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 3kuf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELTVEVRGSN GAFYKGFIKD VHEDSLTVVF ENNWQPERQV PFNEVRLPPP DATA SEQUENCE PXXXXEISEG DEVEVYSRAX XXEPCGWWLA KVRMMKGEFY VIEYXXXXAT DATA SEQUENCE YNEIVTFERL RPVNQNKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.677 176.600 0.128 0.000 1.382 2 E CA 0.000 56.412 56.400 0.020 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 3 L N 2.529 123.796 121.223 0.073 0.000 2.700 3 L HA 0.035 4.376 4.340 0.003 0.000 0.276 3 L C -0.129 176.781 176.870 0.066 0.000 1.200 3 L CA 1.233 56.111 54.840 0.063 0.000 0.951 3 L CB 0.580 42.645 42.059 0.010 0.000 1.226 3 L HN 0.036 nan 8.230 nan 0.000 0.489 4 T N 5.040 119.635 114.554 0.069 0.000 2.919 4 T HA 0.480 4.832 4.350 0.003 0.000 0.302 4 T C 0.079 174.627 174.700 -0.252 0.000 1.031 4 T CA 0.020 62.000 62.100 -0.200 0.000 1.127 4 T CB 0.937 69.731 68.868 -0.124 0.000 0.952 4 T HN 0.562 nan 8.240 nan 0.000 0.540 5 V N 0.220 119.905 119.914 -0.380 0.000 3.105 5 V HA 0.771 4.893 4.120 0.003 0.000 0.311 5 V C -1.208 174.773 176.094 -0.187 0.000 1.287 5 V CA -1.225 60.942 62.300 -0.220 0.000 1.066 5 V CB 2.225 33.955 31.823 -0.155 0.000 1.105 5 V HN 0.814 nan 8.190 nan 0.000 0.462 6 E N -0.128 120.030 120.200 -0.069 0.000 2.272 6 E HA 0.719 5.071 4.350 0.003 0.000 0.269 6 E C -1.760 175.028 176.600 0.313 0.000 0.877 6 E CA -0.773 55.682 56.400 0.092 0.000 0.755 6 E CB 2.772 32.474 29.700 0.003 0.000 1.192 6 E HN 0.557 nan 8.360 nan 0.000 0.422 7 V N 2.427 122.605 119.914 0.440 0.000 2.540 7 V HA 0.329 4.451 4.120 0.003 0.000 0.302 7 V C 0.065 176.180 176.094 0.035 0.000 1.035 7 V CA -0.866 61.629 62.300 0.325 0.000 0.873 7 V CB 1.730 33.696 31.823 0.239 0.000 0.992 7 V HN 0.587 nan 8.190 nan 0.000 0.428 8 R N 3.051 123.169 120.500 -0.638 0.000 2.401 8 R HA 0.423 4.764 4.340 0.003 0.000 0.299 8 R C 0.233 176.305 176.300 -0.379 0.000 1.064 8 R CA 0.021 55.446 56.100 -1.125 0.000 1.000 8 R CB 0.730 30.302 30.300 -1.214 0.000 0.973 8 R HN 0.907 nan 8.270 nan 0.000 0.438 9 G N 1.507 110.168 108.800 -0.231 0.000 2.400 9 G HA2 0.090 4.051 3.960 0.003 0.000 0.301 9 G HA3 0.090 4.051 3.960 0.003 0.000 0.301 9 G C 0.904 175.704 174.900 -0.166 0.000 1.154 9 G CA -0.323 44.676 45.100 -0.168 0.000 0.852 9 G HN 0.811 nan 8.290 nan 0.000 0.511 10 S N 1.351 116.968 115.700 -0.137 0.000 2.462 10 S HA -0.250 4.222 4.470 0.003 0.000 0.251 10 S C 1.606 176.160 174.600 -0.078 0.000 1.018 10 S CA 1.629 59.770 58.200 -0.098 0.000 0.988 10 S CB -0.232 62.920 63.200 -0.079 0.000 0.766 10 S HN 0.531 nan 8.310 nan 0.000 0.504 11 N N 1.133 119.780 118.700 -0.088 0.000 2.461 11 N HA 0.265 5.007 4.740 0.003 0.000 0.188 11 N C 1.400 176.848 175.510 -0.103 0.000 1.134 11 N CA 0.819 53.842 53.050 -0.045 0.000 0.878 11 N CB -0.200 38.280 38.487 -0.011 0.000 0.972 11 N HN 0.638 nan 8.380 nan 0.000 0.456 12 G N -1.033 107.675 108.800 -0.153 0.000 2.284 12 G HA2 -0.306 3.656 3.960 0.003 0.000 0.261 12 G HA3 -0.306 3.656 3.960 0.003 0.000 0.261 12 G C 0.448 175.158 174.900 -0.316 0.000 0.997 12 G CA 0.561 45.556 45.100 -0.176 0.000 0.621 12 G HN 0.631 nan 8.290 nan 0.000 0.534 13 A N -0.709 121.817 122.820 -0.489 0.000 2.257 13 A HA 0.843 5.165 4.320 0.003 0.000 0.290 13 A C -0.483 176.784 177.584 -0.528 0.000 1.201 13 A CA -0.174 51.434 52.037 -0.714 0.000 0.863 13 A CB 0.685 18.721 19.000 -1.606 0.000 1.256 13 A HN 0.793 nan 8.150 nan 0.000 0.506 14 F N -0.906 118.708 119.950 -0.561 0.000 2.562 14 F HA 0.526 5.055 4.527 0.003 0.000 0.319 14 F C -1.404 174.232 175.800 -0.273 0.000 1.154 14 F CA 0.018 57.891 58.000 -0.211 0.000 0.931 14 F CB 2.069 41.025 39.000 -0.075 0.000 1.198 14 F HN 0.447 nan 8.300 nan 0.000 0.444 15 Y N 3.199 123.675 120.300 0.292 0.000 2.361 15 Y HA 0.327 4.880 4.550 0.004 0.000 0.337 15 Y C 0.128 176.193 175.900 0.274 0.000 0.965 15 Y CA -1.302 56.945 58.100 0.246 0.000 1.091 15 Y CB 1.688 40.239 38.460 0.151 0.000 1.182 15 Y HN 0.431 nan 8.280 nan 0.000 0.450 16 K N 1.584 122.211 120.400 0.378 0.000 2.455 16 K HA 0.415 4.736 4.320 0.003 0.000 0.269 16 K C 0.246 176.884 176.600 0.064 0.000 0.972 16 K CA 0.851 57.242 56.287 0.174 0.000 0.938 16 K CB 0.150 32.780 32.500 0.217 0.000 0.931 16 K HN 0.998 nan 8.250 nan 0.000 0.507 17 G N 0.785 109.316 108.800 -0.448 0.000 2.322 17 G HA2 0.473 4.434 3.960 0.003 0.000 0.295 17 G HA3 0.473 4.434 3.960 0.003 0.000 0.295 17 G C -1.997 172.087 174.900 -1.359 0.000 1.369 17 G CA -0.940 43.809 45.100 -0.585 0.000 0.821 17 G HN 0.398 nan 8.290 nan 0.000 0.536 18 F N -0.862 118.918 119.950 -0.284 0.000 2.619 18 F HA 0.575 5.104 4.527 0.003 0.000 0.308 18 F C 0.013 175.658 175.800 -0.258 0.000 1.097 18 F CA -1.031 56.825 58.000 -0.240 0.000 0.953 18 F CB 1.845 40.681 39.000 -0.275 0.000 1.287 18 F HN 0.370 nan 8.300 nan 0.000 0.446 19 I N 2.893 123.443 120.570 -0.034 0.000 2.363 19 I HA 0.186 4.358 4.170 0.003 0.000 0.292 19 I C 1.217 177.301 176.117 -0.056 0.000 1.075 19 I CA -0.051 61.212 61.300 -0.063 0.000 1.333 19 I CB 1.190 39.161 38.000 -0.048 0.000 1.415 19 I HN 0.705 nan 8.210 nan 0.000 0.502 20 K N 3.256 123.608 120.400 -0.080 0.000 2.284 20 K HA 0.066 4.388 4.320 0.003 0.000 0.198 20 K C -0.156 176.412 176.600 -0.054 0.000 1.048 20 K CA 0.747 56.987 56.287 -0.078 0.000 0.987 20 K CB 0.442 32.887 32.500 -0.092 0.000 0.800 20 K HN 0.590 nan 8.250 nan 0.000 0.486 21 D N -0.732 119.639 120.400 -0.049 0.000 2.706 21 D HA 0.187 4.829 4.640 0.003 0.000 0.225 21 D C -1.679 174.569 176.300 -0.086 0.000 1.241 21 D CA -0.416 53.542 54.000 -0.069 0.000 0.784 21 D CB 2.290 43.075 40.800 -0.026 0.000 1.521 21 D HN -0.246 nan 8.370 nan 0.000 0.461 22 V N 3.714 123.515 119.914 -0.188 0.000 2.513 22 V HA 0.584 4.706 4.120 0.003 0.000 0.299 22 V C 0.030 175.904 176.094 -0.367 0.000 1.035 22 V CA -0.635 61.564 62.300 -0.167 0.000 0.889 22 V CB 1.818 33.574 31.823 -0.111 0.000 0.988 22 V HN 0.556 nan 8.190 nan 0.000 0.440 23 H N 1.395 120.460 119.070 -0.008 0.000 2.949 23 H HA 0.400 4.957 4.556 0.003 0.000 0.310 23 H C 0.616 175.933 175.328 -0.020 0.000 1.405 23 H CA -0.626 55.416 56.048 -0.011 0.000 1.253 23 H CB 1.937 31.696 29.762 -0.005 0.000 1.932 23 H HN 0.618 nan 8.280 nan 0.000 0.602 24 E N 0.966 121.246 120.200 0.134 0.000 2.012 24 E HA -0.174 4.178 4.350 0.003 0.000 0.197 24 E C 0.941 177.538 176.600 -0.004 0.000 1.007 24 E CA 2.347 58.768 56.400 0.034 0.000 0.816 24 E CB -0.361 29.351 29.700 0.019 0.000 0.762 24 E HN 0.715 nan 8.360 nan 0.000 0.451 25 D N -1.269 119.134 120.400 0.005 0.000 2.349 25 D HA 0.077 4.719 4.640 0.003 0.000 0.214 25 D C -0.322 176.001 176.300 0.039 0.000 1.063 25 D CA 0.265 54.242 54.000 -0.039 0.000 0.847 25 D CB 0.057 40.837 40.800 -0.034 0.000 0.933 25 D HN 0.073 nan 8.370 nan 0.000 0.513 26 S N -0.838 114.914 115.700 0.086 0.000 2.536 26 S HA 0.589 5.060 4.470 0.003 0.000 0.271 26 S C -1.088 173.593 174.600 0.136 0.000 1.134 26 S CA -1.068 57.203 58.200 0.118 0.000 0.897 26 S CB 1.632 64.882 63.200 0.082 0.000 1.094 26 S HN 0.009 nan 8.310 nan 0.000 0.473 27 L N 1.564 122.853 121.223 0.110 0.000 2.352 27 L HA 0.730 5.072 4.340 0.003 0.000 0.269 27 L C 0.203 177.115 176.870 0.071 0.000 1.034 27 L CA 0.145 55.032 54.840 0.078 0.000 0.806 27 L CB 1.866 43.950 42.059 0.040 0.000 1.244 27 L HN 0.964 nan 8.230 nan 0.000 0.447 28 T N 2.128 116.712 114.554 0.050 0.000 2.815 28 T HA 0.635 4.987 4.350 0.003 0.000 0.289 28 T C -0.887 173.777 174.700 -0.061 0.000 1.000 28 T CA -0.460 61.656 62.100 0.026 0.000 0.958 28 T CB 0.935 69.855 68.868 0.086 0.000 0.944 28 T HN 0.396 nan 8.240 nan 0.000 0.442 29 V N 1.545 121.375 119.914 -0.140 0.000 2.735 29 V HA 0.877 4.998 4.120 0.003 0.000 0.310 29 V C -0.285 175.563 176.094 -0.409 0.000 1.061 29 V CA -0.995 61.127 62.300 -0.298 0.000 0.913 29 V CB 1.654 33.206 31.823 -0.451 0.000 1.005 29 V HN 0.540 nan 8.190 nan 0.000 0.428 30 V N 3.292 122.967 119.914 -0.400 0.000 2.612 30 V HA 0.611 4.732 4.120 0.003 0.000 0.301 30 V C -0.313 175.548 176.094 -0.388 0.000 1.046 30 V CA -0.270 61.805 62.300 -0.375 0.000 0.946 30 V CB 1.439 32.910 31.823 -0.588 0.000 1.003 30 V HN 0.784 nan 8.190 nan 0.000 0.459 31 F N 0.211 120.184 119.950 0.038 0.000 2.518 31 F HA 0.431 4.959 4.527 0.002 0.000 0.338 31 F C 0.809 176.864 175.800 0.425 0.000 1.065 31 F CA -0.843 57.271 58.000 0.190 0.000 1.012 31 F CB 0.803 39.895 39.000 0.154 0.000 1.297 31 F HN 0.405 nan 8.300 nan 0.000 0.489 32 E N 1.329 121.928 120.200 0.666 0.000 2.029 32 E HA 0.056 4.408 4.350 0.003 0.000 0.276 32 E C -0.568 176.306 176.600 0.456 0.000 1.163 32 E CA 0.181 56.946 56.400 0.609 0.000 0.909 32 E CB -0.249 29.747 29.700 0.492 0.000 1.046 32 E HN 0.598 nan 8.360 nan 0.000 0.406 33 N N 3.225 122.190 118.700 0.442 0.000 2.828 33 N HA -0.240 4.501 4.740 0.003 0.000 0.248 33 N C -0.207 175.442 175.510 0.232 0.000 1.044 33 N CA 0.917 54.115 53.050 0.246 0.000 0.851 33 N CB -1.215 37.369 38.487 0.161 0.000 1.136 33 N HN 0.500 nan 8.380 nan 0.000 0.572 34 N N -1.456 117.460 118.700 0.361 0.000 2.232 34 N HA 0.078 4.820 4.740 0.003 0.000 0.240 34 N C 0.876 176.706 175.510 0.533 0.000 1.307 34 N CA -0.305 52.923 53.050 0.297 0.000 0.859 34 N CB 0.048 38.536 38.487 0.002 0.000 1.260 34 N HN 0.154 nan 8.380 nan 0.000 0.501 35 W N 2.117 123.593 121.300 0.293 0.000 2.238 35 W HA -0.329 4.332 4.660 0.002 0.000 0.346 35 W C 2.212 178.842 176.519 0.185 0.000 1.418 35 W CA 2.078 59.549 57.345 0.210 0.000 1.403 35 W CB -0.653 28.875 29.460 0.113 0.000 1.083 35 W HN 0.331 nan 8.180 nan 0.000 0.474 36 Q N -1.278 118.757 119.800 0.391 0.000 2.046 36 Q HA -0.112 4.229 4.340 0.003 0.000 0.200 36 Q C -1.261 174.855 176.000 0.193 0.000 0.975 36 Q CA 1.271 57.226 55.803 0.253 0.000 0.836 36 Q CB -1.508 27.331 28.738 0.169 0.000 0.896 36 Q HN 0.149 nan 8.270 nan 0.000 0.428 37 P HA 0.109 nan 4.420 nan 0.000 0.227 37 P C -1.488 175.989 177.300 0.294 0.000 1.815 37 P CA -0.145 63.057 63.100 0.170 0.000 1.134 37 P CB -0.200 31.560 31.700 0.100 0.000 1.795 38 E N 3.233 123.598 120.200 0.276 0.000 3.131 38 E HA -0.137 4.215 4.350 0.003 0.000 0.258 38 E C 0.178 176.918 176.600 0.234 0.000 0.901 38 E CA -0.085 56.443 56.400 0.212 0.000 0.964 38 E CB 0.125 29.867 29.700 0.069 0.000 0.903 38 E HN 0.301 nan 8.360 nan 0.000 0.537 39 R N 2.776 123.476 120.500 0.333 0.000 2.652 39 R HA 0.123 4.465 4.340 0.003 0.000 0.271 39 R C 0.257 176.619 176.300 0.103 0.000 1.129 39 R CA -0.479 55.732 56.100 0.185 0.000 1.200 39 R CB 0.004 30.426 30.300 0.204 0.000 1.146 39 R HN 0.757 nan 8.270 nan 0.000 0.581 40 Q N 0.933 120.776 119.800 0.071 0.000 2.322 40 Q HA 0.390 4.732 4.340 0.003 0.000 0.265 40 Q C -1.412 174.625 176.000 0.061 0.000 0.985 40 Q CA -0.554 55.282 55.803 0.054 0.000 0.849 40 Q CB 1.746 30.502 28.738 0.029 0.000 1.274 40 Q HN 0.315 nan 8.270 nan 0.000 0.449 41 V N 5.921 125.874 119.914 0.066 0.000 2.815 41 V HA 0.591 4.713 4.120 0.003 0.000 0.314 41 V C -2.272 173.886 176.094 0.107 0.000 1.064 41 V CA -2.067 60.278 62.300 0.074 0.000 0.952 41 V CB 2.333 34.190 31.823 0.056 0.000 1.020 41 V HN 0.791 nan 8.190 nan 0.000 0.439 42 P HA 0.241 nan 4.420 nan 0.000 0.281 42 P C 0.973 178.441 177.300 0.280 0.000 1.249 42 P CA -0.355 62.901 63.100 0.261 0.000 0.810 42 P CB 0.617 32.451 31.700 0.223 0.000 1.008 43 F N 2.367 122.329 119.950 0.020 0.000 2.138 43 F HA -0.435 4.094 4.527 0.003 0.000 0.290 43 F C 1.457 177.274 175.800 0.027 0.000 1.133 43 F CA 2.245 60.256 58.000 0.019 0.000 1.280 43 F CB -2.179 36.830 39.000 0.015 0.000 0.924 43 F HN 0.251 nan 8.300 nan 0.000 0.528 44 N N -0.146 118.194 118.700 -0.600 0.000 2.494 44 N HA -0.068 4.674 4.740 0.003 0.000 0.182 44 N C 0.983 176.368 175.510 -0.208 0.000 1.076 44 N CA 1.251 54.000 53.050 -0.501 0.000 0.908 44 N CB -0.751 37.212 38.487 -0.874 0.000 0.967 44 N HN 0.648 nan 8.380 nan 0.000 0.449 45 E N -0.313 119.798 120.200 -0.149 0.000 2.482 45 E HA 0.088 4.440 4.350 0.003 0.000 0.196 45 E C -0.341 176.315 176.600 0.095 0.000 1.047 45 E CA 0.010 56.381 56.400 -0.047 0.000 0.869 45 E CB 0.430 30.091 29.700 -0.066 0.000 0.836 45 E HN 0.129 nan 8.360 nan 0.000 0.520 46 V N 1.129 121.097 119.914 0.090 0.000 2.834 46 V HA 0.430 4.552 4.120 0.003 0.000 0.313 46 V C 0.086 176.237 176.094 0.095 0.000 1.060 46 V CA -0.472 61.902 62.300 0.123 0.000 0.989 46 V CB 1.685 33.541 31.823 0.056 0.000 1.041 46 V HN 0.206 nan 8.190 nan 0.000 0.459 47 R N 2.591 123.111 120.500 0.033 0.000 2.733 47 R HA 0.556 4.898 4.340 0.003 0.000 0.272 47 R C -2.031 174.201 176.300 -0.114 0.000 1.029 47 R CA -0.980 55.073 56.100 -0.079 0.000 0.888 47 R CB 1.166 31.345 30.300 -0.201 0.000 1.251 47 R HN 0.491 nan 8.270 nan 0.000 0.464 48 L N 2.213 123.359 121.223 -0.128 0.000 2.395 48 L HA 0.431 4.772 4.340 0.003 0.000 0.269 48 L C -1.743 175.021 176.870 -0.177 0.000 1.133 48 L CA -2.118 52.643 54.840 -0.131 0.000 0.812 48 L CB 1.110 43.108 42.059 -0.102 0.000 1.125 48 L HN 0.541 nan 8.230 nan 0.000 0.452 49 P HA 0.094 nan 4.420 nan 0.000 0.270 49 P C -2.675 174.519 177.300 -0.178 0.000 1.227 49 P CA -1.092 61.895 63.100 -0.189 0.000 0.788 49 P CB -0.435 31.179 31.700 -0.144 0.000 0.926 50 P HA 0.284 nan 4.420 nan 0.000 0.282 50 P C -2.023 175.203 177.300 -0.124 0.000 1.249 50 P CA -1.429 61.568 63.100 -0.171 0.000 0.806 50 P CB -0.635 30.937 31.700 -0.214 0.000 0.984 51 P HA 0.476 nan 4.420 nan 0.000 0.297 51 P C -2.393 174.869 177.300 -0.063 0.000 1.303 51 P CA -0.804 62.255 63.100 -0.068 0.000 0.753 51 P CB -1.259 30.408 31.700 -0.056 0.000 1.281 58 I N 2.702 123.261 120.570 -0.019 0.000 2.571 58 I HA 0.379 4.551 4.170 0.003 0.000 0.286 58 I C -1.091 175.016 176.117 -0.016 0.000 1.134 58 I CA -0.390 60.871 61.300 -0.066 0.000 1.052 58 I CB 1.311 39.181 38.000 -0.216 0.000 1.237 58 I HN 0.634 nan 8.210 nan 0.000 0.435 59 S N 3.837 119.538 115.700 0.002 0.000 2.625 59 S HA 0.437 4.909 4.470 0.003 0.000 0.271 59 S C -0.681 173.938 174.600 0.031 0.000 1.161 59 S CA -1.059 57.157 58.200 0.027 0.000 0.820 59 S CB 2.422 65.632 63.200 0.017 0.000 1.137 59 S HN 0.660 nan 8.310 nan 0.000 0.470 60 E N 0.114 120.332 120.200 0.030 0.000 2.410 60 E HA 0.400 4.752 4.350 0.003 0.000 0.255 60 E C 1.165 177.782 176.600 0.028 0.000 1.194 60 E CA 0.175 56.598 56.400 0.037 0.000 0.955 60 E CB -0.261 29.449 29.700 0.016 0.000 0.988 60 E HN 1.558 nan 8.360 nan 0.000 0.461 61 G N 1.513 110.333 108.800 0.034 0.000 2.205 61 G HA2 -0.278 3.683 3.960 0.003 0.000 0.269 61 G HA3 -0.278 3.683 3.960 0.003 0.000 0.269 61 G C 0.067 174.979 174.900 0.021 0.000 0.977 61 G CA 0.638 45.754 45.100 0.026 0.000 0.652 61 G HN 0.692 nan 8.290 nan 0.000 0.539 62 D N 0.379 120.790 120.400 0.019 0.000 2.358 62 D HA 0.449 5.091 4.640 0.003 0.000 0.244 62 D C 0.564 176.868 176.300 0.005 0.000 1.163 62 D CA -0.152 53.852 54.000 0.007 0.000 0.945 62 D CB 0.833 41.632 40.800 -0.002 0.000 1.152 62 D HN 0.454 nan 8.370 nan 0.000 0.451 63 E N 0.475 120.672 120.200 -0.005 0.000 2.197 63 E HA 0.452 4.804 4.350 0.003 0.000 0.281 63 E C -0.790 175.795 176.600 -0.025 0.000 0.995 63 E CA -0.698 55.697 56.400 -0.009 0.000 0.808 63 E CB 0.923 30.619 29.700 -0.006 0.000 1.093 63 E HN 0.221 nan 8.360 nan 0.000 0.394 64 V N 0.489 120.386 119.914 -0.028 0.000 3.167 64 V HA 0.567 4.688 4.120 0.003 0.000 0.310 64 V C -0.763 175.317 176.094 -0.023 0.000 1.207 64 V CA -1.040 61.236 62.300 -0.040 0.000 1.059 64 V CB 1.806 33.601 31.823 -0.047 0.000 1.079 64 V HN 0.698 nan 8.190 nan 0.000 0.446 65 E N 0.338 120.537 120.200 -0.003 0.000 2.214 65 E HA 0.725 5.077 4.350 0.003 0.000 0.274 65 E C -1.199 175.551 176.600 0.250 0.000 0.977 65 E CA -0.624 55.838 56.400 0.104 0.000 0.827 65 E CB 2.702 32.458 29.700 0.094 0.000 1.130 65 E HN 0.582 nan 8.360 nan 0.000 0.394 66 V N 2.384 122.471 119.914 0.288 0.000 3.102 66 V HA 0.362 4.483 4.120 0.003 0.000 0.312 66 V C -1.925 174.361 176.094 0.318 0.000 1.135 66 V CA -0.753 61.735 62.300 0.313 0.000 1.022 66 V CB 2.087 33.961 31.823 0.085 0.000 1.056 66 V HN 0.717 nan 8.190 nan 0.000 0.436 67 Y N 3.519 123.779 120.300 -0.067 0.000 2.575 67 Y HA 0.771 5.323 4.550 0.002 0.000 0.326 67 Y C -0.033 175.773 175.900 -0.157 0.000 0.979 67 Y CA 0.429 58.223 58.100 -0.510 0.000 1.286 67 Y CB 1.022 38.856 38.460 -1.044 0.000 1.093 67 Y HN 0.707 nan 8.280 nan 0.000 0.501 68 S N 4.904 120.499 115.700 -0.175 0.000 2.790 68 S HA 0.752 5.224 4.470 0.003 0.000 0.292 68 S C -1.373 173.269 174.600 0.069 0.000 1.197 68 S CA -0.946 57.205 58.200 -0.082 0.000 0.851 68 S CB 1.383 64.544 63.200 -0.065 0.000 1.217 68 S HN 0.776 nan 8.310 nan 0.000 0.526 69 R N 0.046 120.521 120.500 -0.042 0.000 2.810 69 R HA 0.878 5.220 4.340 0.003 0.000 0.266 69 R C -0.679 175.534 176.300 -0.145 0.000 1.061 69 R CA -0.924 55.214 56.100 0.063 0.000 0.943 69 R CB 0.825 31.155 30.300 0.050 0.000 1.237 69 R HN 0.620 nan 8.270 nan 0.000 0.459 75 P HA 0.159 nan 4.420 nan 0.000 0.274 75 P C -0.323 177.049 177.300 0.121 0.000 1.264 75 P CA -0.407 62.727 63.100 0.057 0.000 0.795 75 P CB 0.454 32.172 31.700 0.030 0.000 1.064 76 C N -0.707 118.623 119.300 0.050 0.000 2.370 76 C HA 0.784 5.246 4.460 0.003 0.000 0.354 76 C C 0.911 175.725 174.990 -0.294 0.000 1.218 76 C CA 0.603 59.512 59.018 -0.182 0.000 2.154 76 C CB 0.507 27.970 27.740 -0.461 0.000 2.391 76 C HN 0.833 nan 8.230 nan 0.000 0.540 77 G N 1.318 109.748 108.800 -0.616 0.000 2.749 77 G HA2 0.567 4.528 3.960 0.003 0.000 0.300 77 G HA3 0.567 4.528 3.960 0.003 0.000 0.300 77 G C -2.149 172.217 174.900 -0.891 0.000 1.352 77 G CA -0.582 43.927 45.100 -0.986 0.000 0.789 77 G HN 0.682 nan 8.290 nan 0.000 0.509 78 W N 0.113 121.135 121.300 -0.463 0.000 2.335 78 W HA 0.644 5.306 4.660 0.003 0.000 0.307 78 W C -1.111 175.245 176.519 -0.272 0.000 1.117 78 W CA -0.422 56.837 57.345 -0.143 0.000 1.228 78 W CB 1.201 30.643 29.460 -0.029 0.000 1.240 78 W HN 0.376 nan 8.180 nan 0.000 0.468 79 W N 4.557 125.906 121.300 0.081 0.000 2.666 79 W HA 0.466 5.126 4.660 0.001 0.000 0.334 79 W C -0.564 175.875 176.519 -0.133 0.000 1.051 79 W CA -1.218 56.109 57.345 -0.030 0.000 1.224 79 W CB 0.620 30.054 29.460 -0.043 0.000 1.405 79 W HN -0.134 nan 8.180 nan 0.000 0.513 80 L N 3.129 124.421 121.223 0.115 0.000 2.416 80 L HA 0.631 4.972 4.340 0.003 0.000 0.272 80 L C 0.176 176.967 176.870 -0.132 0.000 1.161 80 L CA 0.241 55.089 54.840 0.014 0.000 0.845 80 L CB -0.108 41.985 42.059 0.057 0.000 1.119 80 L HN 0.665 nan 8.230 nan 0.000 0.464 81 A N 5.275 128.029 122.820 -0.110 0.000 2.568 81 A HA 0.726 5.047 4.320 0.003 0.000 0.291 81 A C -1.221 176.346 177.584 -0.028 0.000 1.159 81 A CA -0.716 51.245 52.037 -0.127 0.000 0.679 81 A CB 1.327 20.177 19.000 -0.250 0.000 1.285 81 A HN 0.593 nan 8.150 nan 0.000 0.428 82 K N 0.337 120.743 120.400 0.011 0.000 2.443 82 K HA 0.583 4.904 4.320 0.003 0.000 0.252 82 K C -1.530 175.102 176.600 0.054 0.000 0.933 82 K CA -0.564 55.742 56.287 0.031 0.000 0.792 82 K CB 2.043 34.568 32.500 0.042 0.000 1.185 82 K HN 0.478 nan 8.250 nan 0.000 0.425 83 V N 5.335 125.283 119.914 0.056 0.000 2.397 83 V HA 0.130 4.251 4.120 0.003 0.000 0.262 83 V C 1.088 177.224 176.094 0.070 0.000 1.047 83 V CA 0.156 62.508 62.300 0.087 0.000 1.003 83 V CB 0.565 32.452 31.823 0.107 0.000 1.037 83 V HN 0.757 nan 8.190 nan 0.000 0.480 84 R N 3.342 123.886 120.500 0.074 0.000 2.317 84 R HA 0.443 4.785 4.340 0.003 0.000 0.208 84 R C 0.268 176.596 176.300 0.047 0.000 0.914 84 R CA 0.281 56.415 56.100 0.055 0.000 1.060 84 R CB 0.371 30.704 30.300 0.055 0.000 1.015 84 R HN 0.740 nan 8.270 nan 0.000 0.498 85 M N 0.481 120.116 119.600 0.057 0.000 2.755 85 M HA 0.287 4.768 4.480 0.003 0.000 0.276 85 M C -2.023 174.294 176.300 0.027 0.000 1.129 85 M CA -0.674 54.645 55.300 0.032 0.000 0.832 85 M CB 1.939 34.555 32.600 0.026 0.000 1.700 85 M HN -0.056 nan 8.290 nan 0.000 0.518 86 M N 1.739 121.310 119.600 -0.049 0.000 2.531 86 M HA 0.744 5.226 4.480 0.003 0.000 0.286 86 M C -1.913 174.293 176.300 -0.158 0.000 1.232 86 M CA -0.807 54.379 55.300 -0.190 0.000 0.877 86 M CB 2.649 34.943 32.600 -0.511 0.000 1.726 86 M HN 0.697 nan 8.290 nan 0.000 0.463 87 K N 0.940 121.250 120.400 -0.150 0.000 2.582 87 K HA 0.542 4.863 4.320 0.003 0.000 0.259 87 K C 0.005 176.644 176.600 0.064 0.000 0.973 87 K CA 0.687 56.952 56.287 -0.037 0.000 0.880 87 K CB 1.712 34.213 32.500 0.001 0.000 1.310 87 K HN 1.164 nan 8.250 nan 0.000 0.443 88 G N 2.825 111.650 108.800 0.041 0.000 2.622 88 G HA2 -0.350 3.612 3.960 0.003 0.000 0.307 88 G HA3 -0.350 3.612 3.960 0.003 0.000 0.307 88 G C 0.724 175.634 174.900 0.017 0.000 1.226 88 G CA 0.494 45.647 45.100 0.088 0.000 0.997 88 G HN 0.652 nan 8.290 nan 0.000 0.551 89 E N 0.215 120.392 120.200 -0.039 0.000 2.110 89 E HA -0.008 4.343 4.350 0.003 0.000 0.193 89 E C 0.972 177.523 176.600 -0.082 0.000 0.988 89 E CA 1.139 57.377 56.400 -0.270 0.000 0.804 89 E CB -0.091 29.096 29.700 -0.855 0.000 0.745 89 E HN 0.348 nan 8.360 nan 0.000 0.458 90 F N -0.213 119.779 119.950 0.070 0.000 2.425 90 F HA 0.324 4.852 4.527 0.001 0.000 0.331 90 F C -0.166 175.700 175.800 0.110 0.000 1.085 90 F CA -0.937 57.180 58.000 0.194 0.000 1.028 90 F CB 0.605 39.674 39.000 0.114 0.000 1.177 90 F HN -0.216 nan 8.300 nan 0.000 0.487 91 Y N 0.573 121.005 120.300 0.220 0.000 2.409 91 Y HA 0.580 5.131 4.550 0.001 0.000 0.343 91 Y C -0.457 175.515 175.900 0.120 0.000 0.973 91 Y CA -1.670 56.508 58.100 0.129 0.000 1.064 91 Y CB 1.388 39.892 38.460 0.073 0.000 1.207 91 Y HN 0.252 nan 8.280 nan 0.000 0.452 92 V N 5.747 125.795 119.914 0.224 0.000 2.432 92 V HA 0.474 4.596 4.120 0.003 0.000 0.275 92 V C -0.011 176.176 176.094 0.155 0.000 1.043 92 V CA -0.376 62.019 62.300 0.159 0.000 0.925 92 V CB 0.549 32.430 31.823 0.097 0.000 0.985 92 V HN 0.669 nan 8.190 nan 0.000 0.466 93 I N 2.100 122.766 120.570 0.159 0.000 3.145 93 I HA 0.852 5.024 4.170 0.003 0.000 0.313 93 I C -0.668 175.561 176.117 0.188 0.000 1.122 93 I CA -0.778 60.617 61.300 0.158 0.000 0.987 93 I CB 2.370 40.462 38.000 0.155 0.000 1.236 93 I HN 0.582 nan 8.210 nan 0.000 0.453 94 E N 1.197 121.513 120.200 0.194 0.000 2.304 94 E HA 0.425 4.777 4.350 0.003 0.000 0.277 94 E C -1.828 174.936 176.600 0.274 0.000 0.898 94 E CA -0.603 55.935 56.400 0.230 0.000 0.764 94 E CB 1.474 31.258 29.700 0.140 0.000 1.216 94 E HN 0.568 nan 8.360 nan 0.000 0.419 101 T N -0.598 114.136 114.554 0.300 0.000 4.236 101 T HA -0.085 4.266 4.350 0.003 0.000 0.355 101 T C -0.394 174.476 174.700 0.283 0.000 0.756 101 T CA 0.423 62.678 62.100 0.259 0.000 2.010 101 T CB -2.887 66.067 68.868 0.144 0.000 1.852 101 T HN 1.608 nan 8.240 nan 0.000 0.945 102 Y N 1.323 121.598 120.300 -0.041 0.000 2.378 102 Y HA 0.835 5.386 4.550 0.002 0.000 0.351 102 Y C 1.232 177.094 175.900 -0.062 0.000 1.351 102 Y CA -1.412 56.616 58.100 -0.120 0.000 1.616 102 Y CB 0.643 38.929 38.460 -0.290 0.000 1.622 102 Y HN 0.690 nan 8.280 nan 0.000 0.568 103 N N -0.593 118.151 118.700 0.074 0.000 2.525 103 N HA 0.466 5.207 4.740 0.003 0.000 0.270 103 N C -1.931 173.606 175.510 0.046 0.000 1.321 103 N CA -0.868 52.226 53.050 0.074 0.000 0.797 103 N CB 2.549 41.063 38.487 0.045 0.000 1.529 103 N HN 0.631 nan 8.380 nan 0.000 0.491 104 E N 0.746 120.999 120.200 0.088 0.000 2.393 104 E HA 0.292 4.644 4.350 0.003 0.000 0.282 104 E C -1.807 174.868 176.600 0.126 0.000 1.096 104 E CA -0.509 55.942 56.400 0.085 0.000 0.866 104 E CB 0.908 30.651 29.700 0.072 0.000 1.232 104 E HN 0.424 nan 8.360 nan 0.000 0.431 105 I N 3.821 124.465 120.570 0.124 0.000 2.312 105 I HA 0.376 4.548 4.170 0.003 0.000 0.290 105 I C 0.305 176.547 176.117 0.208 0.000 1.008 105 I CA -0.451 60.958 61.300 0.181 0.000 1.226 105 I CB 1.287 39.386 38.000 0.166 0.000 1.371 105 I HN 0.452 nan 8.210 nan 0.000 0.468 106 V N 2.464 122.513 119.914 0.225 0.000 3.240 106 V HA 0.854 4.976 4.120 0.003 0.000 0.306 106 V C -0.026 176.177 176.094 0.182 0.000 1.227 106 V CA -0.374 62.028 62.300 0.170 0.000 1.047 106 V CB 1.927 33.811 31.823 0.101 0.000 1.203 106 V HN 0.732 nan 8.190 nan 0.000 0.471 107 T N -2.943 111.648 114.554 0.062 0.000 2.907 107 T HA 0.495 4.847 4.350 0.003 0.000 0.290 107 T C 0.606 175.220 174.700 -0.143 0.000 1.066 107 T CA 0.142 62.255 62.100 0.022 0.000 1.012 107 T CB 1.375 70.273 68.868 0.050 0.000 1.184 107 T HN 0.826 nan 8.240 nan 0.000 0.522 108 F N 1.819 121.601 119.950 -0.279 0.000 2.082 108 F HA -0.262 4.267 4.527 0.004 0.000 0.298 108 F C 2.605 178.312 175.800 -0.155 0.000 1.091 108 F CA 2.393 60.224 58.000 -0.282 0.000 1.230 108 F CB 0.014 38.975 39.000 -0.064 0.000 0.983 108 F HN 0.871 nan 8.300 nan 0.000 0.485 109 E N -0.169 120.183 120.200 0.254 0.000 2.274 109 E HA -0.185 4.166 4.350 0.003 0.000 0.194 109 E C 1.662 178.348 176.600 0.143 0.000 0.996 109 E CA 0.625 57.139 56.400 0.190 0.000 0.840 109 E CB -0.549 29.198 29.700 0.077 0.000 0.772 109 E HN 0.445 nan 8.360 nan 0.000 0.491 110 R N 0.597 121.159 120.500 0.103 0.000 2.363 110 R HA 0.309 4.651 4.340 0.003 0.000 0.236 110 R C -0.171 176.246 176.300 0.195 0.000 0.966 110 R CA 0.070 56.241 56.100 0.119 0.000 1.100 110 R CB 0.199 30.559 30.300 0.099 0.000 1.125 110 R HN 0.204 nan 8.270 nan 0.000 0.514 111 L N 0.724 122.078 121.223 0.217 0.000 2.466 111 L HA 0.527 4.869 4.340 0.003 0.000 0.258 111 L C -1.096 175.823 176.870 0.082 0.000 0.973 111 L CA -0.924 53.973 54.840 0.096 0.000 0.826 111 L CB 2.421 44.352 42.059 -0.214 0.000 1.372 111 L HN 0.122 nan 8.230 nan 0.000 0.409 112 R N 2.138 122.628 120.500 -0.016 0.000 2.728 112 R HA 0.422 4.764 4.340 0.003 0.000 0.259 112 R C -3.261 172.953 176.300 -0.142 0.000 1.057 112 R CA -1.450 54.576 56.100 -0.124 0.000 0.908 112 R CB 1.467 31.615 30.300 -0.252 0.000 1.259 112 R HN 0.175 nan 8.270 nan 0.000 0.472 113 P HA -0.045 nan 4.420 nan 0.000 0.264 113 P C 0.152 177.362 177.300 -0.150 0.000 1.183 113 P CA -0.291 62.735 63.100 -0.123 0.000 0.763 113 P CB 0.420 32.056 31.700 -0.106 0.000 0.807 114 V N 3.660 123.503 119.914 -0.120 0.000 2.625 114 V HA -0.155 3.966 4.120 0.003 0.000 0.305 114 V C 1.234 177.223 176.094 -0.175 0.000 1.055 114 V CA 0.552 62.772 62.300 -0.133 0.000 1.209 114 V CB -0.597 31.173 31.823 -0.090 0.000 0.877 114 V HN 0.614 nan 8.190 nan 0.000 0.489 115 N N 5.195 123.749 118.700 -0.243 0.000 2.406 115 N HA 0.041 4.783 4.740 0.003 0.000 0.274 115 N C 0.538 175.917 175.510 -0.219 0.000 1.249 115 N CA -0.130 52.761 53.050 -0.265 0.000 0.951 115 N CB 0.795 39.061 38.487 -0.368 0.000 1.241 115 N HN 0.664 nan 8.380 nan 0.000 0.485 116 Q N 1.090 120.792 119.800 -0.164 0.000 2.217 116 Q HA 0.310 4.651 4.340 0.003 0.000 0.226 116 Q C -0.072 175.852 176.000 -0.126 0.000 0.875 116 Q CA -0.530 55.196 55.803 -0.129 0.000 0.974 116 Q CB -0.382 28.300 28.738 -0.092 0.000 1.079 116 Q HN 0.337 nan 8.270 nan 0.000 0.463 117 N N 2.490 121.094 118.700 -0.159 0.000 2.207 117 N HA 0.053 4.795 4.740 0.003 0.000 0.223 117 N C -0.161 175.267 175.510 -0.136 0.000 1.339 117 N CA 0.375 53.338 53.050 -0.145 0.000 0.889 117 N CB 0.496 38.879 38.487 -0.173 0.000 1.128 117 N HN 0.240 nan 8.380 nan 0.000 0.456 118 K N -1.064 119.272 120.400 -0.106 0.000 2.464 118 K HA 0.300 4.621 4.320 0.003 0.000 0.253 118 K C -0.186 176.380 176.600 -0.057 0.000 0.933 118 K CA -0.771 55.472 56.287 -0.074 0.000 0.801 118 K CB 1.016 33.489 32.500 -0.046 0.000 1.271 118 K HN 0.591 nan 8.250 nan 0.000 0.430 119 T N -0.946 113.589 114.554 -0.032 0.000 2.734 119 T HA 0.144 4.495 4.350 0.003 0.000 0.314 119 T C 0.781 175.489 174.700 0.013 0.000 1.057 119 T CA -0.463 61.635 62.100 -0.003 0.000 1.047 119 T CB 0.520 69.392 68.868 0.007 0.000 0.991 119 T HN 0.296 nan 8.240 nan 0.000 0.540 120 V N 0.000 119.939 119.914 0.042 0.000 2.409 120 V HA 0.000 4.122 4.120 0.003 0.000 0.244 120 V CA 0.000 62.346 62.300 0.076 0.000 1.235 120 V CB 0.000 31.884 31.823 0.102 0.000 1.184 120 V HN 0.000 nan 8.190 nan 0.000 0.556