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 2jkg_1_A DATA FIRST_RESID 5 DATA SEQUENCE YSWDSYLNDR LLATNQVSGA GLASEEDGVV YACVAQGEES DPNFDKWSLF DATA SEQUENCE YKEDYDIEVE DENGTKTTKT INEGQTILVV FNEGYAPDGV WLGGTKYQFI DATA SEQUENCE NIERDLEFEG YNFDVATCAK LKGGLHLVKV PGGNILVVLY DEEKEQDRGN DATA SEQUENCE SKIAALTFAK ELAES 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 5 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 5 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 6 S N 2.480 117.861 115.700 -0.530 0.000 2.776 6 S HA 0.392 4.961 4.470 0.165 0.000 0.292 6 S C -0.065 174.282 174.600 -0.421 0.000 1.187 6 S CA -0.812 57.170 58.200 -0.363 0.000 0.834 6 S CB 0.791 63.949 63.200 -0.070 0.000 1.199 6 S HN 0.776 nan 8.310 nan 0.000 0.514 7 W N 0.974 122.192 121.300 -0.136 0.000 2.374 7 W HA -0.014 4.763 4.660 0.195 0.000 0.288 7 W C 1.422 177.920 176.519 -0.035 0.000 1.218 7 W CA 1.315 58.637 57.345 -0.038 0.000 1.245 7 W CB -0.262 29.233 29.460 0.058 0.000 1.126 7 W HN 0.730 nan 8.180 nan 0.000 0.545 8 D N -0.612 119.874 120.400 0.143 0.000 2.117 8 D HA -0.162 4.577 4.640 0.165 0.000 0.197 8 D C 2.210 178.522 176.300 0.021 0.000 0.987 8 D CA 1.786 55.814 54.000 0.047 0.000 0.829 8 D CB -0.689 40.125 40.800 0.023 0.000 0.961 8 D HN -0.031 nan 8.370 nan 0.000 0.460 9 S N -0.416 115.262 115.700 -0.036 0.000 2.356 9 S HA -0.180 4.388 4.470 0.165 0.000 0.223 9 S C 1.869 176.495 174.600 0.043 0.000 1.032 9 S CA 0.695 58.878 58.200 -0.028 0.000 1.005 9 S CB -0.478 62.652 63.200 -0.117 0.000 0.867 9 S HN 0.336 nan 8.310 nan 0.000 0.449 10 Y N 2.119 122.364 120.300 -0.091 0.000 2.163 10 Y HA -0.024 4.623 4.550 0.161 0.000 0.288 10 Y C 1.979 178.002 175.900 0.204 0.000 1.136 10 Y CA 1.189 59.331 58.100 0.070 0.000 1.147 10 Y CB -0.388 38.079 38.460 0.012 0.000 0.987 10 Y HN 0.117 nan 8.280 nan 0.000 0.509 11 L N 0.026 121.409 121.223 0.267 0.000 2.046 11 L HA -0.261 4.178 4.340 0.165 0.000 0.208 11 L C 2.451 179.266 176.870 -0.092 0.000 1.077 11 L CA 1.452 56.297 54.840 0.008 0.000 0.747 11 L CB -0.675 41.334 42.059 -0.084 0.000 0.896 11 L HN 0.316 nan 8.230 nan 0.000 0.432 12 N N 0.086 118.762 118.700 -0.040 0.000 2.106 12 N HA -0.182 4.657 4.740 0.165 0.000 0.188 12 N C 1.395 176.880 175.510 -0.043 0.000 1.029 12 N CA 1.648 54.670 53.050 -0.046 0.000 0.848 12 N CB -0.004 38.471 38.487 -0.019 0.000 1.007 12 N HN 0.291 nan 8.380 nan 0.000 0.423 13 D N 0.091 120.470 120.400 -0.035 0.000 2.149 13 D HA -0.044 4.695 4.640 0.165 0.000 0.201 13 D C 1.778 178.041 176.300 -0.062 0.000 0.972 13 D CA 0.792 54.770 54.000 -0.037 0.000 0.835 13 D CB 0.040 40.830 40.800 -0.016 0.000 0.966 13 D HN 0.163 nan 8.370 nan 0.000 0.476 14 R N -0.432 120.009 120.500 -0.099 0.000 2.223 14 R HA 0.189 4.628 4.340 0.165 0.000 0.198 14 R C 1.554 177.874 176.300 0.034 0.000 0.984 14 R CA 0.149 56.217 56.100 -0.053 0.000 1.018 14 R CB 0.040 30.256 30.300 -0.141 0.000 0.945 14 R HN 0.215 nan 8.270 nan 0.000 0.479 15 L N -1.462 119.727 121.223 -0.057 0.000 2.658 15 L HA 0.225 4.664 4.340 0.165 0.000 0.201 15 L C 1.474 178.282 176.870 -0.103 0.000 1.050 15 L CA 0.551 55.318 54.840 -0.122 0.000 0.893 15 L CB -0.595 41.221 42.059 -0.406 0.000 1.503 15 L HN -0.055 nan 8.230 nan 0.000 0.485 16 L N 0.961 122.119 121.223 -0.108 0.000 2.191 16 L HA 0.066 4.505 4.340 0.165 0.000 0.212 16 L C 2.371 179.215 176.870 -0.044 0.000 1.103 16 L CA 1.952 56.749 54.840 -0.071 0.000 0.769 16 L CB -0.790 41.229 42.059 -0.067 0.000 0.908 16 L HN 0.337 nan 8.230 nan 0.000 0.438 17 A N -1.494 121.302 122.820 -0.040 0.000 2.125 17 A HA -0.185 4.234 4.320 0.165 0.000 0.219 17 A C 2.277 179.851 177.584 -0.017 0.000 1.156 17 A CA 1.736 53.759 52.037 -0.024 0.000 0.671 17 A CB -1.089 17.900 19.000 -0.020 0.000 0.794 17 A HN 0.588 nan 8.150 nan 0.000 0.459 18 T N -3.196 111.348 114.554 -0.018 0.000 2.995 18 T HA -0.085 4.364 4.350 0.165 0.000 0.269 18 T C 0.807 175.503 174.700 -0.007 0.000 1.091 18 T CA 1.077 63.172 62.100 -0.008 0.000 1.128 18 T CB -0.813 68.052 68.868 -0.006 0.000 0.891 18 T HN 0.691 nan 8.240 nan 0.000 0.492 19 N N 0.088 118.781 118.700 -0.012 0.000 2.828 19 N HA -0.175 4.664 4.740 0.165 0.000 0.248 19 N C 0.440 175.950 175.510 0.000 0.000 1.044 19 N CA 0.769 53.815 53.050 -0.008 0.000 0.851 19 N CB -0.846 37.637 38.487 -0.007 0.000 1.136 19 N HN 0.349 nan 8.380 nan 0.000 0.572 20 Q N 0.000 119.801 119.800 0.001 0.000 2.356 20 Q HA 0.202 4.641 4.340 0.165 0.000 0.205 20 Q C 0.573 176.594 176.000 0.036 0.000 0.901 20 Q CA 0.652 56.462 55.803 0.011 0.000 0.938 20 Q CB 0.810 29.548 28.738 -0.001 0.000 1.081 20 Q HN 0.498 nan 8.270 nan 0.000 0.517 21 V N -2.184 117.748 119.914 0.030 0.000 2.876 21 V HA 0.570 4.789 4.120 0.165 0.000 0.312 21 V C 0.765 176.883 176.094 0.041 0.000 1.085 21 V CA -0.284 62.050 62.300 0.056 0.000 0.945 21 V CB 2.056 33.900 31.823 0.035 0.000 1.017 21 V HN 0.031 nan 8.190 nan 0.000 0.428 22 S N 1.524 117.259 115.700 0.057 0.000 2.503 22 S HA 0.605 5.173 4.470 0.165 0.000 0.217 22 S C 0.832 175.473 174.600 0.068 0.000 0.999 22 S CA 0.379 58.601 58.200 0.036 0.000 0.914 22 S CB 0.085 63.298 63.200 0.021 0.000 0.782 22 S HN 1.998 nan 8.310 nan 0.000 0.520 23 G N -0.370 108.495 108.800 0.107 0.000 2.632 23 G HA2 0.652 4.711 3.960 0.165 0.000 0.292 23 G HA3 0.652 4.711 3.960 0.165 0.000 0.292 23 G C -1.799 173.244 174.900 0.238 0.000 1.465 23 G CA -0.249 44.992 45.100 0.234 0.000 0.824 23 G HN 0.762 nan 8.290 nan 0.000 0.509 24 A N -0.801 122.072 122.820 0.089 0.000 2.574 24 A HA 1.018 5.437 4.320 0.165 0.000 0.297 24 A C -0.121 177.108 177.584 -0.593 0.000 1.062 24 A CA 0.048 51.995 52.037 -0.150 0.000 0.686 24 A CB 1.901 20.736 19.000 -0.275 0.000 1.285 24 A HN 2.246 nan 8.150 nan 0.000 0.403 25 G N -0.206 108.267 108.800 -0.545 0.000 2.690 25 G HA2 0.629 4.687 3.960 0.165 0.000 0.291 25 G HA3 0.629 4.687 3.960 0.165 0.000 0.291 25 G C -1.756 172.837 174.900 -0.511 0.000 1.403 25 G CA -0.612 44.037 45.100 -0.752 0.000 0.864 25 G HN 0.752 nan 8.290 nan 0.000 0.480 26 L N 0.548 121.364 121.223 -0.678 0.000 2.362 26 L HA 0.781 5.220 4.340 0.165 0.000 0.275 26 L C 0.241 176.562 176.870 -0.914 0.000 0.998 26 L CA -0.846 53.533 54.840 -0.768 0.000 0.820 26 L CB 2.142 43.571 42.059 -1.049 0.000 1.270 26 L HN 0.745 nan 8.230 nan 0.000 0.415 27 A N 1.838 124.413 122.820 -0.408 0.000 2.374 27 A HA 0.698 5.116 4.320 0.165 0.000 0.317 27 A C -0.452 177.201 177.584 0.115 0.000 1.094 27 A CA -0.496 51.485 52.037 -0.093 0.000 0.765 27 A CB 1.923 20.924 19.000 0.002 0.000 1.268 27 A HN 0.544 nan 8.150 nan 0.000 0.438 28 S N -0.330 115.522 115.700 0.253 0.000 2.564 28 S HA 0.128 4.697 4.470 0.165 0.000 0.278 28 S C 1.196 175.833 174.600 0.062 0.000 1.333 28 S CA 0.405 58.695 58.200 0.149 0.000 1.048 28 S CB 0.415 63.672 63.200 0.095 0.000 0.900 28 S HN 0.756 nan 8.310 nan 0.000 0.505 29 E N 2.360 122.570 120.200 0.016 0.000 2.482 29 E HA -0.088 4.361 4.350 0.165 0.000 0.196 29 E C 0.994 177.598 176.600 0.006 0.000 1.047 29 E CA 0.706 57.097 56.400 -0.015 0.000 0.869 29 E CB -0.050 29.614 29.700 -0.059 0.000 0.836 29 E HN 0.705 nan 8.360 nan 0.000 0.520 30 E N 1.466 121.677 120.200 0.017 0.000 2.106 30 E HA -0.166 4.282 4.350 0.165 0.000 0.192 30 E C 1.046 177.664 176.600 0.030 0.000 0.984 30 E CA 1.777 58.188 56.400 0.018 0.000 0.806 30 E CB 0.171 29.878 29.700 0.013 0.000 0.750 30 E HN 0.588 nan 8.360 nan 0.000 0.458 31 D N -3.175 117.253 120.400 0.047 0.000 2.516 31 D HA 0.134 4.873 4.640 0.165 0.000 0.241 31 D C 1.073 177.420 176.300 0.078 0.000 1.246 31 D CA 0.533 54.567 54.000 0.057 0.000 0.808 31 D CB 0.029 40.866 40.800 0.062 0.000 1.147 31 D HN 0.142 nan 8.370 nan 0.000 0.527 32 G N 0.440 109.290 108.800 0.083 0.000 2.168 32 G HA2 -0.241 3.817 3.960 0.165 0.000 0.257 32 G HA3 -0.241 3.817 3.960 0.165 0.000 0.257 32 G C 0.072 175.051 174.900 0.132 0.000 0.997 32 G CA 0.497 45.657 45.100 0.099 0.000 0.708 32 G HN 0.426 nan 8.290 nan 0.000 0.520 33 V N 0.810 120.816 119.914 0.153 0.000 2.439 33 V HA 0.462 4.681 4.120 0.165 0.000 0.282 33 V C 1.074 177.293 176.094 0.209 0.000 1.039 33 V CA -0.780 61.649 62.300 0.215 0.000 0.913 33 V CB 1.858 33.821 31.823 0.233 0.000 0.983 33 V HN 0.228 nan 8.190 nan 0.000 0.460 34 V N 6.526 126.585 119.914 0.241 0.000 2.479 34 V HA 0.011 4.230 4.120 0.165 0.000 0.281 34 V C 0.652 176.888 176.094 0.237 0.000 1.031 34 V CA 0.263 62.645 62.300 0.137 0.000 1.038 34 V CB -0.133 31.808 31.823 0.197 0.000 0.981 34 V HN 0.980 nan 8.190 nan 0.000 0.478 35 Y N 3.036 123.409 120.300 0.122 0.000 2.442 35 Y HA 0.795 5.436 4.550 0.152 0.000 0.250 35 Y C 0.501 176.550 175.900 0.249 0.000 1.113 35 Y CA -0.170 58.015 58.100 0.141 0.000 1.273 35 Y CB 0.226 38.691 38.460 0.008 0.000 1.138 35 Y HN 0.536 nan 8.280 nan 0.000 0.522 36 A N 0.581 123.289 122.820 -0.186 0.000 2.547 36 A HA 0.771 5.190 4.320 0.165 0.000 0.297 36 A C -1.013 176.217 177.584 -0.590 0.000 1.056 36 A CA -0.354 51.577 52.037 -0.176 0.000 0.688 36 A CB 0.661 19.608 19.000 -0.089 0.000 1.282 36 A HN 0.829 nan 8.150 nan 0.000 0.400 37 C N 0.267 119.145 119.300 -0.705 0.000 3.285 37 C HA 0.933 5.491 4.460 0.165 0.000 0.325 37 C C -0.748 173.854 174.990 -0.647 0.000 1.304 37 C CA -0.168 58.264 59.018 -0.976 0.000 1.319 37 C CB 0.791 27.501 27.740 -1.718 0.000 1.640 37 C HN 2.097 nan 8.230 nan 0.000 0.477 38 V N -1.028 118.568 119.914 -0.530 0.000 2.962 38 V HA 1.058 5.276 4.120 0.165 0.000 0.313 38 V C -0.196 175.854 176.094 -0.074 0.000 1.099 38 V CA -0.046 62.112 62.300 -0.238 0.000 0.971 38 V CB 1.191 32.921 31.823 -0.155 0.000 1.028 38 V HN 2.445 nan 8.190 nan 0.000 0.430 39 A N 2.019 124.871 122.820 0.054 0.000 2.549 39 A HA 0.702 5.121 4.320 0.165 0.000 0.297 39 A C -0.635 176.982 177.584 0.054 0.000 1.061 39 A CA -0.845 51.289 52.037 0.162 0.000 0.690 39 A CB 1.630 20.888 19.000 0.430 0.000 1.287 39 A HN 0.945 nan 8.150 nan 0.000 0.402 40 Q N 0.039 119.831 119.800 -0.014 0.000 2.349 40 Q HA 0.413 4.852 4.340 0.165 0.000 0.287 40 Q C 0.482 176.308 176.000 -0.290 0.000 1.044 40 Q CA 1.484 57.221 55.803 -0.109 0.000 0.918 40 Q CB 0.690 29.370 28.738 -0.097 0.000 1.242 40 Q HN 1.494 nan 8.270 nan 0.000 0.405 41 G N 1.116 109.760 108.800 -0.259 0.000 2.352 41 G HA2 -0.030 4.029 3.960 0.165 0.000 0.305 41 G HA3 -0.030 4.029 3.960 0.165 0.000 0.305 41 G C -1.214 173.592 174.900 -0.156 0.000 1.537 41 G CA -0.932 43.951 45.100 -0.361 0.000 0.959 41 G HN 0.572 nan 8.290 nan 0.000 0.668 42 E N 0.834 120.960 120.200 -0.123 0.000 2.325 42 E HA 0.106 4.555 4.350 0.165 0.000 0.295 42 E C 0.351 176.956 176.600 0.008 0.000 1.461 42 E CA -0.408 55.966 56.400 -0.043 0.000 1.698 42 E CB 0.634 30.312 29.700 -0.035 0.000 1.496 42 E HN 0.619 nan 8.360 nan 0.000 0.474 43 E N 1.749 121.971 120.200 0.037 0.000 3.131 43 E HA -0.098 4.350 4.350 0.165 0.000 0.258 43 E C -0.793 175.833 176.600 0.044 0.000 0.901 43 E CA 0.471 56.913 56.400 0.069 0.000 0.964 43 E CB 0.345 30.088 29.700 0.071 0.000 0.903 43 E HN 0.120 nan 8.360 nan 0.000 0.537 44 S N 4.668 120.396 115.700 0.047 0.000 2.718 44 S HA 0.066 4.635 4.470 0.165 0.000 0.294 44 S C -0.904 173.726 174.600 0.049 0.000 1.157 44 S CA -0.971 57.267 58.200 0.064 0.000 1.121 44 S CB 1.143 64.382 63.200 0.065 0.000 1.015 44 S HN 0.690 nan 8.310 nan 0.000 0.479 45 D N 3.310 123.738 120.400 0.047 0.000 7.932 45 D HA -0.124 4.615 4.640 0.165 0.000 0.126 45 D C -1.764 174.592 176.300 0.094 0.000 1.199 45 D CA -0.185 53.856 54.000 0.067 0.000 0.846 45 D CB 0.404 41.245 40.800 0.069 0.000 1.666 45 D HN 0.214 nan 8.370 nan 0.000 0.958 46 P HA 0.017 nan 4.420 nan 0.000 0.237 46 P C 0.459 177.807 177.300 0.079 0.000 1.178 46 P CA 0.554 63.693 63.100 0.065 0.000 0.766 46 P CB 0.394 32.124 31.700 0.050 0.000 0.876 47 N N -3.142 115.623 118.700 0.108 0.000 2.036 47 N HA 0.090 4.929 4.740 0.165 0.000 0.228 47 N C -0.633 174.975 175.510 0.164 0.000 1.368 47 N CA -0.234 52.878 53.050 0.103 0.000 0.846 47 N CB 0.315 38.859 38.487 0.095 0.000 1.145 47 N HN -0.024 nan 8.380 nan 0.000 0.502 48 F N 1.955 121.926 119.950 0.035 0.000 2.412 48 F HA 0.296 4.921 4.527 0.164 0.000 0.348 48 F C 0.292 176.127 175.800 0.059 0.000 1.102 48 F CA -0.573 57.450 58.000 0.038 0.000 1.196 48 F CB 0.836 39.852 39.000 0.027 0.000 1.144 48 F HN -0.166 nan 8.300 nan 0.000 0.541 49 D N 5.243 125.061 120.400 -0.970 0.000 2.441 49 D HA 0.114 4.853 4.640 0.165 0.000 0.287 49 D C 0.800 176.657 176.300 -0.738 0.000 1.198 49 D CA -0.236 53.426 54.000 -0.563 0.000 0.894 49 D CB 0.561 41.165 40.800 -0.328 0.000 1.070 49 D HN 0.695 nan 8.370 nan 0.000 0.499 50 K N 0.576 120.698 120.400 -0.464 0.000 2.097 50 K HA -0.136 4.283 4.320 0.165 0.000 0.206 50 K C 1.435 177.994 176.600 -0.068 0.000 1.049 50 K CA 0.734 56.896 56.287 -0.209 0.000 0.933 50 K CB -0.240 32.212 32.500 -0.080 0.000 0.717 50 K HN 0.269 nan 8.250 nan 0.000 0.442 51 W N 2.621 123.940 121.300 0.032 0.000 2.392 51 W HA -0.138 4.612 4.660 0.151 0.000 0.279 51 W C 2.577 179.169 176.519 0.122 0.000 1.225 51 W CA 1.603 59.023 57.345 0.124 0.000 1.233 51 W CB -0.125 29.380 29.460 0.075 0.000 1.122 51 W HN 0.325 nan 8.180 nan 0.000 0.561 52 S N -0.106 115.698 115.700 0.174 0.000 2.507 52 S HA -0.101 4.468 4.470 0.165 0.000 0.235 52 S C 1.498 176.112 174.600 0.024 0.000 0.988 52 S CA 0.855 59.105 58.200 0.084 0.000 0.944 52 S CB -0.652 62.535 63.200 -0.021 0.000 0.762 52 S HN 0.339 nan 8.310 nan 0.000 0.526 53 L N -1.427 119.780 121.223 -0.027 0.000 2.446 53 L HA 0.330 4.769 4.340 0.165 0.000 0.219 53 L C 1.202 177.824 176.870 -0.413 0.000 1.116 53 L CA 0.628 55.321 54.840 -0.244 0.000 0.844 53 L CB -0.158 41.660 42.059 -0.402 0.000 0.970 53 L HN 0.289 nan 8.230 nan 0.000 0.457 54 F N -2.170 117.840 119.950 0.101 0.000 2.767 54 F HA 0.233 4.848 4.527 0.147 0.000 0.323 54 F C -0.011 175.995 175.800 0.343 0.000 1.091 54 F CA -0.500 57.581 58.000 0.137 0.000 1.192 54 F CB 0.670 39.649 39.000 -0.034 0.000 1.056 54 F HN -0.165 nan 8.300 nan 0.000 0.571 55 Y N 0.914 121.430 120.300 0.361 0.000 2.436 55 Y HA 0.517 5.158 4.550 0.152 0.000 0.327 55 Y C -1.312 174.712 175.900 0.206 0.000 1.138 55 Y CA -1.587 56.706 58.100 0.322 0.000 1.042 55 Y CB 1.312 40.026 38.460 0.422 0.000 1.302 55 Y HN -0.126 nan 8.280 nan 0.000 0.439 56 K N 5.540 125.599 120.400 -0.567 0.000 2.588 56 K HA 0.266 4.685 4.320 0.165 0.000 0.250 56 K C -1.247 175.011 176.600 -0.570 0.000 0.972 56 K CA -0.663 55.322 56.287 -0.504 0.000 0.821 56 K CB 1.423 33.797 32.500 -0.210 0.000 1.249 56 K HN 0.837 nan 8.250 nan 0.000 0.442 57 E N 2.693 122.593 120.200 -0.500 0.000 2.404 57 E HA 0.058 4.507 4.350 0.165 0.000 0.261 57 E C -0.757 175.855 176.600 0.020 0.000 1.074 57 E CA -0.554 55.727 56.400 -0.199 0.000 0.917 57 E CB 0.450 30.144 29.700 -0.009 0.000 0.965 57 E HN 0.314 nan 8.360 nan 0.000 0.433 58 D N 1.485 121.882 120.400 -0.006 0.000 2.571 58 D HA -0.006 4.733 4.640 0.165 0.000 0.231 58 D C -0.728 175.588 176.300 0.026 0.000 1.133 58 D CA 0.915 54.879 54.000 -0.061 0.000 0.862 58 D CB -0.072 40.666 40.800 -0.103 0.000 1.179 58 D HN 0.431 nan 8.370 nan 0.000 0.474 59 Y N -1.615 118.593 120.300 -0.154 0.000 2.562 59 Y HA 0.522 5.169 4.550 0.162 0.000 0.345 59 Y C -0.885 174.906 175.900 -0.182 0.000 1.045 59 Y CA -1.465 56.546 58.100 -0.149 0.000 1.028 59 Y CB 1.278 39.650 38.460 -0.147 0.000 1.297 59 Y HN -0.038 nan 8.280 nan 0.000 0.463 60 D N 3.496 123.869 120.400 -0.044 0.000 2.210 60 D HA 0.482 5.221 4.640 0.165 0.000 0.249 60 D C -0.150 176.118 176.300 -0.053 0.000 1.062 60 D CA -0.119 53.818 54.000 -0.106 0.000 0.891 60 D CB 1.867 42.631 40.800 -0.060 0.000 1.186 60 D HN 0.770 nan 8.370 nan 0.000 0.432 61 I N -2.423 118.075 120.570 -0.120 0.000 2.740 61 I HA 0.541 4.810 4.170 0.165 0.000 0.303 61 I C -0.306 175.789 176.117 -0.037 0.000 1.044 61 I CA -1.020 60.244 61.300 -0.060 0.000 1.064 61 I CB 2.473 40.396 38.000 -0.128 0.000 1.249 61 I HN 0.081 nan 8.210 nan 0.000 0.433 62 E N 3.544 123.747 120.200 0.004 0.000 2.216 62 E HA 0.595 5.044 4.350 0.165 0.000 0.279 62 E C -1.515 175.102 176.600 0.029 0.000 0.997 62 E CA -0.721 55.684 56.400 0.009 0.000 0.817 62 E CB 1.912 31.620 29.700 0.013 0.000 1.096 62 E HN 0.572 nan 8.360 nan 0.000 0.393 63 V N 3.735 123.663 119.914 0.023 0.000 2.604 63 V HA 0.361 4.580 4.120 0.165 0.000 0.305 63 V C -0.450 175.660 176.094 0.027 0.000 1.043 63 V CA -0.844 61.478 62.300 0.037 0.000 0.888 63 V CB 1.691 33.536 31.823 0.038 0.000 0.995 63 V HN 0.735 nan 8.190 nan 0.000 0.429 64 E N 2.592 122.810 120.200 0.030 0.000 2.176 64 E HA 0.437 4.886 4.350 0.165 0.000 0.267 64 E C -1.132 175.480 176.600 0.021 0.000 0.893 64 E CA -0.646 55.767 56.400 0.021 0.000 0.761 64 E CB 1.630 31.340 29.700 0.017 0.000 1.133 64 E HN 0.945 nan 8.360 nan 0.000 0.409 65 D N 2.725 123.134 120.400 0.016 0.000 2.478 65 D HA 0.014 4.753 4.640 0.165 0.000 0.269 65 D C 0.640 176.946 176.300 0.010 0.000 1.232 65 D CA -0.211 53.797 54.000 0.014 0.000 1.059 65 D CB 0.607 41.414 40.800 0.011 0.000 1.104 65 D HN 0.287 nan 8.370 nan 0.000 0.566 66 E N -0.576 119.628 120.200 0.008 0.000 2.478 66 E HA -0.057 4.392 4.350 0.165 0.000 0.198 66 E C 0.594 177.196 176.600 0.004 0.000 1.046 66 E CA 0.300 56.703 56.400 0.005 0.000 0.870 66 E CB -0.373 29.330 29.700 0.004 0.000 0.818 66 E HN 0.423 nan 8.360 nan 0.000 0.527 67 N N 0.258 118.960 118.700 0.004 0.000 2.412 67 N HA 0.013 4.852 4.740 0.165 0.000 0.184 67 N C 1.200 176.712 175.510 0.003 0.000 1.101 67 N CA 0.875 53.926 53.050 0.003 0.000 0.881 67 N CB 0.936 39.424 38.487 0.002 0.000 0.969 67 N HN 0.303 nan 8.380 nan 0.000 0.459 68 G N 0.427 109.230 108.800 0.004 0.000 2.157 68 G HA2 -0.256 3.803 3.960 0.165 0.000 0.248 68 G HA3 -0.256 3.803 3.960 0.165 0.000 0.248 68 G C 0.011 174.913 174.900 0.005 0.000 0.979 68 G CA 0.275 45.377 45.100 0.005 0.000 0.650 68 G HN 0.298 nan 8.290 nan 0.000 0.529 69 T N 1.687 116.244 114.554 0.005 0.000 2.779 69 T HA 0.431 4.880 4.350 0.165 0.000 0.296 69 T C 0.426 175.130 174.700 0.006 0.000 0.938 69 T CA 0.313 62.415 62.100 0.004 0.000 1.119 69 T CB 0.990 69.860 68.868 0.003 0.000 0.891 69 T HN 0.340 nan 8.240 nan 0.000 0.526 70 K N 3.217 123.620 120.400 0.004 0.000 2.234 70 K HA 0.488 4.907 4.320 0.165 0.000 0.277 70 K C 0.551 177.152 176.600 0.001 0.000 1.038 70 K CA -0.629 55.660 56.287 0.005 0.000 0.888 70 K CB 1.082 33.585 32.500 0.005 0.000 1.091 70 K HN 0.744 nan 8.250 nan 0.000 0.467 71 T N -1.310 113.245 114.554 0.001 0.000 2.864 71 T HA 0.470 4.918 4.350 0.165 0.000 0.289 71 T C -0.251 174.442 174.700 -0.011 0.000 1.082 71 T CA -0.772 61.325 62.100 -0.006 0.000 1.009 71 T CB 1.759 70.623 68.868 -0.008 0.000 1.234 71 T HN 0.249 nan 8.240 nan 0.000 0.526 72 T N 1.587 116.128 114.554 -0.022 0.000 2.807 72 T HA 0.607 5.056 4.350 0.165 0.000 0.279 72 T C -0.751 173.915 174.700 -0.056 0.000 0.993 72 T CA -0.779 61.300 62.100 -0.036 0.000 0.970 72 T CB 1.138 69.987 68.868 -0.032 0.000 0.950 72 T HN 0.578 nan 8.240 nan 0.000 0.441 73 K N 1.801 122.149 120.400 -0.087 0.000 2.378 73 K HA 0.533 4.952 4.320 0.165 0.000 0.252 73 K C -0.590 175.895 176.600 -0.193 0.000 0.931 73 K CA -0.780 55.432 56.287 -0.125 0.000 0.794 73 K CB 1.884 34.304 32.500 -0.132 0.000 1.181 73 K HN 0.455 nan 8.250 nan 0.000 0.425 74 T N 3.331 117.769 114.554 -0.193 0.000 2.749 74 T HA 0.289 4.738 4.350 0.165 0.000 0.295 74 T C 0.108 174.584 174.700 -0.373 0.000 0.936 74 T CA -0.494 61.450 62.100 -0.259 0.000 1.060 74 T CB 0.274 69.038 68.868 -0.174 0.000 0.904 74 T HN 0.217 nan 8.240 nan 0.000 0.500 75 I N 4.318 124.508 120.570 -0.633 0.000 2.315 75 I HA 0.251 4.520 4.170 0.165 0.000 0.291 75 I C 0.514 176.281 176.117 -0.584 0.000 1.006 75 I CA -0.672 60.166 61.300 -0.771 0.000 1.265 75 I CB 0.843 37.994 38.000 -1.414 0.000 1.387 75 I HN 0.604 nan 8.210 nan 0.000 0.475 76 N N 6.439 124.945 118.700 -0.323 0.000 2.469 76 N HA 0.157 4.996 4.740 0.165 0.000 0.253 76 N C 0.742 176.196 175.510 -0.094 0.000 0.970 76 N CA -0.214 52.729 53.050 -0.178 0.000 0.940 76 N CB 1.428 39.858 38.487 -0.095 0.000 1.128 76 N HN 0.496 nan 8.380 nan 0.000 0.503 77 E N 2.311 122.489 120.200 -0.037 0.000 2.110 77 E HA -0.127 4.322 4.350 0.165 0.000 0.193 77 E C 1.609 178.270 176.600 0.102 0.000 0.988 77 E CA 1.237 57.688 56.400 0.084 0.000 0.804 77 E CB 0.049 29.841 29.700 0.154 0.000 0.745 77 E HN 0.784 nan 8.360 nan 0.000 0.458 78 G N 1.343 110.197 108.800 0.091 0.000 2.418 78 G HA2 -0.273 3.786 3.960 0.165 0.000 0.217 78 G HA3 -0.273 3.786 3.960 0.165 0.000 0.217 78 G C 1.530 176.473 174.900 0.073 0.000 1.158 78 G CA 0.408 45.568 45.100 0.101 0.000 0.771 78 G HN 0.103 nan 8.290 nan 0.000 0.545 79 Q N 0.445 120.271 119.800 0.043 0.000 2.170 79 Q HA -0.106 4.333 4.340 0.165 0.000 0.203 79 Q C 2.857 178.874 176.000 0.029 0.000 0.976 79 Q CA 1.755 57.574 55.803 0.026 0.000 0.858 79 Q CB -0.904 27.834 28.738 0.000 0.000 0.907 79 Q HN 0.706 nan 8.270 nan 0.000 0.433 80 T N -2.109 112.475 114.554 0.051 0.000 2.995 80 T HA 0.024 4.472 4.350 0.165 0.000 0.269 80 T C 1.961 176.676 174.700 0.026 0.000 1.091 80 T CA 0.410 62.549 62.100 0.065 0.000 1.128 80 T CB -0.156 68.816 68.868 0.173 0.000 0.891 80 T HN 0.137 nan 8.240 nan 0.000 0.492 81 I N 0.595 121.200 120.570 0.057 0.000 2.233 81 I HA 0.002 4.271 4.170 0.165 0.000 0.243 81 I C 2.479 178.665 176.117 0.115 0.000 1.093 81 I CA 1.007 62.352 61.300 0.075 0.000 1.380 81 I CB -0.216 37.865 38.000 0.136 0.000 1.067 81 I HN 0.220 nan 8.210 nan 0.000 0.413 82 L N -0.219 121.068 121.223 0.106 0.000 2.093 82 L HA -0.169 4.270 4.340 0.165 0.000 0.208 82 L C 2.620 179.515 176.870 0.041 0.000 1.085 82 L CA 0.782 55.696 54.840 0.122 0.000 0.755 82 L CB -0.578 41.522 42.059 0.069 0.000 0.904 82 L HN 0.153 nan 8.230 nan 0.000 0.435 83 V N -0.440 119.444 119.914 -0.050 0.000 2.490 83 V HA -0.210 4.009 4.120 0.165 0.000 0.250 83 V C 2.372 178.289 176.094 -0.296 0.000 1.061 83 V CA 1.439 63.647 62.300 -0.154 0.000 1.064 83 V CB 0.262 32.006 31.823 -0.131 0.000 0.670 83 V HN 0.188 nan 8.190 nan 0.000 0.461 84 V N -0.412 119.290 119.914 -0.354 0.000 2.358 84 V HA -0.185 4.034 4.120 0.165 0.000 0.246 84 V C 2.182 177.969 176.094 -0.512 0.000 1.047 84 V CA 2.460 64.378 62.300 -0.636 0.000 1.035 84 V CB -0.736 30.543 31.823 -0.906 0.000 0.658 84 V HN 0.559 nan 8.190 nan 0.000 0.452 85 F N 0.619 120.465 119.950 -0.174 0.000 2.163 85 F HA -0.065 4.465 4.527 0.006 0.000 0.297 85 F C 2.352 178.097 175.800 -0.092 0.000 1.094 85 F CA 1.295 59.240 58.000 -0.092 0.000 1.290 85 F CB -0.634 38.338 39.000 -0.046 0.000 1.017 85 F HN 0.193 nan 8.300 nan 0.000 0.483 86 N N -0.238 118.495 118.700 0.055 0.000 2.250 86 N HA -0.093 4.746 4.740 0.165 0.000 0.181 86 N C 1.496 176.948 175.510 -0.096 0.000 1.017 86 N CA 1.161 54.205 53.050 -0.009 0.000 0.866 86 N CB -0.114 38.360 38.487 -0.022 0.000 0.985 86 N HN 0.293 nan 8.380 nan 0.000 0.429 87 E N -1.423 118.630 120.200 -0.244 0.000 2.421 87 E HA 0.208 4.657 4.350 0.165 0.000 0.209 87 E C 0.849 177.202 176.600 -0.412 0.000 0.871 87 E CA 0.474 56.624 56.400 -0.416 0.000 1.064 87 E CB 0.636 29.831 29.700 -0.843 0.000 1.075 87 E HN 0.263 nan 8.360 nan 0.000 0.513 88 G N 1.501 110.092 108.800 -0.349 0.000 2.141 88 G HA2 -0.259 3.800 3.960 0.165 0.000 0.242 88 G HA3 -0.259 3.800 3.960 0.165 0.000 0.242 88 G C -0.112 174.806 174.900 0.030 0.000 0.982 88 G CA 0.686 45.718 45.100 -0.113 0.000 0.662 88 G HN 0.252 nan 8.290 nan 0.000 0.527 89 Y N -3.511 116.734 120.300 -0.092 0.000 2.670 89 Y HA 0.809 5.468 4.550 0.182 0.000 0.334 89 Y C -0.378 175.417 175.900 -0.174 0.000 1.185 89 Y CA -2.014 56.069 58.100 -0.028 0.000 1.053 89 Y CB 0.842 39.357 38.460 0.093 0.000 1.298 89 Y HN 1.025 nan 8.280 nan 0.000 0.459 90 A N 1.891 124.835 122.820 0.207 0.000 2.409 90 A HA 0.648 5.067 4.320 0.165 0.000 0.300 90 A C -2.544 175.179 177.584 0.232 0.000 1.273 90 A CA -1.701 50.408 52.037 0.120 0.000 0.774 90 A CB 0.646 19.660 19.000 0.022 0.000 1.144 90 A HN 0.624 nan 8.150 nan 0.000 0.472 91 P HA -0.045 nan 4.420 nan 0.000 0.222 91 P C 0.111 177.500 177.300 0.148 0.000 1.147 91 P CA 1.304 64.513 63.100 0.180 0.000 0.790 91 P CB 0.401 32.200 31.700 0.165 0.000 0.780 92 D N -1.814 118.695 120.400 0.182 0.000 2.563 92 D HA 0.271 5.010 4.640 0.165 0.000 0.237 92 D C 0.943 177.457 176.300 0.356 0.000 1.282 92 D CA 0.362 54.511 54.000 0.247 0.000 0.816 92 D CB 0.841 41.774 40.800 0.221 0.000 1.066 92 D HN 0.043 nan 8.370 nan 0.000 0.501 93 G N 0.492 109.429 108.800 0.228 0.000 2.782 93 G HA2 -0.221 3.838 3.960 0.165 0.000 0.228 93 G HA3 -0.221 3.838 3.960 0.165 0.000 0.228 93 G C -0.445 174.560 174.900 0.176 0.000 1.372 93 G CA -0.630 44.556 45.100 0.143 0.000 0.862 93 G HN 0.112 nan 8.290 nan 0.000 0.547 94 V N 0.340 120.297 119.914 0.072 0.000 2.398 94 V HA 0.647 4.866 4.120 0.165 0.000 0.286 94 V C -0.413 175.755 176.094 0.123 0.000 1.026 94 V CA -0.173 62.200 62.300 0.122 0.000 0.868 94 V CB 1.337 33.184 31.823 0.040 0.000 0.982 94 V HN 0.620 nan 8.190 nan 0.000 0.443 95 W N 5.504 126.882 121.300 0.130 0.000 2.529 95 W HA 0.751 5.500 4.660 0.147 0.000 0.321 95 W C -0.679 175.943 176.519 0.172 0.000 1.047 95 W CA -0.603 56.854 57.345 0.186 0.000 1.216 95 W CB 1.649 31.204 29.460 0.158 0.000 1.357 95 W HN 0.354 nan 8.180 nan 0.000 0.489 96 L N 2.935 124.405 121.223 0.411 0.000 2.439 96 L HA 0.685 5.124 4.340 0.165 0.000 0.270 96 L C 0.600 177.600 176.870 0.217 0.000 0.972 96 L CA -0.045 54.949 54.840 0.257 0.000 0.836 96 L CB 1.661 43.772 42.059 0.087 0.000 1.255 96 L HN 0.745 nan 8.230 nan 0.000 0.404 97 G N 3.248 112.150 108.800 0.170 0.000 2.283 97 G HA2 0.019 4.078 3.960 0.165 0.000 0.280 97 G HA3 0.019 4.078 3.960 0.165 0.000 0.280 97 G C 1.033 175.956 174.900 0.039 0.000 1.029 97 G CA 0.832 45.984 45.100 0.087 0.000 0.840 97 G HN 2.125 nan 8.290 nan 0.000 0.505 98 G N -2.795 106.067 108.800 0.103 0.000 2.176 98 G HA2 -0.053 4.006 3.960 0.165 0.000 0.253 98 G HA3 -0.053 4.006 3.960 0.165 0.000 0.253 98 G C 0.295 175.321 174.900 0.211 0.000 0.979 98 G CA 0.813 45.911 45.100 -0.003 0.000 0.641 98 G HN 1.669 nan 8.290 nan 0.000 0.530 99 T N 0.940 115.599 114.554 0.175 0.000 2.779 99 T HA 0.520 4.969 4.350 0.165 0.000 0.280 99 T C 0.010 174.541 174.700 -0.283 0.000 0.987 99 T CA -0.448 61.599 62.100 -0.088 0.000 0.966 99 T CB 2.003 70.733 68.868 -0.229 0.000 0.933 99 T HN 0.357 nan 8.240 nan 0.000 0.442 100 K N 3.194 123.126 120.400 -0.779 0.000 2.297 100 K HA 0.322 4.740 4.320 0.165 0.000 0.286 100 K C -1.225 174.924 176.600 -0.751 0.000 1.053 100 K CA -0.319 55.263 56.287 -1.175 0.000 0.940 100 K CB 0.425 31.994 32.500 -1.550 0.000 1.019 100 K HN 0.576 nan 8.250 nan 0.000 0.475 101 Y N 1.753 121.777 120.300 -0.461 0.000 2.446 101 Y HA 0.158 4.818 4.550 0.182 0.000 0.338 101 Y C 0.041 175.826 175.900 -0.192 0.000 1.055 101 Y CA -0.967 56.974 58.100 -0.265 0.000 1.101 101 Y CB 1.800 40.150 38.460 -0.184 0.000 1.221 101 Y HN 0.520 nan 8.280 nan 0.000 0.460 102 Q N 2.602 122.418 119.800 0.027 0.000 2.294 102 Q HA 0.246 4.684 4.340 0.165 0.000 0.257 102 Q C -1.302 174.770 176.000 0.121 0.000 0.955 102 Q CA -0.521 55.306 55.803 0.041 0.000 0.936 102 Q CB 0.396 29.129 28.738 -0.008 0.000 1.188 102 Q HN 0.529 nan 8.270 nan 0.000 0.420 103 F N 6.654 126.602 119.950 -0.003 0.000 2.533 103 F HA 0.138 4.782 4.527 0.194 0.000 0.378 103 F C -0.205 175.597 175.800 0.002 0.000 1.070 103 F CA -0.207 57.790 58.000 -0.006 0.000 1.172 103 F CB 0.391 39.389 39.000 -0.003 0.000 1.085 103 F HN 0.703 nan 8.300 nan 0.000 0.552 104 I N 3.853 124.224 120.570 -0.332 0.000 3.172 104 I HA 0.126 4.395 4.170 0.165 0.000 0.278 104 I C 0.156 175.977 176.117 -0.492 0.000 1.174 104 I CA 0.379 61.471 61.300 -0.347 0.000 1.445 104 I CB -0.984 36.949 38.000 -0.111 0.000 1.175 104 I HN 0.609 nan 8.210 nan 0.000 0.447 105 N N -0.209 118.205 118.700 -0.477 0.000 2.636 105 N HA 0.466 5.305 4.740 0.165 0.000 0.261 105 N C -1.714 173.806 175.510 0.016 0.000 1.195 105 N CA -0.430 52.470 53.050 -0.249 0.000 0.902 105 N CB 2.411 40.853 38.487 -0.075 0.000 1.627 105 N HN 0.035 nan 8.380 nan 0.000 0.491 106 I N 0.946 121.578 120.570 0.103 0.000 2.647 106 I HA 0.531 4.800 4.170 0.165 0.000 0.295 106 I C -1.210 174.980 176.117 0.122 0.000 1.078 106 I CA -0.459 60.947 61.300 0.177 0.000 1.048 106 I CB 1.503 39.636 38.000 0.223 0.000 1.239 106 I HN 0.408 nan 8.210 nan 0.000 0.421 107 E N 6.999 127.277 120.200 0.130 0.000 2.210 107 E HA 0.457 4.906 4.350 0.165 0.000 0.266 107 E C -1.254 175.436 176.600 0.149 0.000 0.883 107 E CA -0.827 55.645 56.400 0.121 0.000 0.761 107 E CB 2.206 31.973 29.700 0.111 0.000 1.156 107 E HN 0.463 nan 8.360 nan 0.000 0.412 108 R N 1.802 122.380 120.500 0.129 0.000 2.407 108 R HA 0.236 4.675 4.340 0.165 0.000 0.303 108 R C -0.400 175.966 176.300 0.110 0.000 0.981 108 R CA -0.559 55.622 56.100 0.135 0.000 0.905 108 R CB 0.569 30.937 30.300 0.113 0.000 1.099 108 R HN 0.466 nan 8.270 nan 0.000 0.459 109 D N 1.122 121.588 120.400 0.110 0.000 2.772 109 D HA -0.196 4.543 4.640 0.165 0.000 0.233 109 D C -0.036 176.313 176.300 0.083 0.000 1.143 109 D CA 0.724 54.765 54.000 0.068 0.000 0.700 109 D CB -0.837 39.986 40.800 0.040 0.000 1.076 109 D HN 0.488 nan 8.370 nan 0.000 0.430 110 L N 0.710 122.013 121.223 0.134 0.000 2.513 110 L HA 0.018 4.457 4.340 0.165 0.000 0.272 110 L C 0.609 177.586 176.870 0.178 0.000 1.187 110 L CA 0.280 55.212 54.840 0.154 0.000 0.895 110 L CB 0.368 42.537 42.059 0.183 0.000 1.147 110 L HN -0.044 nan 8.230 nan 0.000 0.483 111 E N 6.018 126.308 120.200 0.151 0.000 2.194 111 E HA 0.184 4.633 4.350 0.165 0.000 0.284 111 E C -1.231 175.534 176.600 0.276 0.000 1.035 111 E CA -0.174 56.318 56.400 0.152 0.000 0.836 111 E CB 1.150 30.893 29.700 0.072 0.000 1.070 111 E HN 0.458 nan 8.360 nan 0.000 0.401 112 F N 2.870 122.917 119.950 0.161 0.000 2.610 112 F HA 0.158 4.787 4.527 0.171 0.000 0.355 112 F C -0.305 175.632 175.800 0.229 0.000 1.140 112 F CA -0.705 57.418 58.000 0.206 0.000 1.037 112 F CB 0.504 39.685 39.000 0.302 0.000 1.287 112 F HN 0.517 nan 8.300 nan 0.000 0.457 113 E N 3.803 123.857 120.200 -0.242 0.000 2.269 113 E HA -0.246 4.203 4.350 0.165 0.000 0.223 113 E C 1.074 177.692 176.600 0.030 0.000 1.244 113 E CA 0.859 57.130 56.400 -0.214 0.000 0.713 113 E CB -1.439 27.987 29.700 -0.458 0.000 1.178 113 E HN 1.253 nan 8.360 nan 0.000 0.370 114 G N -1.157 107.638 108.800 -0.008 0.000 2.179 114 G HA2 -0.308 3.751 3.960 0.165 0.000 0.220 114 G HA3 -0.308 3.751 3.960 0.165 0.000 0.220 114 G C -0.297 174.341 174.900 -0.436 0.000 0.990 114 G CA 0.139 45.133 45.100 -0.177 0.000 0.646 114 G HN 0.306 nan 8.290 nan 0.000 0.517 115 Y N 0.508 120.790 120.300 -0.030 0.000 2.462 115 Y HA 0.667 5.315 4.550 0.163 0.000 0.346 115 Y C -0.147 175.542 175.900 -0.351 0.000 0.976 115 Y CA -1.226 56.765 58.100 -0.181 0.000 1.044 115 Y CB 1.859 40.268 38.460 -0.084 0.000 1.230 115 Y HN 0.044 nan 8.280 nan 0.000 0.455 116 N N 2.634 121.073 118.700 -0.435 0.000 2.372 116 N HA 0.538 5.377 4.740 0.165 0.000 0.291 116 N C -1.620 173.513 175.510 -0.629 0.000 1.024 116 N CA -0.559 52.280 53.050 -0.353 0.000 0.873 116 N CB 1.357 39.753 38.487 -0.152 0.000 1.206 116 N HN 0.369 nan 8.380 nan 0.000 0.486 117 F N -0.379 119.652 119.950 0.136 0.000 2.576 117 F HA 0.323 4.945 4.527 0.159 0.000 0.313 117 F C -0.030 175.843 175.800 0.121 0.000 1.078 117 F CA -0.983 57.085 58.000 0.113 0.000 0.921 117 F CB 1.484 40.542 39.000 0.098 0.000 1.232 117 F HN 0.140 nan 8.300 nan 0.000 0.459 118 D N 1.784 122.383 120.400 0.331 0.000 2.277 118 D HA 0.541 5.280 4.640 0.165 0.000 0.249 118 D C -0.828 175.723 176.300 0.417 0.000 1.134 118 D CA 0.160 54.362 54.000 0.336 0.000 0.863 118 D CB 1.646 42.662 40.800 0.361 0.000 1.143 118 D HN 0.142 nan 8.370 nan 0.000 0.458 119 V N 1.562 121.678 119.914 0.336 0.000 2.525 119 V HA 0.731 4.950 4.120 0.165 0.000 0.299 119 V C -0.207 176.008 176.094 0.201 0.000 1.034 119 V CA -0.908 61.553 62.300 0.268 0.000 0.863 119 V CB 1.706 33.623 31.823 0.158 0.000 0.999 119 V HN 0.656 nan 8.190 nan 0.000 0.423 120 A N 3.270 126.192 122.820 0.169 0.000 2.350 120 A HA 0.933 5.351 4.320 0.165 0.000 0.324 120 A C -0.168 177.527 177.584 0.186 0.000 1.118 120 A CA -0.528 51.574 52.037 0.108 0.000 0.783 120 A CB 1.606 20.502 19.000 -0.174 0.000 1.236 120 A HN 0.695 nan 8.150 nan 0.000 0.457 121 T N 0.908 115.587 114.554 0.208 0.000 2.861 121 T HA 0.582 5.031 4.350 0.165 0.000 0.287 121 T C -0.800 173.973 174.700 0.123 0.000 1.003 121 T CA -0.208 62.000 62.100 0.180 0.000 0.977 121 T CB 0.868 69.882 68.868 0.242 0.000 0.996 121 T HN 0.785 nan 8.240 nan 0.000 0.448 122 C N 2.033 121.359 119.300 0.044 0.000 2.898 122 C HA 0.980 5.539 4.460 0.165 0.000 0.304 122 C C 0.065 175.096 174.990 0.068 0.000 1.237 122 C CA -0.914 58.146 59.018 0.069 0.000 1.529 122 C CB 1.098 28.869 27.740 0.053 0.000 2.021 122 C HN 1.070 nan 8.230 nan 0.000 0.474 123 A N 2.119 124.999 122.820 0.100 0.000 2.401 123 A HA 0.964 5.383 4.320 0.165 0.000 0.310 123 A C -0.694 176.892 177.584 0.004 0.000 1.075 123 A CA -0.533 51.540 52.037 0.061 0.000 0.746 123 A CB 1.222 20.246 19.000 0.041 0.000 1.277 123 A HN 0.991 nan 8.150 nan 0.000 0.425 124 K N 0.461 120.797 120.400 -0.106 0.000 2.213 124 K HA 0.740 5.159 4.320 0.165 0.000 0.254 124 K C -0.942 175.546 176.600 -0.185 0.000 1.062 124 K CA -0.903 55.234 56.287 -0.249 0.000 0.884 124 K CB 0.601 32.772 32.500 -0.549 0.000 1.437 124 K HN 0.534 nan 8.250 nan 0.000 0.464 125 L N 2.441 123.546 121.223 -0.197 0.000 2.562 125 L HA 0.087 4.526 4.340 0.165 0.000 0.271 125 L C -0.287 176.508 176.870 -0.126 0.000 1.167 125 L CA 1.025 55.783 54.840 -0.135 0.000 0.917 125 L CB -0.895 41.086 42.059 -0.130 0.000 1.187 125 L HN 0.736 nan 8.230 nan 0.000 0.482 126 K N 3.337 123.689 120.400 -0.079 0.000 3.035 126 K HA -0.196 4.223 4.320 0.165 0.000 0.262 126 K C 0.294 176.842 176.600 -0.086 0.000 1.024 126 K CA 0.699 56.956 56.287 -0.050 0.000 0.748 126 K CB -1.887 30.587 32.500 -0.042 0.000 1.247 126 K HN 1.110 nan 8.250 nan 0.000 0.482 127 G N -1.863 106.837 108.800 -0.167 0.000 2.341 127 G HA2 0.633 4.692 3.960 0.165 0.000 0.299 127 G HA3 0.633 4.692 3.960 0.165 0.000 0.299 127 G C -0.626 173.841 174.900 -0.722 0.000 1.274 127 G CA -0.095 44.733 45.100 -0.455 0.000 0.853 127 G HN 0.551 nan 8.290 nan 0.000 0.493 128 G N -1.786 106.280 108.800 -1.223 0.000 2.341 128 G HA2 0.753 4.812 3.960 0.165 0.000 0.299 128 G HA3 0.753 4.812 3.960 0.165 0.000 0.299 128 G C -1.899 172.628 174.900 -0.621 0.000 1.274 128 G CA 0.498 45.171 45.100 -0.712 0.000 0.853 128 G HN 2.075 nan 8.290 nan 0.000 0.493 129 L N -2.520 118.474 121.223 -0.381 0.000 2.469 129 L HA 0.872 5.311 4.340 0.165 0.000 0.256 129 L C -1.129 175.503 176.870 -0.397 0.000 1.006 129 L CA -1.294 53.322 54.840 -0.372 0.000 0.832 129 L CB 1.875 43.601 42.059 -0.555 0.000 1.421 129 L HN 0.714 nan 8.230 nan 0.000 0.410 130 H N 1.448 120.545 119.070 0.045 0.000 2.622 130 H HA 0.748 5.399 4.556 0.159 0.000 0.363 130 H C -1.235 174.115 175.328 0.038 0.000 1.151 130 H CA -0.599 55.478 56.048 0.048 0.000 1.184 130 H CB 2.542 32.331 29.762 0.045 0.000 1.643 130 H HN 0.566 nan 8.280 nan 0.000 0.531 131 L N 2.329 123.678 121.223 0.210 0.000 2.356 131 L HA 0.492 4.931 4.340 0.165 0.000 0.277 131 L C -0.524 176.553 176.870 0.344 0.000 0.996 131 L CA -0.956 54.036 54.840 0.253 0.000 0.822 131 L CB 2.005 44.251 42.059 0.312 0.000 1.256 131 L HN 0.185 nan 8.230 nan 0.000 0.413 132 V N 2.658 122.700 119.914 0.213 0.000 2.531 132 V HA 0.329 4.548 4.120 0.165 0.000 0.301 132 V C -0.097 176.008 176.094 0.019 0.000 1.034 132 V CA -0.949 61.431 62.300 0.133 0.000 0.865 132 V CB 2.056 33.858 31.823 -0.036 0.000 0.995 132 V HN 0.617 nan 8.190 nan 0.000 0.424 133 K N 3.450 123.834 120.400 -0.027 0.000 2.349 133 K HA 0.555 4.974 4.320 0.165 0.000 0.288 133 K C -0.355 176.289 176.600 0.074 0.000 1.058 133 K CA -0.107 56.095 56.287 -0.142 0.000 0.953 133 K CB 1.436 33.771 32.500 -0.275 0.000 0.997 133 K HN 0.669 nan 8.250 nan 0.000 0.477 134 V N 1.244 121.182 119.914 0.040 0.000 3.074 134 V HA 0.571 4.790 4.120 0.165 0.000 0.314 134 V C -2.688 173.470 176.094 0.106 0.000 1.117 134 V CA -2.962 59.409 62.300 0.118 0.000 1.014 134 V CB 1.453 33.301 31.823 0.042 0.000 1.057 134 V HN 0.533 nan 8.190 nan 0.000 0.438 135 P HA 0.311 nan 4.420 nan 0.000 0.266 135 P C 0.781 178.131 177.300 0.083 0.000 1.193 135 P CA 1.972 65.137 63.100 0.108 0.000 0.770 135 P CB 0.476 32.244 31.700 0.114 0.000 0.836 136 G N 1.503 110.344 108.800 0.067 0.000 2.149 136 G HA2 0.017 4.076 3.960 0.165 0.000 0.235 136 G HA3 0.017 4.076 3.960 0.165 0.000 0.235 136 G C 0.668 175.592 174.900 0.040 0.000 1.018 136 G CA 0.324 45.460 45.100 0.060 0.000 0.728 136 G HN 1.062 nan 8.290 nan 0.000 0.508 137 G N -1.350 107.464 108.800 0.023 0.000 2.225 137 G HA2 -0.244 3.814 3.960 0.165 0.000 0.264 137 G HA3 -0.244 3.814 3.960 0.165 0.000 0.264 137 G C -0.030 174.870 174.900 0.000 0.000 1.060 137 G CA 0.530 45.631 45.100 0.002 0.000 0.833 137 G HN 1.033 nan 8.290 nan 0.000 0.498 138 N N -0.841 117.857 118.700 -0.004 0.000 2.328 138 N HA 0.729 5.567 4.740 0.165 0.000 0.299 138 N C -0.321 175.148 175.510 -0.067 0.000 1.179 138 N CA -0.517 52.527 53.050 -0.010 0.000 0.793 138 N CB 1.809 40.290 38.487 -0.009 0.000 1.366 138 N HN 0.169 nan 8.380 nan 0.000 0.493 139 I N 1.586 122.107 120.570 -0.081 0.000 2.418 139 I HA 0.251 4.520 4.170 0.165 0.000 0.287 139 I C -0.551 175.515 176.117 -0.084 0.000 1.008 139 I CA -0.819 60.420 61.300 -0.100 0.000 1.104 139 I CB 2.013 39.959 38.000 -0.091 0.000 1.264 139 I HN 0.223 nan 8.210 nan 0.000 0.438 140 L N 8.423 129.615 121.223 -0.051 0.000 2.326 140 L HA 0.554 4.993 4.340 0.165 0.000 0.278 140 L C -0.714 176.147 176.870 -0.016 0.000 1.092 140 L CA 0.003 54.809 54.840 -0.058 0.000 0.810 140 L CB 1.312 43.366 42.059 -0.008 0.000 1.153 140 L HN 0.346 nan 8.230 nan 0.000 0.439 141 V N 5.901 125.793 119.914 -0.037 0.000 2.444 141 V HA 0.538 4.757 4.120 0.165 0.000 0.294 141 V C -0.441 175.691 176.094 0.063 0.000 1.022 141 V CA -0.641 61.685 62.300 0.043 0.000 0.850 141 V CB 1.615 33.503 31.823 0.108 0.000 0.992 141 V HN 0.559 nan 8.190 nan 0.000 0.426 142 V N 6.385 126.341 119.914 0.069 0.000 2.540 142 V HA 0.545 4.764 4.120 0.165 0.000 0.302 142 V C -0.340 175.798 176.094 0.073 0.000 1.035 142 V CA -0.475 61.875 62.300 0.083 0.000 0.873 142 V CB 2.033 33.909 31.823 0.088 0.000 0.992 142 V HN 0.679 nan 8.190 nan 0.000 0.428 143 L N 5.566 126.829 121.223 0.067 0.000 2.331 143 L HA 0.686 5.125 4.340 0.165 0.000 0.275 143 L C -0.923 176.000 176.870 0.089 0.000 1.022 143 L CA -0.818 54.012 54.840 -0.016 0.000 0.812 143 L CB 1.536 43.536 42.059 -0.098 0.000 1.257 143 L HN 0.777 nan 8.230 nan 0.000 0.435 144 Y N -0.711 119.571 120.300 -0.030 0.000 2.512 144 Y HA 0.708 5.354 4.550 0.161 0.000 0.348 144 Y C -1.390 174.506 175.900 -0.008 0.000 0.990 144 Y CA -1.307 56.788 58.100 -0.009 0.000 1.033 144 Y CB 1.768 40.233 38.460 0.007 0.000 1.259 144 Y HN 0.442 nan 8.280 nan 0.000 0.461 145 D N 2.541 122.998 120.400 0.095 0.000 2.542 145 D HA 0.228 4.966 4.640 0.165 0.000 0.252 145 D C -0.231 176.122 176.300 0.087 0.000 1.222 145 D CA -0.410 53.597 54.000 0.012 0.000 0.895 145 D CB 1.653 42.447 40.800 -0.011 0.000 1.207 145 D HN 0.870 nan 8.370 nan 0.000 0.558 146 E N 1.714 121.968 120.200 0.090 0.000 2.418 146 E HA -0.061 4.387 4.350 0.165 0.000 0.197 146 E C 0.801 177.428 176.600 0.046 0.000 1.026 146 E CA 0.522 56.984 56.400 0.105 0.000 0.862 146 E CB 0.478 30.243 29.700 0.108 0.000 0.799 146 E HN 0.590 nan 8.360 nan 0.000 0.518 147 E N 0.693 120.905 120.200 0.020 0.000 2.427 147 E HA -0.072 4.377 4.350 0.165 0.000 0.196 147 E C 1.047 177.650 176.600 0.005 0.000 1.028 147 E CA 0.555 56.958 56.400 0.004 0.000 0.864 147 E CB 0.164 29.858 29.700 -0.011 0.000 0.813 147 E HN 0.105 nan 8.360 nan 0.000 0.514 148 K N 0.988 121.398 120.400 0.015 0.000 2.397 148 K HA 0.008 4.427 4.320 0.165 0.000 0.202 148 K C 0.041 176.652 176.600 0.019 0.000 1.022 148 K CA 0.102 56.395 56.287 0.010 0.000 1.141 148 K CB 0.393 32.897 32.500 0.007 0.000 0.857 148 K HN 0.088 nan 8.250 nan 0.000 0.514 149 E N 0.926 121.142 120.200 0.026 0.000 2.722 149 E HA -0.287 4.162 4.350 0.165 0.000 0.265 149 E C -1.065 175.553 176.600 0.031 0.000 1.081 149 E CA 0.778 57.193 56.400 0.025 0.000 0.781 149 E CB -1.621 28.086 29.700 0.012 0.000 1.372 149 E HN 0.428 nan 8.360 nan 0.000 0.423 150 Q N 0.713 120.547 119.800 0.056 0.000 2.256 150 Q HA 0.458 4.897 4.340 0.165 0.000 0.232 150 Q C -0.091 175.947 176.000 0.064 0.000 0.965 150 Q CA 0.482 56.325 55.803 0.066 0.000 0.908 150 Q CB 0.932 29.740 28.738 0.116 0.000 1.209 150 Q HN 0.461 nan 8.270 nan 0.000 0.489 151 D N -1.985 118.394 120.400 -0.035 0.000 2.579 151 D HA 0.212 4.951 4.640 0.165 0.000 0.257 151 D C 0.136 176.138 176.300 -0.497 0.000 1.176 151 D CA -0.895 53.011 54.000 -0.158 0.000 0.914 151 D CB 1.037 41.785 40.800 -0.087 0.000 1.431 151 D HN 0.382 nan 8.370 nan 0.000 0.454 152 R N 0.378 120.475 120.500 -0.671 0.000 2.083 152 R HA -0.102 4.337 4.340 0.165 0.000 0.237 152 R C 1.887 178.018 176.300 -0.282 0.000 1.137 152 R CA 2.161 57.785 56.100 -0.794 0.000 0.951 152 R CB -0.796 29.294 30.300 -0.350 0.000 0.851 152 R HN 0.652 nan 8.270 nan 0.000 0.434 153 G N -0.264 108.423 108.800 -0.187 0.000 2.396 153 G HA2 -0.199 3.860 3.960 0.165 0.000 0.214 153 G HA3 -0.199 3.860 3.960 0.165 0.000 0.214 153 G C 1.151 175.974 174.900 -0.127 0.000 1.166 153 G CA 0.479 45.504 45.100 -0.125 0.000 0.793 153 G HN 0.383 nan 8.290 nan 0.000 0.533 154 N N 0.599 119.232 118.700 -0.111 0.000 2.270 154 N HA -0.116 4.723 4.740 0.165 0.000 0.181 154 N C 2.570 178.031 175.510 -0.082 0.000 1.016 154 N CA 1.263 54.268 53.050 -0.076 0.000 0.870 154 N CB 0.034 38.492 38.487 -0.048 0.000 0.979 154 N HN 0.427 nan 8.380 nan 0.000 0.431 155 S N 0.937 116.583 115.700 -0.089 0.000 2.402 155 S HA -0.100 4.469 4.470 0.165 0.000 0.229 155 S C 1.828 176.366 174.600 -0.102 0.000 1.021 155 S CA 0.767 58.959 58.200 -0.013 0.000 0.974 155 S CB -0.118 63.150 63.200 0.113 0.000 0.800 155 S HN 0.220 nan 8.310 nan 0.000 0.484 156 K N 0.770 120.972 120.400 -0.330 0.000 2.057 156 K HA 0.003 4.422 4.320 0.165 0.000 0.206 156 K C 1.966 178.342 176.600 -0.375 0.000 1.050 156 K CA 1.340 57.240 56.287 -0.644 0.000 0.935 156 K CB -0.220 31.841 32.500 -0.730 0.000 0.715 156 K HN 0.286 nan 8.250 nan 0.000 0.439 157 I N 1.452 121.873 120.570 -0.248 0.000 2.286 157 I HA -0.204 4.065 4.170 0.165 0.000 0.248 157 I C 2.483 178.489 176.117 -0.184 0.000 1.115 157 I CA 1.361 62.539 61.300 -0.202 0.000 1.392 157 I CB -1.432 36.541 38.000 -0.044 0.000 1.065 157 I HN 0.229 nan 8.210 nan 0.000 0.418 158 A N 0.942 123.692 122.820 -0.117 0.000 1.902 158 A HA -0.136 4.282 4.320 0.165 0.000 0.217 158 A C 2.582 180.113 177.584 -0.088 0.000 1.181 158 A CA 2.057 54.053 52.037 -0.067 0.000 0.623 158 A CB -0.756 18.220 19.000 -0.039 0.000 0.818 158 A HN 0.413 nan 8.150 nan 0.000 0.443 159 A N -0.434 122.302 122.820 -0.140 0.000 1.898 159 A HA -0.000 4.418 4.320 0.165 0.000 0.216 159 A C 2.173 179.625 177.584 -0.220 0.000 1.181 159 A CA 1.440 53.398 52.037 -0.132 0.000 0.620 159 A CB -0.562 18.363 19.000 -0.125 0.000 0.819 159 A HN 0.465 nan 8.150 nan 0.000 0.442 160 L N -0.755 120.216 121.223 -0.420 0.000 2.093 160 L HA -0.142 4.297 4.340 0.165 0.000 0.208 160 L C 2.767 179.279 176.870 -0.598 0.000 1.085 160 L CA 1.666 56.060 54.840 -0.743 0.000 0.755 160 L CB -0.766 40.546 42.059 -1.245 0.000 0.904 160 L HN 0.350 nan 8.230 nan 0.000 0.435 161 T N -0.331 114.028 114.554 -0.325 0.000 2.708 161 T HA -0.226 4.223 4.350 0.165 0.000 0.266 161 T C 1.600 176.330 174.700 0.050 0.000 1.037 161 T CA 1.473 63.607 62.100 0.057 0.000 1.146 161 T CB -0.363 68.576 68.868 0.118 0.000 0.865 161 T HN 0.230 nan 8.240 nan 0.000 0.435 162 F N 2.117 121.998 119.950 -0.115 0.000 2.134 162 F HA 0.029 4.650 4.527 0.157 0.000 0.299 162 F C 2.436 178.187 175.800 -0.082 0.000 1.097 162 F CA 0.964 58.919 58.000 -0.075 0.000 1.264 162 F CB -0.551 38.403 39.000 -0.076 0.000 1.001 162 F HN 0.135 nan 8.300 nan 0.000 0.479 163 A N 0.283 123.018 122.820 -0.141 0.000 1.902 163 A HA -0.245 4.174 4.320 0.165 0.000 0.217 163 A C 2.285 179.722 177.584 -0.245 0.000 1.181 163 A CA 1.932 53.747 52.037 -0.369 0.000 0.623 163 A CB -0.861 17.576 19.000 -0.940 0.000 0.818 163 A HN 0.501 nan 8.150 nan 0.000 0.443 164 K N -0.087 120.236 120.400 -0.129 0.000 2.025 164 K HA -0.186 4.233 4.320 0.165 0.000 0.207 164 K C 1.867 178.351 176.600 -0.195 0.000 1.049 164 K CA 1.611 57.887 56.287 -0.018 0.000 0.933 164 K CB -0.249 32.369 32.500 0.197 0.000 0.714 164 K HN 0.589 nan 8.250 nan 0.000 0.438 165 E N 0.773 120.889 120.200 -0.140 0.000 2.086 165 E HA -0.241 4.207 4.350 0.165 0.000 0.200 165 E C 2.106 178.622 176.600 -0.140 0.000 1.012 165 E CA 1.769 58.086 56.400 -0.140 0.000 0.812 165 E CB -0.190 29.418 29.700 -0.154 0.000 0.743 165 E HN 0.329 nan 8.360 nan 0.000 0.453 166 L N 0.291 121.384 121.223 -0.217 0.000 2.046 166 L HA -0.203 4.236 4.340 0.165 0.000 0.208 166 L C 2.588 179.434 176.870 -0.039 0.000 1.077 166 L CA 1.029 55.798 54.840 -0.118 0.000 0.747 166 L CB -0.496 41.491 42.059 -0.120 0.000 0.896 166 L HN 0.175 nan 8.230 nan 0.000 0.432 167 A N -0.392 122.400 122.820 -0.046 0.000 1.972 167 A HA -0.199 4.220 4.320 0.165 0.000 0.219 167 A C 2.093 179.654 177.584 -0.039 0.000 1.169 167 A CA 1.429 53.462 52.037 -0.007 0.000 0.635 167 A CB -0.365 18.612 19.000 -0.039 0.000 0.810 167 A HN 0.453 nan 8.150 nan 0.000 0.446 168 E N 0.210 120.330 120.200 -0.133 0.000 2.358 168 E HA 0.015 4.464 4.350 0.165 0.000 0.195 168 E C 0.426 177.030 176.600 0.008 0.000 1.010 168 E CA 0.222 56.594 56.400 -0.047 0.000 0.856 168 E CB 0.074 29.731 29.700 -0.072 0.000 0.795 168 E HN 0.539 nan 8.360 nan 0.000 0.504 169 S N 0.000 115.699 115.700 -0.001 0.000 2.498 169 S HA 0.000 4.569 4.470 0.165 0.000 0.327 169 S CA 0.000 58.203 58.200 0.004 0.000 1.107 169 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 169 S HN 0.000 nan 8.310 nan 0.000 0.517