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 2a9i_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPLTPSTYIR NLNVGILRKL SDFIDPQEGW KKLAVAIKKP SGDDRYNQFH DATA SEQUENCE IRRFEALLQT GLSPTCELLF DWGTTNCTVG DLVDLLVQIE LFAPATLLLP DATA SEQUENCE DAVPQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 4 P HA 0.270 nan 4.420 nan 0.000 0.265 4 P C -0.229 177.066 177.300 -0.008 0.000 1.193 4 P CA -0.389 62.709 63.100 -0.002 0.000 0.765 4 P CB 0.144 31.842 31.700 -0.004 0.000 0.823 5 L N 2.280 123.501 121.223 -0.003 0.000 2.461 5 L HA 0.243 4.583 4.340 0.000 0.000 0.272 5 L C 1.367 178.228 176.870 -0.016 0.000 1.197 5 L CA 0.159 54.994 54.840 -0.009 0.000 0.836 5 L CB 0.179 42.240 42.059 0.004 0.000 1.105 5 L HN 0.628 nan 8.230 nan 0.000 0.477 6 T N -1.544 112.992 114.554 -0.029 0.000 2.887 6 T HA 0.417 4.767 4.350 0.000 0.000 0.292 6 T C -2.262 172.419 174.700 -0.033 0.000 1.087 6 T CA -1.847 60.235 62.100 -0.031 0.000 1.009 6 T CB 2.048 70.890 68.868 -0.044 0.000 1.203 6 T HN 0.224 nan 8.240 nan 0.000 0.518 7 P HA -0.020 nan 4.420 nan 0.000 0.218 7 P C 1.364 178.641 177.300 -0.039 0.000 1.146 7 P CA 0.922 64.013 63.100 -0.016 0.000 0.813 7 P CB -0.035 31.662 31.700 -0.006 0.000 0.778 8 S N -2.178 113.477 115.700 -0.075 0.000 2.527 8 S HA 0.007 4.477 4.470 0.000 0.000 0.222 8 S C 0.827 175.270 174.600 -0.262 0.000 0.985 8 S CA 0.516 58.631 58.200 -0.141 0.000 0.921 8 S CB -0.901 62.212 63.200 -0.145 0.000 0.772 8 S HN 0.207 nan 8.310 nan 0.000 0.529 9 T N 3.186 117.627 114.554 -0.189 0.000 2.908 9 T HA 0.054 4.404 4.350 0.000 0.000 0.301 9 T C -0.316 174.285 174.700 -0.165 0.000 1.019 9 T CA 0.341 62.319 62.100 -0.204 0.000 1.152 9 T CB -0.082 68.734 68.868 -0.087 0.000 0.966 9 T HN 0.139 nan 8.240 nan 0.000 0.540 10 Y N 2.764 123.034 120.300 -0.051 0.000 2.346 10 Y HA 0.140 4.689 4.550 -0.000 0.000 0.330 10 Y C 1.628 177.477 175.900 -0.085 0.000 1.178 10 Y CA -1.441 56.608 58.100 -0.084 0.000 1.331 10 Y CB 0.097 38.510 38.460 -0.079 0.000 1.253 10 Y HN 0.461 nan 8.280 nan 0.000 0.529 11 I N 2.231 122.820 120.570 0.033 0.000 2.248 11 I HA -0.295 3.875 4.170 0.000 0.000 0.248 11 I C 2.207 178.345 176.117 0.035 0.000 1.107 11 I CA 1.536 62.824 61.300 -0.019 0.000 1.373 11 I CB -0.738 37.155 38.000 -0.178 0.000 1.055 11 I HN 0.690 nan 8.210 nan 0.000 0.418 12 R N 0.737 121.252 120.500 0.026 0.000 2.328 12 R HA -0.060 4.280 4.340 0.000 0.000 0.207 12 R C 0.924 177.254 176.300 0.051 0.000 1.056 12 R CA 0.980 57.099 56.100 0.032 0.000 1.016 12 R CB -0.451 29.834 30.300 -0.025 0.000 0.872 12 R HN 0.297 nan 8.270 nan 0.000 0.471 13 N N 0.608 119.355 118.700 0.078 0.000 2.230 13 N HA 0.167 4.907 4.740 0.000 0.000 0.202 13 N C -0.223 175.318 175.510 0.052 0.000 1.119 13 N CA -0.007 53.081 53.050 0.064 0.000 0.851 13 N CB 0.439 38.975 38.487 0.081 0.000 0.990 13 N HN 0.172 nan 8.380 nan 0.000 0.497 14 L N 1.960 123.222 121.223 0.064 0.000 2.426 14 L HA 0.067 4.407 4.340 0.000 0.000 0.271 14 L C 0.701 177.612 176.870 0.068 0.000 1.169 14 L CA -0.559 54.320 54.840 0.065 0.000 0.836 14 L CB 0.318 42.426 42.059 0.082 0.000 1.112 14 L HN 0.191 nan 8.230 nan 0.000 0.465 15 N N 1.712 120.446 118.700 0.056 0.000 2.424 15 N HA 0.078 4.818 4.740 0.000 0.000 0.257 15 N C 0.659 176.210 175.510 0.068 0.000 1.250 15 N CA -0.729 52.352 53.050 0.051 0.000 0.946 15 N CB 0.656 39.165 38.487 0.036 0.000 1.175 15 N HN 0.269 nan 8.380 nan 0.000 0.477 16 V N 0.361 120.312 119.914 0.061 0.000 2.332 16 V HA -0.189 3.931 4.120 0.000 0.000 0.248 16 V C 2.319 178.450 176.094 0.062 0.000 1.055 16 V CA 2.435 64.779 62.300 0.073 0.000 1.038 16 V CB -1.487 30.369 31.823 0.054 0.000 0.651 16 V HN 0.926 nan 8.190 nan 0.000 0.450 17 G N -0.284 108.545 108.800 0.048 0.000 2.440 17 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 17 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 17 G C 1.568 176.498 174.900 0.050 0.000 1.154 17 G CA 1.098 46.222 45.100 0.040 0.000 0.767 17 G HN 0.501 nan 8.290 nan 0.000 0.552 18 I N 0.234 120.840 120.570 0.060 0.000 2.286 18 I HA -0.060 4.110 4.170 0.000 0.000 0.245 18 I C 2.685 178.849 176.117 0.079 0.000 1.104 18 I CA 0.445 61.789 61.300 0.074 0.000 1.397 18 I CB -0.179 37.864 38.000 0.071 0.000 1.072 18 I HN 0.129 nan 8.210 nan 0.000 0.417 19 L N 0.278 121.548 121.223 0.079 0.000 2.046 19 L HA -0.205 4.135 4.340 0.000 0.000 0.208 19 L C 2.781 179.673 176.870 0.037 0.000 1.077 19 L CA 1.469 56.352 54.840 0.071 0.000 0.747 19 L CB -0.601 41.530 42.059 0.119 0.000 0.896 19 L HN 0.164 nan 8.230 nan 0.000 0.432 20 R N -0.055 120.466 120.500 0.036 0.000 2.081 20 R HA -0.200 4.140 4.340 0.000 0.000 0.235 20 R C 2.334 178.629 176.300 -0.007 0.000 1.131 20 R CA 1.325 57.429 56.100 0.006 0.000 0.960 20 R CB -0.275 30.029 30.300 0.007 0.000 0.856 20 R HN 0.083 nan 8.270 nan 0.000 0.436 21 K N 1.340 121.751 120.400 0.019 0.000 2.097 21 K HA -0.039 4.281 4.320 0.000 0.000 0.205 21 K C 1.895 178.549 176.600 0.090 0.000 1.050 21 K CA 1.156 57.446 56.287 0.006 0.000 0.938 21 K CB -0.335 32.207 32.500 0.070 0.000 0.718 21 K HN 0.094 nan 8.250 nan 0.000 0.442 22 L N 0.258 121.570 121.223 0.148 0.000 2.042 22 L HA -0.205 4.136 4.340 0.000 0.000 0.210 22 L C 2.214 179.163 176.870 0.132 0.000 1.076 22 L CA 1.505 56.465 54.840 0.200 0.000 0.749 22 L CB -0.479 41.652 42.059 0.121 0.000 0.893 22 L HN 0.155 nan 8.230 nan 0.000 0.432 23 S N -0.316 115.405 115.700 0.035 0.000 2.370 23 S HA -0.212 4.258 4.470 0.000 0.000 0.226 23 S C 1.522 176.112 174.600 -0.016 0.000 1.033 23 S CA 1.535 59.728 58.200 -0.011 0.000 1.011 23 S CB -0.346 62.818 63.200 -0.059 0.000 0.852 23 S HN 0.460 nan 8.310 nan 0.000 0.457 24 D N 0.533 120.885 120.400 -0.079 0.000 2.144 24 D HA -0.055 4.585 4.640 0.000 0.000 0.199 24 D C 1.462 177.664 176.300 -0.164 0.000 0.984 24 D CA 0.992 54.886 54.000 -0.177 0.000 0.834 24 D CB -0.285 40.309 40.800 -0.344 0.000 0.955 24 D HN 0.375 nan 8.370 nan 0.000 0.465 25 F N 0.025 119.982 119.950 0.012 0.000 2.416 25 F HA 0.148 4.675 4.527 -0.000 0.000 0.296 25 F C 2.303 178.112 175.800 0.014 0.000 1.099 25 F CA 0.401 58.410 58.000 0.014 0.000 1.427 25 F CB -0.026 38.982 39.000 0.014 0.000 1.079 25 F HN -0.071 nan 8.300 nan 0.000 0.536 26 I N -1.388 119.302 120.570 0.199 0.000 3.616 26 I HA -0.053 4.117 4.170 0.000 0.000 0.296 26 I C 1.552 177.770 176.117 0.168 0.000 1.226 26 I CA 0.257 61.642 61.300 0.142 0.000 1.394 26 I CB -0.123 37.944 38.000 0.112 0.000 1.171 26 I HN -0.150 nan 8.210 nan 0.000 0.442 27 D N 1.322 121.810 120.400 0.146 0.000 2.117 27 D HA -0.029 4.611 4.640 0.000 0.000 0.197 27 D C -1.486 174.956 176.300 0.236 0.000 0.987 27 D CA 0.960 55.084 54.000 0.207 0.000 0.829 27 D CB -1.392 39.432 40.800 0.040 0.000 0.961 27 D HN 0.228 nan 8.370 nan 0.000 0.460 28 P HA 0.071 nan 4.420 nan 0.000 0.269 28 P C -0.285 177.064 177.300 0.082 0.000 1.215 28 P CA 0.303 63.461 63.100 0.096 0.000 0.780 28 P CB 0.349 32.084 31.700 0.059 0.000 0.898 29 Q N 0.789 120.624 119.800 0.058 0.000 2.475 29 Q HA -0.288 4.052 4.340 0.000 0.000 0.280 29 Q C -0.214 175.756 176.000 -0.050 0.000 1.234 29 Q CA 0.779 56.588 55.803 0.010 0.000 0.873 29 Q CB -1.989 26.750 28.738 0.002 0.000 1.256 29 Q HN 0.579 nan 8.270 nan 0.000 0.475 30 E N -3.410 116.755 120.200 -0.057 0.000 2.883 30 E HA -0.314 4.036 4.350 0.000 0.000 0.271 30 E C 1.248 177.572 176.600 -0.460 0.000 1.049 30 E CA 0.341 56.527 56.400 -0.357 0.000 0.817 30 E CB -1.441 28.052 29.700 -0.345 0.000 1.407 30 E HN 0.787 nan 8.360 nan 0.000 0.434 31 G N 1.138 109.821 108.800 -0.195 0.000 2.440 31 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 31 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 31 G C 1.143 175.928 174.900 -0.191 0.000 1.154 31 G CA 1.009 46.024 45.100 -0.143 0.000 0.767 31 G HN 0.594 nan 8.290 nan 0.000 0.552 32 W N 0.989 122.240 121.300 -0.083 0.000 2.402 32 W HA 0.089 4.749 4.660 0.000 0.000 0.286 32 W C 1.915 178.358 176.519 -0.125 0.000 1.221 32 W CA 0.996 58.264 57.345 -0.129 0.000 1.257 32 W CB -0.666 28.703 29.460 -0.152 0.000 1.120 32 W HN 0.259 nan 8.180 nan 0.000 0.551 33 K N 1.356 120.945 120.400 -1.353 0.000 2.103 33 K HA -0.123 4.197 4.320 0.000 0.000 0.204 33 K C 2.220 178.524 176.600 -0.492 0.000 1.052 33 K CA 1.389 56.990 56.287 -1.144 0.000 0.945 33 K CB -0.122 31.516 32.500 -1.437 0.000 0.722 33 K HN -0.028 nan 8.250 nan 0.000 0.443 34 K N 0.583 120.737 120.400 -0.410 0.000 2.063 34 K HA -0.186 4.134 4.320 0.000 0.000 0.208 34 K C 2.086 178.570 176.600 -0.194 0.000 1.048 34 K CA 1.348 57.486 56.287 -0.249 0.000 0.928 34 K CB -0.193 32.178 32.500 -0.215 0.000 0.713 34 K HN 0.095 nan 8.250 nan 0.000 0.442 35 L N 0.974 122.085 121.223 -0.187 0.000 2.027 35 L HA -0.056 4.284 4.340 0.000 0.000 0.206 35 L C 2.228 179.001 176.870 -0.162 0.000 1.074 35 L CA 1.757 56.499 54.840 -0.163 0.000 0.745 35 L CB -0.730 41.251 42.059 -0.131 0.000 0.898 35 L HN 0.119 nan 8.230 nan 0.000 0.433 36 A N -0.941 121.807 122.820 -0.121 0.000 1.908 36 A HA -0.180 4.140 4.320 0.000 0.000 0.218 36 A C 2.251 179.870 177.584 0.058 0.000 1.181 36 A CA 2.191 54.207 52.037 -0.036 0.000 0.627 36 A CB -1.181 17.868 19.000 0.083 0.000 0.818 36 A HN 0.330 nan 8.150 nan 0.000 0.445 37 V N -0.519 119.383 119.914 -0.019 0.000 2.515 37 V HA -0.154 3.966 4.120 0.000 0.000 0.250 37 V C 2.871 178.947 176.094 -0.030 0.000 1.058 37 V CA 1.656 63.953 62.300 -0.005 0.000 1.064 37 V CB -0.890 30.898 31.823 -0.059 0.000 0.675 37 V HN 0.612 nan 8.190 nan 0.000 0.461 38 A N -0.558 122.215 122.820 -0.078 0.000 2.119 38 A HA 0.145 4.465 4.320 0.000 0.000 0.216 38 A C 1.130 178.646 177.584 -0.114 0.000 1.152 38 A CA 0.364 52.344 52.037 -0.095 0.000 0.708 38 A CB -0.347 18.582 19.000 -0.119 0.000 0.805 38 A HN 0.494 nan 8.150 nan 0.000 0.460 39 I N 1.571 122.050 120.570 -0.151 0.000 2.471 39 I HA 0.127 4.297 4.170 0.000 0.000 0.286 39 I C -0.289 175.750 176.117 -0.131 0.000 1.079 39 I CA -0.178 60.971 61.300 -0.251 0.000 1.398 39 I CB 0.843 38.548 38.000 -0.492 0.000 1.403 39 I HN 0.041 nan 8.210 nan 0.000 0.530 40 K N 6.789 127.142 120.400 -0.078 0.000 2.203 40 K HA 0.519 4.839 4.320 0.000 0.000 0.251 40 K C -0.419 176.180 176.600 -0.002 0.000 0.944 40 K CA -0.939 55.327 56.287 -0.035 0.000 0.829 40 K CB 1.655 34.149 32.500 -0.009 0.000 1.125 40 K HN 0.393 nan 8.250 nan 0.000 0.430 41 K N 1.393 121.784 120.400 -0.014 0.000 2.120 41 K HA 0.129 4.449 4.320 0.000 0.000 0.245 41 K C -1.556 175.060 176.600 0.026 0.000 1.024 41 K CA -1.596 54.697 56.287 0.010 0.000 0.906 41 K CB 0.053 32.546 32.500 -0.012 0.000 1.051 41 K HN 0.131 nan 8.250 nan 0.000 0.491 42 P HA -0.174 nan 4.420 nan 0.000 0.221 42 P C 1.018 178.331 177.300 0.022 0.000 1.145 42 P CA 1.201 64.320 63.100 0.032 0.000 0.795 42 P CB 0.110 31.828 31.700 0.031 0.000 0.775 43 S N -1.826 113.883 115.700 0.015 0.000 2.515 43 S HA 0.105 4.575 4.470 0.000 0.000 0.231 43 S C 1.829 176.435 174.600 0.010 0.000 0.987 43 S CA 0.897 59.105 58.200 0.012 0.000 0.936 43 S CB -1.302 61.903 63.200 0.009 0.000 0.766 43 S HN 0.301 nan 8.310 nan 0.000 0.528 44 G N 0.680 109.487 108.800 0.010 0.000 2.217 44 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 44 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 44 G C -0.285 174.615 174.900 0.001 0.000 0.990 44 G CA 0.120 45.225 45.100 0.007 0.000 0.627 44 G HN 0.573 nan 8.290 nan 0.000 0.522 45 D N 1.802 122.203 120.400 0.001 0.000 2.382 45 D HA 0.415 5.055 4.640 0.000 0.000 0.240 45 D C 0.365 176.658 176.300 -0.011 0.000 1.146 45 D CA -0.132 53.868 54.000 -0.001 0.000 0.897 45 D CB 0.398 41.200 40.800 0.003 0.000 1.197 45 D HN 0.189 nan 8.370 nan 0.000 0.432 46 D N 0.488 120.886 120.400 -0.004 0.000 2.458 46 D HA -0.023 4.617 4.640 0.000 0.000 0.243 46 D C 1.270 177.538 176.300 -0.052 0.000 1.146 46 D CA 0.085 54.079 54.000 -0.010 0.000 0.877 46 D CB 0.733 41.550 40.800 0.029 0.000 1.176 46 D HN 0.319 nan 8.370 nan 0.000 0.461 47 R N 2.110 122.522 120.500 -0.146 0.000 2.115 47 R HA -0.089 4.251 4.340 0.000 0.000 0.226 47 R C -0.165 175.812 176.300 -0.538 0.000 1.100 47 R CA 0.916 56.788 56.100 -0.380 0.000 0.980 47 R CB 0.141 30.104 30.300 -0.563 0.000 0.875 47 R HN 0.408 nan 8.270 nan 0.000 0.445 48 Y N 1.621 121.965 120.300 0.073 0.000 2.328 48 Y HA 0.218 4.768 4.550 -0.000 0.000 0.337 48 Y C -0.201 175.853 175.900 0.257 0.000 0.966 48 Y CA -1.736 56.475 58.100 0.185 0.000 1.136 48 Y CB 1.051 39.634 38.460 0.204 0.000 1.170 48 Y HN 0.197 nan 8.280 nan 0.000 0.470 49 N N 0.676 119.704 118.700 0.547 0.000 2.364 49 N HA 0.082 4.822 4.740 0.000 0.000 0.264 49 N C 0.623 176.195 175.510 0.103 0.000 1.263 49 N CA -0.354 52.827 53.050 0.218 0.000 0.959 49 N CB 0.567 39.125 38.487 0.119 0.000 1.204 49 N HN 0.654 nan 8.380 nan 0.000 0.550 50 Q N -1.309 118.458 119.800 -0.056 0.000 2.135 50 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 50 Q C 1.101 176.911 176.000 -0.317 0.000 0.981 50 Q CA 1.635 57.303 55.803 -0.224 0.000 0.856 50 Q CB -0.366 28.115 28.738 -0.428 0.000 0.902 50 Q HN 0.620 nan 8.270 nan 0.000 0.425 51 F N -0.889 119.003 119.950 -0.097 0.000 2.206 51 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 51 F C 1.922 177.628 175.800 -0.155 0.000 1.090 51 F CA 1.226 59.144 58.000 -0.138 0.000 1.323 51 F CB -0.455 38.430 39.000 -0.193 0.000 1.028 51 F HN 0.173 nan 8.300 nan 0.000 0.492 52 H N -0.239 118.874 119.070 0.071 0.000 2.319 52 H HA -0.151 4.406 4.556 0.000 0.000 0.299 52 H C 2.302 177.405 175.328 -0.375 0.000 1.092 52 H CA 1.824 57.773 56.048 -0.165 0.000 1.302 52 H CB -0.301 29.481 29.762 0.033 0.000 1.373 52 H HN 0.173 nan 8.280 nan 0.000 0.497 53 I N 0.340 120.948 120.570 0.062 0.000 2.226 53 I HA -0.257 3.913 4.170 0.000 0.000 0.245 53 I C 2.693 178.928 176.117 0.197 0.000 1.100 53 I CA 1.096 62.527 61.300 0.219 0.000 1.374 53 I CB -0.244 37.895 38.000 0.232 0.000 1.057 53 I HN 0.196 nan 8.210 nan 0.000 0.413 54 R N 1.144 121.682 120.500 0.063 0.000 2.096 54 R HA -0.199 4.141 4.340 0.000 0.000 0.235 54 R C 2.530 178.853 176.300 0.038 0.000 1.127 54 R CA 1.405 57.542 56.100 0.063 0.000 0.968 54 R CB -0.225 30.084 30.300 0.014 0.000 0.861 54 R HN 0.240 nan 8.270 nan 0.000 0.440 55 R N -0.351 120.126 120.500 -0.038 0.000 2.081 55 R HA -0.155 4.185 4.340 0.000 0.000 0.235 55 R C 1.908 178.173 176.300 -0.059 0.000 1.131 55 R CA 1.707 57.761 56.100 -0.076 0.000 0.960 55 R CB -0.274 29.942 30.300 -0.140 0.000 0.856 55 R HN 0.186 nan 8.270 nan 0.000 0.436 56 F N 1.145 121.064 119.950 -0.052 0.000 2.134 56 F HA -0.108 4.419 4.527 0.000 0.000 0.299 56 F C 2.401 177.919 175.800 -0.469 0.000 1.097 56 F CA 1.329 59.166 58.000 -0.272 0.000 1.264 56 F CB -0.884 37.926 39.000 -0.317 0.000 1.001 56 F HN 0.190 nan 8.300 nan 0.000 0.479 57 E N 0.174 120.317 120.200 -0.095 0.000 2.118 57 E HA -0.198 4.152 4.350 0.000 0.000 0.195 57 E C 2.293 178.857 176.600 -0.061 0.000 0.992 57 E CA 1.078 57.439 56.400 -0.064 0.000 0.804 57 E CB -0.183 29.676 29.700 0.266 0.000 0.741 57 E HN 0.285 nan 8.360 nan 0.000 0.458 58 A N 0.613 123.419 122.820 -0.023 0.000 2.067 58 A HA -0.113 4.207 4.320 0.000 0.000 0.219 58 A C 2.074 179.632 177.584 -0.043 0.000 1.158 58 A CA 0.713 52.740 52.037 -0.015 0.000 0.661 58 A CB -0.507 18.496 19.000 0.004 0.000 0.801 58 A HN 0.288 nan 8.150 nan 0.000 0.452 59 L N -0.675 120.499 121.223 -0.081 0.000 2.079 59 L HA -0.128 4.212 4.340 0.000 0.000 0.210 59 L C 0.240 177.048 176.870 -0.103 0.000 1.081 59 L CA 0.553 55.337 54.840 -0.093 0.000 0.752 59 L CB -0.640 41.342 42.059 -0.128 0.000 0.896 59 L HN 0.337 nan 8.230 nan 0.000 0.433 60 L N 0.963 122.107 121.223 -0.133 0.000 2.334 60 L HA 0.198 4.538 4.340 0.000 0.000 0.286 60 L C 0.113 176.958 176.870 -0.042 0.000 1.108 60 L CA 0.394 55.185 54.840 -0.082 0.000 0.875 60 L CB 0.111 42.123 42.059 -0.077 0.000 1.246 60 L HN 0.116 nan 8.230 nan 0.000 0.439 61 Q N 2.716 122.501 119.800 -0.026 0.000 3.244 61 Q HA 0.207 4.547 4.340 0.000 0.000 0.249 61 Q C -0.017 175.972 176.000 -0.017 0.000 0.951 61 Q CA -0.004 55.787 55.803 -0.020 0.000 0.740 61 Q CB 1.659 30.393 28.738 -0.007 0.000 1.334 61 Q HN 0.772 nan 8.270 nan 0.000 0.448 62 T N -3.701 110.839 114.554 -0.023 0.000 3.252 62 T HA 0.329 4.679 4.350 0.000 0.000 0.286 62 T C 1.029 175.718 174.700 -0.020 0.000 1.013 62 T CA 0.196 62.286 62.100 -0.016 0.000 0.914 62 T CB 0.658 69.520 68.868 -0.010 0.000 1.131 62 T HN 0.543 nan 8.240 nan 0.000 0.529 63 G N 1.499 110.282 108.800 -0.028 0.000 2.143 63 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 63 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 63 G C -0.088 174.787 174.900 -0.042 0.000 0.991 63 G CA 0.209 45.290 45.100 -0.031 0.000 0.689 63 G HN 0.621 nan 8.290 nan 0.000 0.522 64 L N 0.037 121.226 121.223 -0.056 0.000 2.387 64 L HA 0.715 5.055 4.340 0.000 0.000 0.266 64 L C 0.838 177.632 176.870 -0.127 0.000 1.059 64 L CA -0.604 54.194 54.840 -0.070 0.000 0.801 64 L CB 1.807 43.832 42.059 -0.056 0.000 1.223 64 L HN 0.186 nan 8.230 nan 0.000 0.456 65 S N 0.641 116.250 115.700 -0.152 0.000 2.422 65 S HA 0.336 4.806 4.470 0.000 0.000 0.308 65 S C -1.848 172.547 174.600 -0.341 0.000 1.097 65 S CA -1.554 56.512 58.200 -0.224 0.000 1.099 65 S CB 1.225 64.311 63.200 -0.191 0.000 0.976 65 S HN 0.297 nan 8.310 nan 0.000 0.471 66 P HA -0.045 nan 4.420 nan 0.000 0.217 66 P C 1.371 178.319 177.300 -0.586 0.000 1.150 66 P CA 1.123 63.796 63.100 -0.711 0.000 0.832 66 P CB -0.042 30.766 31.700 -1.487 0.000 0.787 67 T N -1.161 113.163 114.554 -0.383 0.000 2.708 67 T HA -0.168 4.183 4.350 0.000 0.000 0.266 67 T C 1.865 176.337 174.700 -0.380 0.000 1.037 67 T CA 1.431 63.376 62.100 -0.258 0.000 1.146 67 T CB -1.308 67.499 68.868 -0.103 0.000 0.865 67 T HN 0.140 nan 8.240 nan 0.000 0.435 68 C N 1.098 120.127 119.300 -0.450 0.000 2.413 68 C HA -0.054 4.406 4.460 0.000 0.000 0.276 68 C C 2.817 177.143 174.990 -1.107 0.000 1.236 68 C CA 0.726 59.261 59.018 -0.805 0.000 1.735 68 C CB -0.985 26.330 27.740 -0.708 0.000 2.031 68 C HN 0.571 nan 8.230 nan 0.000 0.474 69 E N 0.792 120.592 120.200 -0.666 0.000 2.051 69 E HA -0.187 4.163 4.350 0.000 0.000 0.192 69 E C 1.909 178.273 176.600 -0.393 0.000 0.991 69 E CA 0.954 57.127 56.400 -0.378 0.000 0.799 69 E CB -0.489 29.126 29.700 -0.142 0.000 0.748 69 E HN 0.482 nan 8.360 nan 0.000 0.449 70 L N 0.099 120.871 121.223 -0.750 0.000 2.012 70 L HA -0.141 4.199 4.340 0.000 0.000 0.210 70 L C 2.107 178.872 176.870 -0.174 0.000 1.073 70 L CA 1.729 56.106 54.840 -0.772 0.000 0.748 70 L CB -0.471 41.074 42.059 -0.855 0.000 0.891 70 L HN 0.247 nan 8.230 nan 0.000 0.431 71 L N -1.795 119.338 121.223 -0.151 0.000 2.093 71 L HA -0.182 4.158 4.340 0.000 0.000 0.208 71 L C 2.468 179.462 176.870 0.208 0.000 1.085 71 L CA 0.772 55.667 54.840 0.092 0.000 0.755 71 L CB -0.673 41.397 42.059 0.019 0.000 0.904 71 L HN 0.213 nan 8.230 nan 0.000 0.435 72 F N 0.578 120.560 119.950 0.053 0.000 2.134 72 F HA -0.230 4.297 4.527 0.000 0.000 0.299 72 F C 2.375 178.235 175.800 0.101 0.000 1.097 72 F CA 1.383 59.417 58.000 0.056 0.000 1.264 72 F CB -1.051 37.973 39.000 0.041 0.000 1.001 72 F HN 0.202 nan 8.300 nan 0.000 0.479 73 D N -1.115 119.495 120.400 0.350 0.000 2.077 73 D HA -0.255 4.385 4.640 0.000 0.000 0.196 73 D C 2.118 178.657 176.300 0.398 0.000 0.986 73 D CA 1.271 55.486 54.000 0.357 0.000 0.829 73 D CB -0.435 40.631 40.800 0.443 0.000 0.983 73 D HN 0.190 nan 8.370 nan 0.000 0.453 74 W N 1.485 122.933 121.300 0.246 0.000 2.350 74 W HA 0.048 4.709 4.660 0.001 0.000 0.289 74 W C 2.127 178.723 176.519 0.127 0.000 1.215 74 W CA 1.849 59.325 57.345 0.219 0.000 1.236 74 W CB -0.837 28.759 29.460 0.227 0.000 1.130 74 W HN 0.075 nan 8.180 nan 0.000 0.541 75 G N -0.698 108.130 108.800 0.047 0.000 2.535 75 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 75 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 75 G C 1.429 176.261 174.900 -0.114 0.000 1.122 75 G CA 1.630 46.647 45.100 -0.137 0.000 0.769 75 G HN 0.373 nan 8.290 nan 0.000 0.549 76 T N -1.470 113.073 114.554 -0.018 0.000 3.072 76 T HA -0.092 4.258 4.350 0.000 0.000 0.266 76 T C 2.130 176.782 174.700 -0.079 0.000 1.127 76 T CA 1.744 63.824 62.100 -0.033 0.000 1.107 76 T CB -0.430 68.456 68.868 0.029 0.000 0.910 76 T HN 0.297 nan 8.240 nan 0.000 0.513 77 T N -1.186 113.304 114.554 -0.107 0.000 3.144 77 T HA 0.191 4.542 4.350 0.000 0.000 0.249 77 T C 0.716 175.292 174.700 -0.205 0.000 1.089 77 T CA -0.048 61.984 62.100 -0.114 0.000 0.989 77 T CB -0.671 68.178 68.868 -0.033 0.000 0.992 77 T HN 0.340 nan 8.240 nan 0.000 0.540 78 N N 0.485 119.002 118.700 -0.305 0.000 2.741 78 N HA -0.152 4.588 4.740 0.000 0.000 0.250 78 N C 0.345 175.707 175.510 -0.247 0.000 1.115 78 N CA 0.815 53.607 53.050 -0.430 0.000 0.724 78 N CB -2.565 35.645 38.487 -0.461 0.000 1.090 78 N HN 0.928 nan 8.380 nan 0.000 0.558 79 C N -1.679 117.411 119.300 -0.350 0.000 2.649 79 C HA 0.740 5.200 4.460 0.000 0.000 0.377 79 C C 1.469 176.327 174.990 -0.221 0.000 1.321 79 C CA -0.210 58.590 59.018 -0.363 0.000 2.368 79 C CB 0.490 27.641 27.740 -0.982 0.000 2.597 79 C HN 0.553 nan 8.230 nan 0.000 0.678 80 T N -1.570 112.916 114.554 -0.115 0.000 2.940 80 T HA 0.461 4.811 4.350 0.000 0.000 0.288 80 T C 0.798 175.482 174.700 -0.027 0.000 1.045 80 T CA -0.530 61.560 62.100 -0.016 0.000 1.018 80 T CB 1.201 70.080 68.868 0.018 0.000 1.151 80 T HN 0.588 nan 8.240 nan 0.000 0.529 81 V N 1.604 121.515 119.914 -0.005 0.000 2.380 81 V HA -0.090 4.030 4.120 0.000 0.000 0.251 81 V C 2.863 178.988 176.094 0.052 0.000 1.063 81 V CA 2.592 64.909 62.300 0.027 0.000 1.055 81 V CB -1.510 30.322 31.823 0.014 0.000 0.657 81 V HN 1.116 nan 8.190 nan 0.000 0.455 82 G N -0.347 108.476 108.800 0.039 0.000 2.446 82 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 82 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 82 G C 1.261 176.218 174.900 0.095 0.000 1.168 82 G CA 1.064 46.196 45.100 0.054 0.000 0.771 82 G HN 0.507 nan 8.290 nan 0.000 0.551 83 D N 0.130 120.604 120.400 0.123 0.000 2.104 83 D HA -0.112 4.528 4.640 0.000 0.000 0.194 83 D C 2.405 178.895 176.300 0.317 0.000 0.994 83 D CA 0.836 54.970 54.000 0.223 0.000 0.830 83 D CB -0.336 40.634 40.800 0.282 0.000 0.959 83 D HN 0.254 nan 8.370 nan 0.000 0.452 84 L N 0.778 122.203 121.223 0.335 0.000 2.027 84 L HA -0.114 4.226 4.340 0.000 0.000 0.206 84 L C 2.272 179.247 176.870 0.175 0.000 1.074 84 L CA 1.279 56.339 54.840 0.367 0.000 0.745 84 L CB -0.596 41.665 42.059 0.337 0.000 0.898 84 L HN -0.143 nan 8.230 nan 0.000 0.433 85 V N 0.184 120.171 119.914 0.122 0.000 2.332 85 V HA -0.311 3.809 4.120 0.000 0.000 0.248 85 V C 2.332 178.465 176.094 0.066 0.000 1.055 85 V CA 1.956 64.301 62.300 0.074 0.000 1.038 85 V CB -0.882 30.976 31.823 0.059 0.000 0.651 85 V HN 0.454 nan 8.190 nan 0.000 0.450 86 D N 0.041 120.489 120.400 0.080 0.000 2.104 86 D HA -0.164 4.476 4.640 0.000 0.000 0.194 86 D C 2.115 178.438 176.300 0.038 0.000 0.994 86 D CA 1.330 55.368 54.000 0.064 0.000 0.830 86 D CB -0.310 40.536 40.800 0.077 0.000 0.959 86 D HN 0.343 nan 8.370 nan 0.000 0.452 87 L N 0.095 121.343 121.223 0.042 0.000 2.056 87 L HA -0.130 4.210 4.340 0.000 0.000 0.207 87 L C 2.555 179.389 176.870 -0.059 0.000 1.078 87 L CA 0.648 55.477 54.840 -0.019 0.000 0.749 87 L CB -0.261 41.769 42.059 -0.048 0.000 0.901 87 L HN 0.043 nan 8.230 nan 0.000 0.433 88 L N -1.319 119.879 121.223 -0.043 0.000 2.046 88 L HA -0.208 4.132 4.340 0.000 0.000 0.208 88 L C 2.497 179.255 176.870 -0.186 0.000 1.077 88 L CA 0.869 55.646 54.840 -0.106 0.000 0.747 88 L CB -0.578 41.443 42.059 -0.064 0.000 0.896 88 L HN 0.061 nan 8.230 nan 0.000 0.432 89 V N -0.348 119.515 119.914 -0.086 0.000 2.343 89 V HA -0.345 3.775 4.120 0.000 0.000 0.247 89 V C 2.504 178.538 176.094 -0.100 0.000 1.051 89 V CA 1.968 64.240 62.300 -0.046 0.000 1.036 89 V CB -0.568 31.329 31.823 0.123 0.000 0.654 89 V HN 0.541 nan 8.190 nan 0.000 0.451 90 Q N 0.174 119.936 119.800 -0.063 0.000 2.096 90 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 90 Q C 2.016 177.948 176.000 -0.114 0.000 0.982 90 Q CA 2.495 58.263 55.803 -0.058 0.000 0.850 90 Q CB -0.190 28.524 28.738 -0.041 0.000 0.901 90 Q HN 0.867 nan 8.270 nan 0.000 0.422 91 I N -2.711 117.757 120.570 -0.171 0.000 3.812 91 I HA 0.159 4.329 4.170 0.000 0.000 0.320 91 I C -0.547 175.392 176.117 -0.298 0.000 1.276 91 I CA 0.248 61.432 61.300 -0.193 0.000 1.164 91 I CB -0.072 37.825 38.000 -0.171 0.000 1.009 91 I HN 0.155 nan 8.210 nan 0.000 0.431 92 E N 1.270 121.167 120.200 -0.505 0.000 2.637 92 E HA -0.176 4.174 4.350 0.000 0.000 0.265 92 E C -0.206 175.831 176.600 -0.938 0.000 1.073 92 E CA 0.269 56.068 56.400 -1.002 0.000 0.778 92 E CB -1.782 27.661 29.700 -0.428 0.000 1.362 92 E HN 0.600 nan 8.360 nan 0.000 0.413 93 L N 1.231 122.058 121.223 -0.661 0.000 2.466 93 L HA 0.213 4.553 4.340 0.000 0.000 0.248 93 L C 0.926 177.574 176.870 -0.370 0.000 1.240 93 L CA -0.410 54.196 54.840 -0.390 0.000 1.180 93 L CB -0.236 41.699 42.059 -0.206 0.000 1.413 93 L HN 0.082 nan 8.230 nan 0.000 0.406 94 F N 0.647 120.552 119.950 -0.074 0.000 2.234 94 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 94 F C 2.436 178.139 175.800 -0.162 0.000 1.087 94 F CA 0.992 58.937 58.000 -0.092 0.000 1.340 94 F CB -0.498 38.462 39.000 -0.067 0.000 1.031 94 F HN 0.475 nan 8.300 nan 0.000 0.500 95 A N 1.156 123.933 122.820 -0.070 0.000 1.865 95 A HA -0.135 4.185 4.320 0.000 0.000 0.217 95 A C -0.026 177.178 177.584 -0.634 0.000 1.191 95 A CA 1.709 53.532 52.037 -0.357 0.000 0.623 95 A CB -2.111 16.626 19.000 -0.439 0.000 0.826 95 A HN 0.227 nan 8.150 nan 0.000 0.444 96 P HA -0.034 nan 4.420 nan 0.000 0.223 96 P C 1.486 178.685 177.300 -0.170 0.000 1.151 96 P CA 1.587 64.451 63.100 -0.394 0.000 0.787 96 P CB -0.112 31.514 31.700 -0.122 0.000 0.788 97 A N 0.304 123.056 122.820 -0.113 0.000 1.877 97 A HA -0.147 4.173 4.320 0.000 0.000 0.216 97 A C 2.338 179.905 177.584 -0.029 0.000 1.186 97 A CA 2.418 54.439 52.037 -0.027 0.000 0.620 97 A CB -1.948 17.074 19.000 0.035 0.000 0.822 97 A HN 0.165 nan 8.150 nan 0.000 0.443 98 T N 0.117 114.639 114.554 -0.054 0.000 2.833 98 T HA -0.126 4.225 4.350 0.000 0.000 0.269 98 T C 1.791 176.456 174.700 -0.057 0.000 1.054 98 T CA 1.390 63.461 62.100 -0.049 0.000 1.135 98 T CB -0.370 68.464 68.868 -0.056 0.000 0.869 98 T HN 0.319 nan 8.240 nan 0.000 0.466 99 L N 0.609 121.766 121.223 -0.110 0.000 2.042 99 L HA -0.049 4.291 4.340 0.000 0.000 0.210 99 L C 1.996 178.871 176.870 0.009 0.000 1.076 99 L CA 1.752 56.570 54.840 -0.035 0.000 0.749 99 L CB -0.424 41.622 42.059 -0.022 0.000 0.893 99 L HN 0.267 nan 8.230 nan 0.000 0.432 100 L N -1.772 119.453 121.223 0.003 0.000 2.130 100 L HA 0.030 4.371 4.340 0.000 0.000 0.200 100 L C 0.533 177.412 176.870 0.015 0.000 1.075 100 L CA 0.442 55.294 54.840 0.020 0.000 0.768 100 L CB -0.024 42.052 42.059 0.029 0.000 0.933 100 L HN 0.039 nan 8.230 nan 0.000 0.451 101 L N 0.734 121.964 121.223 0.011 0.000 2.480 101 L HA 0.238 4.578 4.340 0.000 0.000 0.253 101 L C -1.753 175.122 176.870 0.008 0.000 1.324 101 L CA -1.141 53.706 54.840 0.012 0.000 0.916 101 L CB 1.349 43.418 42.059 0.017 0.000 1.160 101 L HN -0.126 nan 8.230 nan 0.000 0.503 102 P HA -0.166 nan 4.420 nan 0.000 0.218 102 P C 0.632 177.931 177.300 -0.002 0.000 1.148 102 P CA 1.237 64.336 63.100 -0.002 0.000 0.822 102 P CB 0.382 32.080 31.700 -0.003 0.000 0.784 103 D N -0.191 120.209 120.400 0.000 0.000 2.264 103 D HA -0.037 4.603 4.640 0.000 0.000 0.208 103 D C 1.839 178.141 176.300 0.003 0.000 0.966 103 D CA 1.078 55.078 54.000 -0.001 0.000 0.864 103 D CB -0.551 40.249 40.800 -0.001 0.000 0.933 103 D HN 0.173 nan 8.370 nan 0.000 0.499 104 A N 0.296 123.123 122.820 0.011 0.000 2.208 104 A HA 0.121 4.441 4.320 0.000 0.000 0.209 104 A C 0.923 178.525 177.584 0.030 0.000 1.161 104 A CA 0.042 52.092 52.037 0.021 0.000 0.782 104 A CB 0.255 19.272 19.000 0.028 0.000 0.816 104 A HN 0.033 nan 8.150 nan 0.000 0.477 105 V N 1.899 121.825 119.914 0.022 0.000 2.407 105 V HA 0.279 4.399 4.120 0.000 0.000 0.278 105 V C -2.333 173.744 176.094 -0.027 0.000 1.037 105 V CA -1.711 60.606 62.300 0.029 0.000 0.900 105 V CB 0.970 32.815 31.823 0.038 0.000 0.983 105 V HN 0.240 nan 8.190 nan 0.000 0.459 106 P HA 0.436 nan 4.420 nan 0.000 0.267 106 P C -0.111 177.077 177.300 -0.186 0.000 1.205 106 P CA 0.554 63.593 63.100 -0.101 0.000 0.765 106 P CB 0.432 32.075 31.700 -0.095 0.000 0.828 107 Q N 0.000 119.719 119.800 -0.134 0.000 2.315 107 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 107 Q CA 0.000 55.721 55.803 -0.136 0.000 1.022 107 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481