nan 0.000 0.269 95 P C -0.263 176.975 177.300 -0.104 0.000 1.217 95 P CA 0.294 63.344 63.100 -0.083 0.000 0.783 95 P CB -0.252 31.404 31.700 -0.074 0.000 0.898 96 N N -1.410 117.237 118.700 -0.089 0.000 2.708 96 N HA -0.204 4.575 4.740 0.065 0.000 0.249 96 N C 0.080 175.475 175.510 -0.192 0.000 1.097 96 N CA 1.017 53.989 53.050 -0.131 0.000 0.710 96 N CB -2.180 36.192 38.487 -0.192 0.000 1.032 96 N HN 0.445 nan 8.380 nan 0.000 0.551 97 S N -2.208 113.443 115.700 -0.081 0.000 2.568 97 S HA 0.103 4.612 4.470 0.065 0.000 0.232 97 S C 0.531 175.196 174.600 0.109 0.000 0.975 97 S CA -0.586 57.602 58.200 -0.020 0.000 0.949 97 S CB 0.453 63.605 63.200 -0.081 0.000 0.829 97 S HN 0.312 nan 8.310 nan 0.000 0.479 98 Q N 1.071 120.970 119.800 0.165 0.000 2.524 98 Q HA 0.433 4.812 4.340 0.065 0.000 0.246 98 Q C 1.381 177.511 176.000 0.216 0.000 1.063 98 Q CA 0.646 56.600 55.803 0.251 0.000 0.945 98 Q CB 0.168 29.154 28.738 0.413 0.000 1.292 98 Q HN 0.524 nan 8.270 nan 0.000 0.518 99 G N 0.701 109.635 108.800 0.223 0.000 2.591 99 G HA2 -0.392 3.607 3.960 0.065 0.000 0.298 99 G HA3 -0.392 3.607 3.960 0.065 0.000 0.298 99 G C 0.780 175.620 174.900 -0.101 0.000 1.195 99 G CA 0.055 45.114 45.100 -0.068 0.000 0.989 99 G HN 0.858 nan 8.290 nan 0.000 0.551 100 G N -1.187 107.474 108.800 -0.232 0.000 2.559 100 G HA2 0.159 4.158 3.960 0.065 0.000 0.216 100 G HA3 0.159 4.158 3.960 0.065 0.000 0.216 100 G C 1.318 176.199 174.900 -0.032 0.000 1.126 100 G CA 1.535 46.610 45.100 -0.043 0.000 0.778 100 G HN 0.619 nan 8.290 nan 0.000 0.543 101 Y N -0.338 120.004 120.300 0.069 0.000 2.529 101 Y HA 0.310 4.893 4.550 0.054 0.000 0.290 101 Y C 1.683 177.498 175.900 -0.140 0.000 1.177 101 Y CA -0.416 57.628 58.100 -0.094 0.000 1.305 101 Y CB -0.030 38.342 38.460 -0.146 0.000 1.047 101 Y HN 0.019 nan 8.280 nan 0.000 0.522 102 L N -0.680 120.540 121.223 -0.006 0.000 4.429 102 L HA -0.350 4.029 4.340 0.065 0.000 0.422 102 L C 1.469 178.232 176.870 -0.177 0.000 1.149 102 L CA 0.718 55.495 54.840 -0.106 0.000 0.972 102 L CB -1.890 40.079 42.059 -0.150 0.000 2.059 102 L HN 0.484 nan 8.230 nan 0.000 0.870 103 G N 0.058 108.793 108.800 -0.107 0.000 2.155 103 G HA2 -0.349 3.650 3.960 0.065 0.000 0.257 103 G HA3 -0.349 3.650 3.960 0.065 0.000 0.257 103 G C 0.614 175.397 174.900 -0.195 0.000 0.983 103 G CA 0.796 45.835 45.100 -0.101 0.000 0.676 103 G HN 0.860 nan 8.290 nan 0.000 0.528 104 I N -4.349 115.985 120.570 -0.393 0.000 4.312 104 I HA 0.390 4.599 4.170 0.065 0.000 0.324 104 I C 0.384 176.192 176.117 -0.516 0.000 1.298 104 I CA 0.314 61.195 61.300 -0.697 0.000 1.231 104 I CB 0.796 38.020 38.000 -1.294 0.000 1.152 104 I HN -0.027 nan 8.210 nan 0.000 0.421 105 T N 2.617 117.003 114.554 -0.280 0.000 2.786 105 T HA 0.222 4.611 4.350 0.065 0.000 0.283 105 T C -0.788 173.812 174.700 -0.167 0.000 0.992 105 T CA -0.200 61.834 62.100 -0.111 0.000 0.954 105 T CB 1.706 70.582 68.868 0.013 0.000 0.934 105 T HN 0.116 nan 8.240 nan 0.000 0.440 106 D N 2.399 122.707 120.400 -0.153 0.000 2.346 106 D HA 0.051 4.730 4.640 0.065 0.000 0.260 106 D C 1.442 177.544 176.300 -0.331 0.000 1.252 106 D CA -0.142 53.730 54.000 -0.214 0.000 0.895 106 D CB 0.916 41.641 40.800 -0.126 0.000 1.097 106 D HN 0.507 nan 8.370 nan 0.000 0.489 107 S N 1.997 117.335 115.700 -0.604 0.000 2.474 107 S HA -0.098 4.411 4.470 0.065 0.000 0.235 107 S C 1.207 175.581 174.600 -0.376 0.000 0.997 107 S CA 0.316 58.030 58.200 -0.809 0.000 0.949 107 S CB 0.064 62.388 63.200 -1.460 0.000 0.766 107 S HN 0.241 nan 8.310 nan 0.000 0.517 108 S N 2.051 117.601 115.700 -0.251 0.000 2.573 108 S HA 0.380 4.889 4.470 0.065 0.000 0.244 108 S C -0.105 174.433 174.600 -0.104 0.000 0.984 108 S CA -0.726 57.388 58.200 -0.143 0.000 1.001 108 S CB -0.575 62.560 63.200 -0.109 0.000 0.788 108 S HN 0.684 nan 8.310 nan 0.000 0.456 109 N N -0.718 117.916 118.700 -0.111 0.000 2.859 109 N HA 0.290 5.069 4.740 0.065 0.000 0.250 109 N C -0.333 175.133 175.510 -0.074 0.000 1.341 109 N CA 0.223 53.228 53.050 -0.073 0.000 0.881 109 N CB 1.519 39.966 38.487 -0.067 0.000 1.516 109 N HN -0.029 nan 8.380 nan 0.000 0.503 110 S N -0.220 115.451 115.700 -0.047 0.000 1.196 110 S HA -0.131 4.378 4.470 0.065 0.000 0.254 110 S C 0.035 174.622 174.600 -0.022 0.000 0.554 110 S CA 0.179 58.359 58.200 -0.033 0.000 0.946 110 S CB -1.148 62.033 63.200 -0.032 0.000 0.813 110 S HN 0.706 nan 8.310 nan 0.000 0.489 111 Q N 2.205 121.996 119.800 -0.015 0.000 2.320 111 Q HA 0.303 4.682 4.340 0.065 0.000 0.201 111 Q C -0.165 175.845 176.000 0.016 0.000 0.910 111 Q CA 0.063 55.864 55.803 -0.003 0.000 0.946 111 Q CB -0.386 28.352 28.738 -0.001 0.000 1.062 111 Q HN 0.572 nan 8.270 nan 0.000 0.503 112 N N 2.169 120.887 118.700 0.029 0.000 2.412 112 N HA -0.051 4.728 4.740 0.065 0.000 0.258 112 N C -0.276 175.269 175.510 0.059 0.000 1.236 112 N CA 0.566 53.681 53.050 0.108 0.000 0.882 112 N CB 0.581 39.191 38.487 0.205 0.000 1.066 112 N HN 0.179 nan 8.380 nan 0.000 0.465 113 Q N 2.537 122.425 119.800 0.148 0.000 2.294 113 Q HA 0.453 4.832 4.340 0.065 0.000 0.264 113 Q C -1.697 174.409 176.000 0.177 0.000 0.992 113 Q CA -0.644 55.185 55.803 0.043 0.000 0.747 113 Q CB 0.669 29.444 28.738 0.061 0.000 1.262 113 Q HN 0.575 nan 8.270 nan 0.000 0.452 114 F N 0.037 120.019 119.950 0.054 0.000 2.829 114 F HA 0.584 5.161 4.527 0.083 0.000 0.319 114 F C -2.317 173.527 175.800 0.073 0.000 1.153 114 F CA -1.042 57.008 58.000 0.083 0.000 0.912 114 F CB 0.598 39.674 39.000 0.125 0.000 1.292 114 F HN 0.050 nan 8.300 nan 0.000 0.447 115 V N 1.830 121.913 119.914 0.282 0.000 2.487 115 V HA 0.937 5.096 4.120 0.065 0.000 0.298 115 V C -0.428 175.909 176.094 0.406 0.000 1.028 115 V CA -0.181 62.253 62.300 0.223 0.000 0.860 115 V CB 1.180 33.089 31.823 0.144 0.000 0.991 115 V HN 1.332 nan 8.190 nan 0.000 0.427 116 A N 4.137 127.208 122.820 0.419 0.000 2.475 116 A HA 0.891 5.250 4.320 0.065 0.000 0.301 116 A C -1.249 176.489 177.584 0.256 0.000 1.059 116 A CA -0.582 51.656 52.037 0.335 0.000 0.710 116 A CB 2.147 21.305 19.000 0.262 0.000 1.288 116 A HN 0.639 nan 8.150 nan 0.000 0.408 117 V N 2.756 122.824 119.914 0.257 0.000 2.328 117 V HA 0.392 4.551 4.120 0.065 0.000 0.278 117 V C 0.034 176.101 176.094 -0.044 0.000 1.021 117 V CA -0.336 62.034 62.300 0.116 0.000 0.838 117 V CB 0.833 32.780 31.823 0.206 0.000 0.999 117 V HN 0.994 nan 8.190 nan 0.000 0.447 118 E N 4.218 124.313 120.200 -0.176 0.000 2.214 118 E HA 0.665 5.054 4.350 0.065 0.000 0.274 118 E C -1.588 174.740 176.600 -0.453 0.000 0.977 118 E CA -0.735 55.559 56.400 -0.177 0.000 0.827 118 E CB 1.799 31.469 29.700 -0.050 0.000 1.130 118 E HN 0.416 nan 8.360 nan 0.000 0.394 119 F N 1.720 121.588 119.950 -0.136 0.000 2.434 119 F HA 0.234 4.795 4.527 0.056 0.000 0.367 119 F C -0.462 175.359 175.800 0.036 0.000 1.093 119 F CA -0.894 56.953 58.000 -0.255 0.000 1.085 119 F CB 1.493 40.186 39.000 -0.511 0.000 1.322 119 F HN 0.453 nan 8.300 nan 0.000 0.452 120 D N 1.298 121.783 120.400 0.143 0.000 2.303 120 D HA 0.204 4.883 4.640 0.065 0.000 0.236 120 D C 0.589 176.988 176.300 0.165 0.000 1.068 120 D CA -0.191 53.813 54.000 0.007 0.000 0.830 120 D CB 1.712 42.233 40.800 -0.465 0.000 1.109 120 D HN 0.428 nan 8.370 nan 0.000 0.496 121 S N 2.638 118.489 115.700 0.252 0.000 2.556 121 S HA 0.060 4.569 4.470 0.065 0.000 0.216 121 S C 0.414 175.105 174.600 0.151 0.000 0.970 121 S CA -0.130 58.176 58.200 0.177 0.000 0.912 121 S CB -0.091 63.228 63.200 0.199 0.000 0.790 121 S HN 0.584 nan 8.310 nan 0.000 0.504 122 H N 1.408 120.501 119.070 0.038 0.000 3.018 122 H HA 0.497 5.098 4.556 0.075 0.000 0.334 122 H C -3.459 171.856 175.328 -0.023 0.000 0.983 122 H CA -1.470 54.575 56.048 -0.005 0.000 1.363 122 H CB 1.705 31.445 29.762 -0.036 0.000 1.668 122 H HN -0.078 nan 8.280 nan 0.000 0.513 123 P HA 0.118 nan 4.420 nan 0.000 0.269 123 P C -0.675 176.200 177.300 -0.708 0.000 1.263 123 P CA 0.064 62.900 63.100 -0.440 0.000 0.813 123 P CB 0.262 31.765 31.700 -0.329 0.000 0.868 124 N N 0.589 118.866 118.700 -0.705 0.000 2.448 124 N HA 0.146 4.925 4.740 0.065 0.000 0.274 124 N C 1.512 176.484 175.510 -0.897 0.000 1.239 124 N CA -0.807 51.630 53.050 -1.022 0.000 0.982 124 N CB 0.541 37.849 38.487 -1.965 0.000 1.199 124 N HN 0.092 nan 8.380 nan 0.000 0.576 125 V N -1.691 117.734 119.914 -0.815 0.000 2.568 125 V HA -0.133 4.026 4.120 0.065 0.000 0.253 125 V C 0.973 176.947 176.094 -0.201 0.000 1.072 125 V CA 1.414 63.495 62.300 -0.363 0.000 1.084 125 V CB -0.983 30.758 31.823 -0.137 0.000 0.676 125 V HN 0.934 nan 8.190 nan 0.000 0.469 126 W N -0.423 120.838 121.300 -0.064 0.000 3.220 126 W HA 0.520 5.209 4.660 0.049 0.000 0.328 126 W C 0.226 176.710 176.519 -0.059 0.000 1.205 126 W CA -1.024 56.295 57.345 -0.044 0.000 1.773 126 W CB -0.724 28.721 29.460 -0.025 0.000 1.086 126 W HN -0.003 nan 8.180 nan 0.000 0.622 127 D N 2.268 122.536 120.400 -0.221 0.000 2.344 127 D HA 0.110 4.789 4.640 0.065 0.000 0.244 127 D C -2.192 173.975 176.300 -0.223 0.000 1.134 127 D CA -1.865 52.017 54.000 -0.196 0.000 0.930 127 D CB 0.508 41.132 40.800 -0.293 0.000 1.175 127 D HN -0.267 nan 8.370 nan 0.000 0.437 128 P HA -0.016 nan 4.420 nan 0.000 0.254 128 P C 0.156 177.355 177.300 -0.169 0.000 1.186 128 P CA 0.364 63.334 63.100 -0.216 0.000 0.868 128 P CB 0.057 31.601 31.700 -0.260 0.000 0.856 129 K N 1.539 121.872 120.400 -0.111 0.000 2.591 129 K HA 0.072 4.431 4.320 0.065 0.000 0.197 129 K C 0.436 176.996 176.600 -0.066 0.000 1.026 129 K CA -0.013 56.221 56.287 -0.089 0.000 1.127 129 K CB 0.035 32.498 32.500 -0.061 0.000 0.871 129 K HN 0.415 nan 8.250 nan 0.000 0.507 130 S N 0.725 116.385 115.700 -0.067 0.000 2.592 130 S HA -0.038 4.471 4.470 0.065 0.000 0.256 130 S C 0.118 174.686 174.600 -0.053 0.000 1.369 130 S CA -0.271 57.901 58.200 -0.047 0.000 0.984 130 S CB 0.485 63.659 63.200 -0.044 0.000 0.919 130 S HN 0.198 nan 8.310 nan 0.000 0.576 131 L N 2.347 123.548 121.223 -0.037 0.000 2.375 131 L HA 0.277 4.655 4.340 0.065 0.000 0.276 131 L C 0.158 177.012 176.870 -0.028 0.000 1.162 131 L CA 0.500 55.316 54.840 -0.039 0.000 0.991 131 L CB -0.701 41.339 42.059 -0.032 0.000 1.315 131 L HN 0.544 nan 8.230 nan 0.000 0.431 132 R N 1.101 121.576 120.500 -0.042 0.000 2.532 132 R HA 0.301 4.680 4.340 0.065 0.000 0.295 132 R C 0.420 176.715 176.300 -0.008 0.000 0.968 132 R CA -0.225 55.871 56.100 -0.006 0.000 0.916 132 R CB 2.343 32.631 30.300 -0.020 0.000 1.124 132 R HN 0.492 nan 8.270 nan 0.000 0.463 133 S N 0.924 116.643 115.700 0.031 0.000 2.582 133 S HA 0.136 4.645 4.470 0.065 0.000 0.159 133 S C 0.205 174.912 174.600 0.178 0.000 0.918 133 S CA -0.029 58.188 58.200 0.029 0.000 1.287 133 S CB 0.131 63.320 63.200 -0.018 0.000 0.667 133 S HN 0.560 nan 8.310 nan 0.000 0.462 134 S N 2.341 118.105 115.700 0.108 0.000 2.562 134 S HA 0.336 4.845 4.470 0.065 0.000 0.281 134 S C -0.372 174.471 174.600 0.405 0.000 1.333 134 S CA -0.267 58.036 58.200 0.171 0.000 1.052 134 S CB -0.010 63.082 63.200 -0.180 0.000 0.884 134 S HN 0.766 nan 8.310 nan 0.000 0.506 135 H N -0.313 119.012 119.070 0.425 0.000 3.037 135 H HA 0.532 5.129 4.556 0.070 0.000 0.355 135 H C -1.647 173.867 175.328 0.311 0.000 1.263 135 H CA -1.106 55.150 56.048 0.347 0.000 1.129 135 H CB 0.432 30.300 29.762 0.178 0.000 1.861 135 H HN 0.410 nan 8.280 nan 0.000 0.546 136 I N 1.424 122.127 120.570 0.221 0.000 2.354 136 I HA 0.509 4.718 4.170 0.065 0.000 0.292 136 I C 0.570 176.694 176.117 0.011 0.000 0.989 136 I CA -0.170 61.072 61.300 -0.096 0.000 1.188 136 I CB 1.783 39.675 38.000 -0.179 0.000 1.342 136 I HN 0.776 nan 8.210 nan 0.000 0.457 137 G N 6.371 115.148 108.800 -0.037 0.000 2.519 137 G HA2 0.756 4.755 3.960 0.065 0.000 0.307 137 G HA3 0.756 4.755 3.960 0.065 0.000 0.307 137 G C -0.971 173.944 174.900 0.026 0.000 1.266 137 G CA -0.578 44.564 45.100 0.070 0.000 0.970 137 G HN 0.444 nan 8.290 nan 0.000 0.481 138 I N 1.698 122.309 120.570 0.068 0.000 2.312 138 I HA 0.246 4.454 4.170 0.065 0.000 0.290 138 I C -0.951 175.231 176.117 0.109 0.000 1.008 138 I CA -0.669 60.686 61.300 0.092 0.000 1.226 138 I CB 1.609 39.664 38.000 0.092 0.000 1.371 138 I HN 0.210 nan 8.210 nan 0.000 0.468 139 D N 6.606 127.096 120.400 0.150 0.000 2.308 139 D HA 0.451 5.130 4.640 0.065 0.000 0.242 139 D C -0.627 175.705 176.300 0.053 0.000 1.059 139 D CA -0.204 53.895 54.000 0.165 0.000 0.830 139 D CB 2.631 43.649 40.800 0.364 0.000 1.161 139 D HN 0.037 nan 8.370 nan 0.000 0.494 140 V N 2.958 122.804 119.914 -0.113 0.000 2.409 140 V HA 0.271 4.430 4.120 0.065 0.000 0.290 140 V C 0.659 176.461 176.094 -0.486 0.000 1.017 140 V CA -0.801 61.316 62.300 -0.305 0.000 0.841 140 V CB 0.737 32.480 31.823 -0.134 0.000 1.003 140 V HN 0.734 nan 8.190 nan 0.000 0.426 141 N N 1.551 119.624 118.700 -1.045 0.000 2.929 141 N HA -0.207 4.572 4.740 0.065 0.000 0.234 141 N C 0.466 175.740 175.510 -0.394 0.000 0.908 141 N CA 1.324 53.909 53.050 -0.775 0.000 0.993 141 N CB -0.370 37.922 38.487 -0.325 0.000 1.075 141 N HN 0.698 nan 8.380 nan 0.000 0.603 142 S N -1.027 114.525 115.700 -0.247 0.000 2.570 142 S HA 0.572 5.081 4.470 0.065 0.000 0.286 142 S C 0.352 175.048 174.600 0.160 0.000 1.099 142 S CA -0.755 57.446 58.200 0.002 0.000 0.913 142 S CB 1.871 65.046 63.200 -0.040 0.000 1.085 142 S HN 0.165 nan 8.310 nan 0.000 0.480 143 I N 2.731 123.331 120.570 0.049 0.000 2.928 143 I HA 0.284 4.493 4.170 0.065 0.000 0.266 143 I C 0.506 176.607 176.117 -0.028 0.000 1.234 143 I CA 0.798 62.062 61.300 -0.061 0.000 1.483 143 I CB -0.341 37.387 38.000 -0.454 0.000 1.097 143 I HN 0.652 nan 8.210 nan 0.000 0.455 144 M N 0.575 120.168 119.600 -0.012 0.000 2.105 144 M HA 0.142 4.661 4.480 0.065 0.000 0.350 144 M C 0.642 177.006 176.300 0.107 0.000 1.308 144 M CA 0.182 55.549 55.300 0.111 0.000 1.108 144 M CB 0.628 33.285 32.600 0.095 0.000 1.622 144 M HN -0.084 nan 8.290 nan 0.000 0.468 145 S N 3.430 119.216 115.700 0.144 0.000 2.560 145 S HA 0.122 4.631 4.470 0.065 0.000 0.284 145 S C 1.410 176.057 174.600 0.077 0.000 1.327 145 S CA -0.468 57.804 58.200 0.120 0.000 1.055 145 S CB 0.530 63.819 63.200 0.148 0.000 0.868 145 S HN 0.664 nan 8.310 nan 0.000 0.506 146 L N 1.535 122.795 121.223 0.061 0.000 2.156 146 L HA 0.099 4.478 4.340 0.065 0.000 0.208 146 L C 1.158 178.054 176.870 0.044 0.000 1.095 146 L CA 1.149 56.014 54.840 0.042 0.000 0.770 146 L CB -0.147 41.932 42.059 0.034 0.000 0.914 146 L HN 0.533 nan 8.230 nan 0.000 0.439 147 K N -0.478 119.956 120.400 0.055 0.000 2.543 147 K HA 0.650 5.009 4.320 0.065 0.000 0.255 147 K C -1.792 174.849 176.600 0.068 0.000 0.934 147 K CA -0.388 55.930 56.287 0.053 0.000 0.810 147 K CB 2.506 35.034 32.500 0.047 0.000 1.315 147 K HN -0.062 nan 8.250 nan 0.000 0.433 148 A N 2.170 125.031 122.820 0.069 0.000 2.556 148 A HA 0.751 5.110 4.320 0.065 0.000 0.294 148 A C -1.798 175.844 177.584 0.098 0.000 1.091 148 A CA -0.666 51.431 52.037 0.101 0.000 0.704 148 A CB 2.040 21.114 19.000 0.124 0.000 1.300 148 A HN 0.402 nan 8.150 nan 0.000 0.406 149 V N 1.864 121.860 119.914 0.137 0.000 2.962 149 V HA 0.519 4.678 4.120 0.065 0.000 0.313 149 V C -0.452 175.768 176.094 0.210 0.000 1.099 149 V CA -0.930 61.454 62.300 0.141 0.000 0.971 149 V CB 1.987 33.887 31.823 0.127 0.000 1.028 149 V HN 1.113 nan 8.190 nan 0.000 0.430 150 N N 3.907 122.721 118.700 0.189 0.000 2.525 150 N HA 0.080 4.859 4.740 0.065 0.000 0.271 150 N C -1.484 174.216 175.510 0.316 0.000 1.194 150 N CA -0.152 53.036 53.050 0.230 0.000 0.964 150 N CB 1.243 39.814 38.487 0.139 0.000 1.126 150 N HN 0.750 nan 8.380 nan 0.000 0.452 151 W N 4.023 125.390 121.300 0.111 0.000 2.475 151 W HA 0.354 5.045 4.660 0.050 0.000 0.320 151 W C -0.861 175.670 176.519 0.020 0.000 1.022 151 W CA -1.336 56.059 57.345 0.084 0.000 1.240 151 W CB 0.019 29.578 29.460 0.165 0.000 1.328 151 W HN 0.518 nan 8.180 nan 0.000 0.439 152 N N 5.242 123.914 118.700 -0.046 0.000 2.605 152 N HA -0.013 4.766 4.740 0.065 0.000 0.282 152 N C 0.073 175.260 175.510 -0.538 0.000 1.206 152 N CA 0.122 53.029 53.050 -0.240 0.000 1.074 152 N CB 0.057 38.454 38.487 -0.150 0.000 1.434 152 N HN 0.464 nan 8.380 nan 0.000 0.506 153 R N 2.497 122.476 120.500 -0.867 0.000 2.401 153 R HA 0.227 4.606 4.340 0.065 0.000 0.299 153 R C -1.166 174.869 176.300 -0.441 0.000 1.064 153 R CA -0.197 55.226 56.100 -1.128 0.000 1.000 153 R CB 0.427 29.890 30.300 -1.395 0.000 0.973 153 R HN 0.120 nan 8.270 nan 0.000 0.438 154 V N 4.032 123.810 119.914 -0.227 0.000 2.407 154 V HA 0.109 4.268 4.120 0.065 0.000 0.291 154 V C 0.157 176.229 176.094 -0.038 0.000 1.018 154 V CA -0.707 61.534 62.300 -0.097 0.000 0.842 154 V CB 1.519 33.318 31.823 -0.039 0.000 0.996 154 V HN 0.893 nan 8.190 nan 0.000 0.426 155 S N 4.088 119.764 115.700 -0.040 0.000 2.596 155 S HA 0.332 4.841 4.470 0.065 0.000 0.298 155 S C 1.451 176.067 174.600 0.027 0.000 1.255 155 S CA 1.151 59.349 58.200 -0.004 0.000 1.083 155 S CB -0.186 63.008 63.200 -0.010 0.000 0.837 155 S HN 1.982 nan 8.310 nan 0.000 0.499 156 G N 3.265 112.099 108.800 0.056 0.000 2.184 156 G HA2 -0.263 3.736 3.960 0.065 0.000 0.264 156 G HA3 -0.263 3.736 3.960 0.065 0.000 0.264 156 G C 0.261 175.211 174.900 0.085 0.000 0.975 156 G CA 0.439 45.587 45.100 0.080 0.000 0.642 156 G HN 1.114 nan 8.290 nan 0.000 0.536 157 S N -0.210 115.531 115.700 0.068 0.000 2.537 157 S HA 0.606 5.115 4.470 0.065 0.000 0.275 157 S C 0.372 175.002 174.600 0.049 0.000 1.272 157 S CA -0.464 57.772 58.200 0.059 0.000 1.050 157 S CB 0.910 64.143 63.200 0.055 0.000 0.961 157 S HN 1.132 nan 8.310 nan 0.000 0.496 158 L N 5.438 126.688 121.223 0.045 0.000 2.410 158 L HA 0.418 4.797 4.340 0.065 0.000 0.273 158 L C -0.217 176.604 176.870 -0.081 0.000 1.144 158 L CA 0.706 55.558 54.840 0.020 0.000 0.863 158 L CB 0.437 42.526 42.059 0.050 0.000 1.140 158 L HN 0.579 nan 8.230 nan 0.000 0.463 159 E N 5.168 125.163 120.200 -0.342 0.000 2.195 159 E HA 0.388 4.777 4.350 0.065 0.000 0.271 159 E C -1.044 175.331 176.600 -0.375 0.000 0.923 159 E CA -0.661 55.475 56.400 -0.440 0.000 0.790 159 E CB 1.812 30.914 29.700 -0.997 0.000 1.155 159 E HN 0.481 nan 8.360 nan 0.000 0.402 160 K N 1.157 121.451 120.400 -0.176 0.000 2.507 160 K HA 0.548 4.907 4.320 0.065 0.000 0.253 160 K C -0.855 175.675 176.600 -0.116 0.000 0.969 160 K CA -0.532 55.698 56.287 -0.094 0.000 0.908 160 K CB 1.905 34.380 32.500 -0.042 0.000 1.127 160 K HN 0.468 nan 8.250 nan 0.000 0.437 161 A N 2.323 125.021 122.820 -0.202 0.000 2.301 161 A HA 0.588 4.946 4.320 0.065 0.000 0.312 161 A C -0.365 177.035 177.584 -0.306 0.000 1.182 161 A CA -0.336 51.538 52.037 -0.273 0.000 0.826 161 A CB 0.825 19.477 19.000 -0.579 0.000 1.134 161 A HN 0.529 nan 8.150 nan 0.000 0.501 162 T N 2.544 117.013 114.554 -0.142 0.000 2.848 162 T HA 0.590 4.979 4.350 0.065 0.000 0.285 162 T C -0.581 174.105 174.700 -0.023 0.000 0.995 162 T CA 0.010 62.064 62.100 -0.077 0.000 0.970 162 T CB 0.728 69.568 68.868 -0.046 0.000 0.976 162 T HN 0.458 nan 8.240 nan 0.000 0.441 163 I N 3.516 124.097 120.570 0.018 0.000 2.436 163 I HA 0.524 4.733 4.170 0.065 0.000 0.289 163 I C -0.748 175.386 176.117 0.027 0.000 1.010 163 I CA -0.817 60.527 61.300 0.073 0.000 1.098 163 I CB 1.803 39.910 38.000 0.179 0.000 1.266 163 I HN 0.454 nan 8.210 nan 0.000 0.434 164 I N 5.919 126.457 120.570 -0.053 0.000 2.436 164 I HA 0.279 4.488 4.170 0.065 0.000 0.289 164 I C -1.269 174.679 176.117 -0.282 0.000 1.010 164 I CA -0.830 60.365 61.300 -0.175 0.000 1.098 164 I CB 1.958 39.875 38.000 -0.139 0.000 1.266 164 I HN 0.453 nan 8.210 nan 0.000 0.434 165 Y N 5.508 125.352 120.300 -0.760 0.000 2.342 165 Y HA 0.313 4.903 4.550 0.066 0.000 0.338 165 Y C -0.396 175.263 175.900 -0.401 0.000 0.965 165 Y CA -0.776 56.918 58.100 -0.677 0.000 1.159 165 Y CB 0.981 38.739 38.460 -1.170 0.000 1.157 165 Y HN 0.479 nan 8.280 nan 0.000 0.486 166 D N 3.301 123.247 120.400 -0.756 0.000 2.428 166 D HA 0.114 4.793 4.640 0.065 0.000 0.221 166 D C 0.865 176.764 176.300 -0.668 0.000 1.123 166 D CA 0.092 53.773 54.000 -0.530 0.000 0.869 166 D CB 1.071 41.668 40.800 -0.338 0.000 1.032 166 D HN 0.580 nan 8.370 nan 0.000 0.506 167 S N 2.671 118.149 115.700 -0.370 0.000 2.419 167 S HA -0.236 4.273 4.470 0.065 0.000 0.233 167 S C 1.624 176.154 174.600 -0.117 0.000 1.016 167 S CA 0.829 58.949 58.200 -0.134 0.000 0.974 167 S CB -0.163 63.103 63.200 0.110 0.000 0.786 167 S HN 0.575 nan 8.310 nan 0.000 0.492 168 D N 2.542 122.867 120.400 -0.125 0.000 2.106 168 D HA -0.156 4.523 4.640 0.065 0.000 0.191 168 D C 1.945 178.184 176.300 -0.101 0.000 0.997 168 D CA 2.359 56.305 54.000 -0.091 0.000 0.834 168 D CB -0.439 40.312 40.800 -0.082 0.000 0.956 168 D HN 0.688 nan 8.370 nan 0.000 0.448 169 T N -3.486 110.978 114.554 -0.151 0.000 3.023 169 T HA 0.252 4.641 4.350 0.065 0.000 0.253 169 T C 0.671 175.284 174.700 -0.145 0.000 1.038 169 T CA -0.065 61.960 62.100 -0.126 0.000 0.962 169 T CB 0.540 69.336 68.868 -0.121 0.000 1.018 169 T HN -0.045 nan 8.240 nan 0.000 0.521 170 K N 0.266 120.522 120.400 -0.240 0.000 3.218 170 K HA -0.066 4.293 4.320 0.065 0.000 0.276 170 K C -0.818 175.640 176.600 -0.237 0.000 1.173 170 K CA 0.349 56.506 56.287 -0.216 0.000 0.812 170 K CB -2.493 30.005 32.500 -0.003 0.000 1.275 170 K HN 0.676 nan 8.250 nan 0.000 0.504 171 I N 0.805 121.124 120.570 -0.418 0.000 2.378 171 I HA 0.291 4.500 4.170 0.065 0.000 0.291 171 I C -0.220 175.759 176.117 -0.230 0.000 0.992 171 I CA -1.250 59.924 61.300 -0.210 0.000 1.154 171 I CB 1.296 39.208 38.000 -0.146 0.000 1.315 171 I HN -0.007 nan 8.210 nan 0.000 0.448 172 L N 6.884 128.142 121.223 0.058 0.000 2.265 172 L HA 0.531 4.910 4.340 0.065 0.000 0.288 172 L C -0.409 176.497 176.870 0.058 0.000 1.058 172 L CA 0.612 55.544 54.840 0.153 0.000 0.809 172 L CB 1.102 43.349 42.059 0.312 0.000 1.179 172 L HN 0.550 nan 8.230 nan 0.000 0.429 173 T N 4.337 118.900 114.554 0.014 0.000 2.861 173 T HA 0.630 5.019 4.350 0.065 0.000 0.287 173 T C -0.863 173.852 174.700 0.025 0.000 1.003 173 T CA -0.470 61.635 62.100 0.008 0.000 0.977 173 T CB 1.719 70.570 68.868 -0.029 0.000 0.996 173 T HN 0.300 nan 8.240 nan 0.000 0.448 174 V N 2.905 122.838 119.914 0.033 0.000 2.513 174 V HA 0.715 4.874 4.120 0.065 0.000 0.299 174 V C -0.214 175.891 176.094 0.018 0.000 1.035 174 V CA -0.848 61.473 62.300 0.036 0.000 0.889 174 V CB 1.777 33.623 31.823 0.038 0.000 0.988 174 V HN 0.682 nan 8.190 nan 0.000 0.440 175 V N 6.266 126.184 119.914 0.006 0.000 2.555 175 V HA 0.758 4.917 4.120 0.065 0.000 0.302 175 V C -0.770 175.316 176.094 -0.013 0.000 1.038 175 V CA -0.558 61.736 62.300 -0.009 0.000 0.887 175 V CB 1.896 33.701 31.823 -0.029 0.000 0.991 175 V HN 0.906 nan 8.190 nan 0.000 0.434 176 M N 4.824 124.402 119.600 -0.037 0.000 2.142 176 M HA 0.480 4.999 4.480 0.065 0.000 0.299 176 M C -0.292 175.747 176.300 -0.435 0.000 0.960 176 M CA 0.111 55.352 55.300 -0.098 0.000 0.920 176 M CB 1.982 34.640 32.600 0.097 0.000 1.541 176 M HN 0.645 nan 8.290 nan 0.000 0.429 177 T N 2.954 117.310 114.554 -0.330 0.000 2.743 177 T HA 0.432 4.821 4.350 0.065 0.000 0.293 177 T C -0.369 174.150 174.700 -0.302 0.000 0.945 177 T CA -0.433 61.467 62.100 -0.332 0.000 1.030 177 T CB 0.025 68.810 68.868 -0.139 0.000 0.912 177 T HN 0.536 nan 8.240 nan 0.000 0.483 178 H N 1.269 120.370 119.070 0.051 0.000 2.508 178 H HA 0.259 4.853 4.556 0.064 0.000 0.344 178 H C 1.356 176.707 175.328 0.038 0.000 1.192 178 H CA -0.918 55.165 56.048 0.059 0.000 1.290 178 H CB 0.885 30.715 29.762 0.114 0.000 1.571 178 H HN 0.456 nan 8.280 nan 0.000 0.555 179 Q N 1.586 121.485 119.800 0.165 0.000 2.197 179 Q HA -0.233 4.146 4.340 0.065 0.000 0.207 179 Q C 1.116 177.166 176.000 0.083 0.000 0.984 179 Q CA 2.266 58.123 55.803 0.090 0.000 0.869 179 Q CB -0.256 28.524 28.738 0.071 0.000 0.906 179 Q HN 0.849 nan 8.270 nan 0.000 0.426 180 N N -1.827 116.938 118.700 0.109 0.000 2.571 180 N HA 0.013 4.792 4.740 0.065 0.000 0.189 180 N C 0.849 176.408 175.510 0.081 0.000 1.154 180 N CA 0.471 53.572 53.050 0.085 0.000 0.907 180 N CB 0.051 38.587 38.487 0.083 0.000 0.977 180 N HN 0.344 nan 8.380 nan 0.000 0.449 181 G N -0.287 108.562 108.800 0.081 0.000 2.159 181 G HA2 -0.297 3.702 3.960 0.065 0.000 0.256 181 G HA3 -0.297 3.702 3.960 0.065 0.000 0.256 181 G C -0.209 174.728 174.900 0.061 0.000 0.977 181 G CA 0.005 45.137 45.100 0.054 0.000 0.652 181 G HN 0.496 nan 8.290 nan 0.000 0.531 182 Q N -0.512 119.356 119.800 0.113 0.000 2.212 182 Q HA 0.688 5.067 4.340 0.065 0.000 0.238 182 Q C 0.135 176.177 176.000 0.069 0.000 0.955 182 Q CA -0.305 55.582 55.803 0.140 0.000 0.906 182 Q CB 1.304 30.179 28.738 0.229 0.000 1.215 182 Q HN 0.557 nan 8.270 nan 0.000 0.478 183 I N -1.718 118.874 120.570 0.037 0.000 2.828 183 I HA 0.501 4.710 4.170 0.065 0.000 0.302 183 I C -0.428 175.728 176.117 0.064 0.000 1.101 183 I CA -0.666 60.569 61.300 -0.108 0.000 1.031 183 I CB 2.188 40.146 38.000 -0.070 0.000 1.231 183 I HN 0.276 nan 8.210 nan 0.000 0.427 184 T N 2.032 116.626 114.554 0.067 0.000 2.841 184 T HA 0.777 5.166 4.350 0.065 0.000 0.283 184 T C -0.372 174.382 174.700 0.090 0.000 1.000 184 T CA -0.630 61.586 62.100 0.194 0.000 0.977 184 T CB 1.676 70.769 68.868 0.375 0.000 0.979 184 T HN 0.932 nan 8.240 nan 0.000 0.446 185 T N 0.563 115.164 114.554 0.079 0.000 2.906 185 T HA 0.849 5.238 4.350 0.065 0.000 0.295 185 T C -0.983 173.748 174.700 0.052 0.000 1.075 185 T CA -0.861 61.268 62.100 0.047 0.000 1.005 185 T CB 1.830 70.715 68.868 0.027 0.000 1.136 185 T HN 0.570 nan 8.240 nan 0.000 0.498 186 I N 0.550 121.142 120.570 0.038 0.000 2.842 186 I HA 0.699 4.908 4.170 0.065 0.000 0.297 186 I C -1.677 174.459 176.117 0.033 0.000 1.380 186 I CA -0.300 61.022 61.300 0.038 0.000 1.018 186 I CB 2.106 40.132 38.000 0.042 0.000 1.311 186 I HN 0.962 nan 8.210 nan 0.000 0.439 187 S N 4.603 120.322 115.700 0.033 0.000 2.541 187 S HA 0.745 5.254 4.470 0.065 0.000 0.271 187 S C -1.659 172.962 174.600 0.035 0.000 1.133 187 S CA -0.310 57.907 58.200 0.029 0.000 0.876 187 S CB 1.858 65.064 63.200 0.010 0.000 1.105 187 S HN 0.665 nan 8.310 nan 0.000 0.470 188 Q N 1.932 121.759 119.800 0.045 0.000 2.295 188 Q HA 0.334 4.713 4.340 0.065 0.000 0.268 188 Q C -1.493 174.542 176.000 0.058 0.000 1.010 188 Q CA -0.435 55.398 55.803 0.051 0.000 0.856 188 Q CB 1.765 30.544 28.738 0.068 0.000 1.349 188 Q HN 0.742 nan 8.270 nan 0.000 0.412 189 E N 4.375 124.599 120.200 0.039 0.000 2.351 189 E HA 0.254 4.643 4.350 0.065 0.000 0.266 189 E C -0.832 175.818 176.600 0.083 0.000 1.031 189 E CA 0.239 56.665 56.400 0.043 0.000 0.911 189 E CB 0.359 30.069 29.700 0.016 0.000 0.986 189 E HN 0.607 nan 8.360 nan 0.000 0.446 190 I N 3.816 124.481 120.570 0.158 0.000 2.548 190 I HA 0.101 4.310 4.170 0.065 0.000 0.287 190 I C -0.494 175.765 176.117 0.237 0.000 1.103 190 I CA -0.827 60.578 61.300 0.175 0.000 1.049 190 I CB 1.860 39.972 38.000 0.187 0.000 1.232 190 I HN 0.329 nan 8.210 nan 0.000 0.429 191 D N 6.834 127.311 120.400 0.128 0.000 2.374 191 D HA 0.219 4.898 4.640 0.065 0.000 0.240 191 D C 1.118 177.461 176.300 0.072 0.000 1.229 191 D CA 0.036 54.106 54.000 0.118 0.000 0.895 191 D CB 1.143 41.961 40.800 0.030 0.000 1.046 191 D HN 0.516 nan 8.370 nan 0.000 0.498 192 L N 3.285 124.560 121.223 0.086 0.000 2.129 192 L HA -0.174 4.205 4.340 0.065 0.000 0.212 192 L C 2.359 179.270 176.870 0.069 0.000 1.087 192 L CA 1.042 55.898 54.840 0.028 0.000 0.757 192 L CB -0.200 41.835 42.059 -0.040 0.000 0.896 192 L HN 0.361 nan 8.230 nan 0.000 0.434 193 K N -0.118 120.249 120.400 -0.054 0.000 2.366 193 K HA -0.106 4.253 4.320 0.065 0.000 0.198 193 K C 1.987 178.396 176.600 -0.317 0.000 1.044 193 K CA 1.405 57.425 56.287 -0.446 0.000 0.973 193 K CB 0.137 32.176 32.500 -0.767 0.000 0.767 193 K HN 0.418 nan 8.250 nan 0.000 0.475 194 T N -1.959 112.510 114.554 -0.142 0.000 2.937 194 T HA -0.056 4.333 4.350 0.065 0.000 0.260 194 T C 1.778 176.454 174.700 -0.039 0.000 1.051 194 T CA 0.979 63.021 62.100 -0.097 0.000 1.141 194 T CB -0.118 68.711 68.868 -0.065 0.000 0.879 194 T HN 0.079 nan 8.240 nan 0.000 0.459 195 V N -1.942 117.968 119.914 -0.006 0.000 3.644 195 V HA 0.536 4.695 4.120 0.065 0.000 0.267 195 V C 0.498 176.627 176.094 0.059 0.000 1.277 195 V CA -0.350 61.954 62.300 0.007 0.000 1.096 195 V CB -0.585 31.222 31.823 -0.026 0.000 0.828 195 V HN 0.359 nan 8.190 nan 0.000 0.446 196 L N 1.043 122.348 121.223 0.137 0.000 2.376 196 L HA 0.618 4.996 4.340 0.065 0.000 0.258 196 L C -2.579 174.526 176.870 0.391 0.000 1.013 196 L CA -1.984 52.979 54.840 0.205 0.000 0.822 196 L CB 3.191 45.360 42.059 0.184 0.000 1.388 196 L HN -0.076 nan 8.230 nan 0.000 0.413 197 P HA 0.103 nan 4.420 nan 0.000 0.293 197 P C -0.377 176.911 177.300 -0.020 0.000 1.304 197 P CA -0.342 62.930 63.100 0.286 0.000 0.767 197 P CB 0.488 32.261 31.700 0.121 0.000 1.247 198 E N -0.489 119.350 120.200 -0.601 0.000 2.481 198 E HA 0.007 4.396 4.350 0.065 0.000 0.195 198 E C -0.108 176.155 176.600 -0.562 0.000 1.047 198 E CA 0.570 56.175 56.400 -1.324 0.000 0.867 198 E CB -0.046 28.596 29.700 -1.764 0.000 0.858 198 E HN 0.331 nan 8.360 nan 0.000 0.513 199 K N 1.215 121.448 120.400 -0.280 0.000 2.397 199 K HA 0.410 4.769 4.320 0.065 0.000 0.253 199 K C -0.909 175.691 176.600 -0.001 0.000 0.932 199 K CA -0.755 55.437 56.287 -0.159 0.000 0.795 199 K CB 2.793 35.186 32.500 -0.178 0.000 1.159 199 K HN 0.040 nan 8.250 nan 0.000 0.424 200 V N -1.309 118.617 119.914 0.021 0.000 3.102 200 V HA 0.632 4.791 4.120 0.065 0.000 0.312 200 V C -0.215 175.993 176.094 0.191 0.000 1.135 200 V CA -1.013 61.348 62.300 0.101 0.000 1.022 200 V CB 1.747 33.580 31.823 0.016 0.000 1.056 200 V HN 0.816 nan 8.190 nan 0.000 0.436 201 S N 1.301 117.112 115.700 0.184 0.000 2.610 201 S HA 0.801 5.310 4.470 0.065 0.000 0.273 201 S C -0.074 174.371 174.600 -0.259 0.000 1.274 201 S CA -0.079 58.182 58.200 0.102 0.000 1.023 201 S CB 1.247 64.380 63.200 -0.112 0.000 0.962 201 S HN 2.132 nan 8.310 nan 0.000 0.523 202 V N -0.670 119.091 119.914 -0.254 0.000 2.715 202 V HA 1.043 5.201 4.120 0.065 0.000 0.310 202 V C 0.454 176.329 176.094 -0.364 0.000 1.054 202 V CA 0.229 62.262 62.300 -0.445 0.000 0.928 202 V CB 0.768 32.384 31.823 -0.345 0.000 1.007 202 V HN 1.552 nan 8.190 nan 0.000 0.437 203 G N 2.236 110.534 108.800 -0.837 0.000 2.367 203 G HA2 0.421 4.420 3.960 0.065 0.000 0.272 203 G HA3 0.421 4.420 3.960 0.065 0.000 0.272 203 G C -1.834 172.303 174.900 -1.271 0.000 1.271 203 G CA -0.607 43.920 45.100 -0.955 0.000 0.893 203 G HN 0.836 nan 8.290 nan 0.000 0.485 204 F N 0.236 119.922 119.950 -0.441 0.000 2.563 204 F HA 0.820 5.381 4.527 0.057 0.000 0.316 204 F C 0.457 176.154 175.800 -0.170 0.000 1.076 204 F CA -0.693 57.121 58.000 -0.309 0.000 0.921 204 F CB 2.686 41.377 39.000 -0.515 0.000 1.209 204 F HN 0.539 nan 8.300 nan 0.000 0.462 205 S N 1.391 117.032 115.700 -0.098 0.000 2.536 205 S HA 0.931 5.440 4.470 0.065 0.000 0.287 205 S C -1.334 173.133 174.600 -0.220 0.000 1.101 205 S CA -0.315 57.722 58.200 -0.272 0.000 0.950 205 S CB 1.448 64.164 63.200 -0.806 0.000 1.056 205 S HN 1.024 nan 8.310 nan 0.000 0.481 206 A N 2.411 125.138 122.820 -0.155 0.000 2.549 206 A HA 0.878 5.237 4.320 0.065 0.000 0.297 206 A C -0.441 177.072 177.584 -0.117 0.000 1.061 206 A CA -0.611 51.269 52.037 -0.262 0.000 0.690 206 A CB 1.555 20.328 19.000 -0.378 0.000 1.287 206 A HN 1.158 nan 8.150 nan 0.000 0.402 207 T N -1.163 113.338 114.554 -0.088 0.000 2.896 207 T HA 0.897 5.285 4.350 0.065 0.000 0.297 207 T C -0.232 174.561 174.700 0.155 0.000 1.108 207 T CA -0.073 62.055 62.100 0.047 0.000 1.004 207 T CB 1.623 70.525 68.868 0.057 0.000 1.159 207 T HN 1.745 nan 8.240 nan 0.000 0.499 208 T N -1.550 113.102 114.554 0.163 0.000 2.865 208 T HA 0.669 5.058 4.350 0.065 0.000 0.294 208 T C -1.036 173.802 174.700 0.231 0.000 1.119 208 T CA -0.937 61.262 62.100 0.164 0.000 1.007 208 T CB 2.202 71.115 68.868 0.075 0.000 1.225 208 T HN 0.882 nan 8.240 nan 0.000 0.515 209 W N 0.635 121.876 121.300 -0.100 0.000 3.400 209 W HA 0.605 5.266 4.660 0.002 0.000 0.555 209 W C -1.347 175.081 176.519 -0.152 0.000 1.341 209 W CA -0.956 56.322 57.345 -0.112 0.000 0.877 209 W CB 1.431 30.807 29.460 -0.140 0.000 2.866 209 W HN 0.883 nan 8.180 nan 0.000 0.698 210 N N 0.948 119.267 118.700 -0.635 0.000 2.648 210 N HA 0.121 4.900 4.740 0.065 0.000 0.272 210 N C -2.080 173.201 175.510 -0.382 0.000 1.118 210 N CA -0.751 51.988 53.050 -0.518 0.000 0.973 210 N CB 2.254 40.402 38.487 -0.565 0.000 1.565 210 N HN -0.092 nan 8.380 nan 0.000 0.542 211 P HA 0.001 nan 4.420 nan 0.000 0.229 211 P C -0.447 176.714 177.300 -0.231 0.000 1.160 211 P CA 0.798 63.784 63.100 -0.191 0.000 0.777 211 P CB 0.329 32.071 31.700 0.069 0.000 0.814 212 E N 1.359 121.545 120.200 -0.024 0.000 2.373 212 E HA 0.267 4.656 4.350 0.065 0.000 0.267 212 E C 0.737 177.318 176.600 -0.032 0.000 1.032 212 E CA 0.212 56.617 56.400 0.009 0.000 0.889 212 E CB 0.372 30.057 29.700 -0.025 0.000 0.984 212 E HN 0.283 nan 8.360 nan 0.000 0.425 213 R N 1.116 121.602 120.500 -0.023 0.000 2.765 213 R HA 0.469 4.848 4.340 0.065 0.000 0.277 213 R C -1.484 174.800 176.300 -0.027 0.000 1.028 213 R CA -1.023 55.052 56.100 -0.042 0.000 0.860 213 R CB 1.156 31.365 30.300 -0.151 0.000 1.270 213 R HN 0.616 nan 8.270 nan 0.000 0.484 214 E N 1.126 121.265 120.200 -0.102 0.000 2.416 214 E HA 0.411 4.800 4.350 0.065 0.000 0.280 214 E C -1.258 175.105 176.600 -0.396 0.000 1.055 214 E CA -1.319 54.969 56.400 -0.187 0.000 0.825 214 E CB 1.651 31.253 29.700 -0.163 0.000 1.312 214 E HN 0.584 nan 8.360 nan 0.000 0.452 215 R N 0.544 120.831 120.500 -0.355 0.000 2.539 215 R HA 0.364 4.743 4.340 0.065 0.000 0.275 215 R C -0.799 175.131 176.300 -0.617 0.000 1.077 215 R CA -0.321 55.528 56.100 -0.419 0.000 1.097 215 R CB 0.393 30.523 30.300 -0.284 0.000 1.018 215 R HN 0.517 nan 8.270 nan 0.000 0.483 216 H N 0.440 119.439 119.070 -0.118 0.000 2.970 216 H HA 0.283 4.836 4.556 -0.006 0.000 0.315 216 H C -1.261 173.929 175.328 -0.229 0.000 0.992 216 H CA -0.740 55.241 56.048 -0.111 0.000 1.363 216 H CB 1.157 30.843 29.762 -0.127 0.000 1.532 216 H HN 0.332 nan 8.280 nan 0.000 0.514 217 D N 3.664 123.965 120.400 -0.165 0.000 2.492 217 D HA 0.318 4.997 4.640 0.065 0.000 0.248 217 D C -0.007 175.957 176.300 -0.559 0.000 1.101 217 D CA -0.367 53.438 54.000 -0.326 0.000 0.840 217 D CB 2.400 43.058 40.800 -0.237 0.000 1.209 217 D HN 0.423 nan 8.370 nan 0.000 0.524 218 I N 2.136 122.408 120.570 -0.497 0.000 2.377 218 I HA 0.202 4.411 4.170 0.065 0.000 0.293 218 I C 0.457 176.524 176.117 -0.085 0.000 0.987 218 I CA -0.661 60.388 61.300 -0.417 0.000 1.185 218 I CB 1.224 38.860 38.000 -0.607 0.000 1.341 218 I HN 0.428 nan 8.210 nan 0.000 0.455 219 Y N 2.999 123.543 120.300 0.407 0.000 2.524 219 Y HA 0.125 4.720 4.550 0.074 0.000 0.270 219 Y C 1.155 177.326 175.900 0.451 0.000 1.094 219 Y CA -0.246 58.108 58.100 0.423 0.000 1.276 219 Y CB 0.600 39.218 38.460 0.264 0.000 1.130 219 Y HN 0.661 nan 8.280 nan 0.000 0.536 220 S N -1.699 114.379 115.700 0.630 0.000 2.567 220 S HA 0.492 5.001 4.470 0.065 0.000 0.270 220 S C -2.072 172.949 174.600 0.701 0.000 1.152 220 S CA -0.729 57.708 58.200 0.396 0.000 0.835 220 S CB 2.166 65.560 63.200 0.323 0.000 1.115 220 S HN 0.235 nan 8.310 nan 0.000 0.459 221 W N 2.094 123.641 121.300 0.412 0.000 4.020 221 W HA 0.611 5.320 4.660 0.082 0.000 0.293 221 W C -1.536 175.332 176.519 0.582 0.000 1.236 221 W CA -0.059 57.674 57.345 0.647 0.000 1.265 221 W CB 1.189 31.198 29.460 0.915 0.000 1.248 221 W HN 1.313 nan 8.180 nan 0.000 0.501 222 S N 4.361 120.290 115.700 0.382 0.000 2.568 222 S HA 0.906 5.415 4.470 0.065 0.000 0.293 222 S C -1.543 172.902 174.600 -0.259 0.000 1.089 222 S CA -0.682 57.501 58.200 -0.029 0.000 0.945 222 S CB 2.764 65.970 63.200 0.010 0.000 1.077 222 S HN 0.719 nan 8.310 nan 0.000 0.485 223 F N 0.628 120.022 119.950 -0.926 0.000 2.604 223 F HA 0.607 5.174 4.527 0.066 0.000 0.316 223 F C -1.326 174.025 175.800 -0.749 0.000 1.136 223 F CA 0.003 57.457 58.000 -0.910 0.000 0.989 223 F CB 2.046 40.040 39.000 -1.675 0.000 1.258 223 F HN 0.741 nan 8.300 nan 0.000 0.451 224 T N 3.787 117.847 114.554 -0.823 0.000 2.879 224 T HA 0.584 4.973 4.350 0.065 0.000 0.290 224 T C -1.091 173.273 174.700 -0.560 0.000 0.993 224 T CA -0.783 61.014 62.100 -0.504 0.000 0.975 224 T CB 1.479 70.178 68.868 -0.281 0.000 0.981 224 T HN 0.655 nan 8.240 nan 0.000 0.439 225 S N 1.769 117.309 115.700 -0.268 0.000 2.542 225 S HA 0.855 5.364 4.470 0.065 0.000 0.293 225 S C -0.822 173.798 174.600 0.033 0.000 1.089 225 S CA -0.770 57.397 58.200 -0.055 0.000 0.961 225 S CB 2.060 65.370 63.200 0.183 0.000 1.062 225 S HN 0.487 nan 8.310 nan 0.000 0.483 226 T N 2.672 117.264 114.554 0.063 0.000 2.937 226 T HA 0.514 4.903 4.350 0.065 0.000 0.297 226 T C -1.430 173.322 174.700 0.086 0.000 0.991 226 T CA -0.426 61.707 62.100 0.055 0.000 0.990 226 T CB 1.067 69.948 68.868 0.022 0.000 0.991 226 T HN 0.700 nan 8.240 nan 0.000 0.440 227 L N 3.942 125.214 121.223 0.083 0.000 2.313 227 L HA 0.718 5.097 4.340 0.065 0.000 0.283 227 L C -0.763 176.147 176.870 0.067 0.000 1.013 227 L CA -0.717 54.179 54.840 0.093 0.000 0.816 227 L CB 0.823 42.940 42.059 0.097 0.000 1.236 227 L HN 0.280 nan 8.230 nan 0.000 0.419 228 K N 3.269 123.709 120.400 0.068 0.000 2.322 228 K HA 0.278 4.637 4.320 0.065 0.000 0.283 228 K C 0.578 177.210 176.600 0.053 0.000 1.042 228 K CA -0.028 56.290 56.287 0.051 0.000 0.958 228 K CB 0.760 33.286 32.500 0.044 0.000 0.984 228 K HN 0.467 nan 8.250 nan 0.000 0.473 229 E N 1.427 121.650 120.200 0.039 0.000 2.318 229 E HA 0.052 4.441 4.350 0.065 0.000 0.193 229 E C -1.509 175.111 176.600 0.033 0.000 0.998 229 E CA 0.238 56.659 56.400 0.034 0.000 0.859 229 E CB -0.737 28.977 29.700 0.023 0.000 0.812 229 E HN 0.610 nan 8.360 nan 0.000 0.492 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.115 63.100 0.026 0.000 0.800 230 P CB 0.000 31.711 31.700 0.019 0.000 0.726