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 3kha_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYFLDFDERA LKEWRKLGST VREQLKKKLV EVLESPRIEA NKLRGMPDCY DATA SEQUENCE KIKLRSSGYR LVYQVIDEKV VVFVISVGKA ERSEVYSEAV KRIL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.524 177.584 -0.100 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 2 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 3 Y N 0.382 120.594 120.300 -0.146 0.000 2.357 3 Y HA 0.490 4.999 4.550 -0.067 0.000 0.340 3 Y C 0.683 176.492 175.900 -0.153 0.000 1.260 3 Y CA 0.523 58.570 58.100 -0.089 0.000 1.425 3 Y CB 0.332 38.772 38.460 -0.033 0.000 1.326 3 Y HN 0.560 nan 8.280 nan 0.000 0.580 4 F N 1.640 121.637 119.950 0.077 0.000 2.403 4 F HA 0.261 4.748 4.527 -0.068 0.000 0.320 4 F C 0.182 176.005 175.800 0.039 0.000 1.176 4 F CA -0.398 57.627 58.000 0.040 0.000 1.206 4 F CB 0.416 39.431 39.000 0.026 0.000 1.235 4 F HN 0.125 nan 8.300 nan 0.000 0.565 5 L N 2.304 123.644 121.223 0.196 0.000 2.305 5 L HA 0.420 4.720 4.340 -0.067 0.000 0.284 5 L C -1.468 175.447 176.870 0.075 0.000 1.013 5 L CA -0.417 54.453 54.840 0.049 0.000 0.819 5 L CB 1.275 43.325 42.059 -0.015 0.000 1.227 5 L HN 0.588 nan 8.230 nan 0.000 0.417 6 D N 3.757 124.152 120.400 -0.007 0.000 2.619 6 D HA 0.431 5.031 4.640 -0.067 0.000 0.241 6 D C -1.300 174.786 176.300 -0.357 0.000 1.087 6 D CA -0.103 53.888 54.000 -0.014 0.000 0.851 6 D CB 1.820 42.716 40.800 0.161 0.000 1.474 6 D HN 0.148 nan 8.370 nan 0.000 0.478 7 F N 1.199 120.898 119.950 -0.418 0.000 2.458 7 F HA 0.229 4.714 4.527 -0.069 0.000 0.330 7 F C 0.990 176.400 175.800 -0.649 0.000 1.082 7 F CA -0.850 56.819 58.000 -0.552 0.000 0.995 7 F CB 1.142 39.947 39.000 -0.326 0.000 1.170 7 F HN 0.173 nan 8.300 nan 0.000 0.478 8 D N 2.351 122.417 120.400 -0.556 0.000 2.424 8 D HA -0.015 4.585 4.640 -0.067 0.000 0.244 8 D C 0.856 177.193 176.300 0.061 0.000 1.134 8 D CA 0.213 54.157 54.000 -0.092 0.000 0.881 8 D CB 0.956 41.802 40.800 0.077 0.000 1.191 8 D HN 0.708 nan 8.370 nan 0.000 0.445 9 E N 2.992 123.249 120.200 0.096 0.000 2.086 9 E HA -0.255 4.055 4.350 -0.067 0.000 0.200 9 E C 1.952 178.594 176.600 0.069 0.000 1.012 9 E CA 1.336 57.779 56.400 0.071 0.000 0.812 9 E CB 0.074 29.816 29.700 0.070 0.000 0.743 9 E HN 0.540 nan 8.360 nan 0.000 0.453 10 R N 0.266 120.816 120.500 0.085 0.000 2.148 10 R HA -0.005 4.295 4.340 -0.067 0.000 0.227 10 R C 2.283 178.646 176.300 0.106 0.000 1.103 10 R CA 0.896 57.045 56.100 0.082 0.000 0.983 10 R CB -0.202 30.146 30.300 0.080 0.000 0.874 10 R HN 0.095 nan 8.270 nan 0.000 0.451 11 A N 1.520 124.423 122.820 0.138 0.000 1.929 11 A HA -0.086 4.194 4.320 -0.067 0.000 0.216 11 A C 2.071 179.827 177.584 0.286 0.000 1.176 11 A CA 0.635 52.806 52.037 0.223 0.000 0.628 11 A CB -0.280 18.850 19.000 0.216 0.000 0.816 11 A HN 0.148 nan 8.150 nan 0.000 0.444 12 L N 0.277 121.591 121.223 0.152 0.000 2.012 12 L HA -0.170 4.130 4.340 -0.067 0.000 0.210 12 L C 2.247 179.122 176.870 0.008 0.000 1.073 12 L CA 2.097 56.864 54.840 -0.123 0.000 0.748 12 L CB -0.696 41.236 42.059 -0.212 0.000 0.891 12 L HN 0.349 nan 8.230 nan 0.000 0.431 13 K N -0.521 119.902 120.400 0.037 0.000 2.044 13 K HA -0.224 4.056 4.320 -0.067 0.000 0.210 13 K C 1.871 178.510 176.600 0.064 0.000 1.049 13 K CA 2.025 58.337 56.287 0.041 0.000 0.927 13 K CB -0.231 32.293 32.500 0.039 0.000 0.713 13 K HN 0.531 nan 8.250 nan 0.000 0.443 14 E N 0.064 120.326 120.200 0.103 0.000 2.051 14 E HA -0.222 4.088 4.350 -0.067 0.000 0.192 14 E C 1.867 178.530 176.600 0.105 0.000 0.991 14 E CA 0.916 57.378 56.400 0.104 0.000 0.799 14 E CB -0.287 29.494 29.700 0.136 0.000 0.748 14 E HN 0.485 nan 8.360 nan 0.000 0.449 15 W N 2.368 123.658 121.300 -0.017 0.000 2.317 15 W HA -0.227 4.414 4.660 -0.032 0.000 0.318 15 W C 1.804 178.264 176.519 -0.099 0.000 1.227 15 W CA 1.392 58.706 57.345 -0.051 0.000 1.269 15 W CB -0.120 29.271 29.460 -0.114 0.000 1.155 15 W HN -0.016 nan 8.180 nan 0.000 0.484 16 R N 0.669 121.210 120.500 0.069 0.000 2.120 16 R HA -0.147 4.153 4.340 -0.067 0.000 0.234 16 R C 1.901 178.143 176.300 -0.098 0.000 1.123 16 R CA 1.391 57.477 56.100 -0.022 0.000 0.975 16 R CB -1.001 29.308 30.300 0.015 0.000 0.866 16 R HN 0.138 nan 8.270 nan 0.000 0.446 17 K N 0.189 120.543 120.400 -0.075 0.000 2.504 17 K HA -0.003 4.277 4.320 -0.067 0.000 0.195 17 K C 0.398 176.925 176.600 -0.121 0.000 1.036 17 K CA 0.075 56.320 56.287 -0.070 0.000 0.984 17 K CB -0.055 32.429 32.500 -0.026 0.000 0.788 17 K HN -0.116 nan 8.250 nan 0.000 0.488 18 L N -0.379 120.709 121.223 -0.226 0.000 2.472 18 L HA 0.242 4.542 4.340 -0.067 0.000 0.260 18 L C 0.843 177.540 176.870 -0.288 0.000 1.209 18 L CA 0.373 55.014 54.840 -0.331 0.000 0.817 18 L CB 0.430 42.139 42.059 -0.582 0.000 1.106 18 L HN 0.142 nan 8.230 nan 0.000 0.479 19 G N 0.385 109.009 108.800 -0.292 0.000 2.572 19 G HA2 0.305 4.225 3.960 -0.067 0.000 0.261 19 G HA3 0.305 4.225 3.960 -0.067 0.000 0.261 19 G C 0.659 175.422 174.900 -0.228 0.000 1.197 19 G CA 0.095 45.074 45.100 -0.202 0.000 0.870 19 G HN 0.732 nan 8.290 nan 0.000 0.548 20 S N -0.073 115.536 115.700 -0.151 0.000 2.343 20 S HA -0.176 4.254 4.470 -0.067 0.000 0.219 20 S C 2.820 177.340 174.600 -0.133 0.000 1.033 20 S CA 2.075 60.196 58.200 -0.132 0.000 1.014 20 S CB -0.633 62.519 63.200 -0.081 0.000 0.915 20 S HN 0.851 nan 8.310 nan 0.000 0.435 21 T N 2.067 116.559 114.554 -0.103 0.000 2.570 21 T HA -0.147 4.163 4.350 -0.067 0.000 0.266 21 T C 1.865 176.490 174.700 -0.124 0.000 1.071 21 T CA 1.652 63.703 62.100 -0.083 0.000 1.172 21 T CB -1.136 67.703 68.868 -0.048 0.000 0.864 21 T HN 0.172 nan 8.240 nan 0.000 0.421 22 V N 2.012 121.813 119.914 -0.188 0.000 2.231 22 V HA -0.248 3.832 4.120 -0.067 0.000 0.248 22 V C 2.893 178.772 176.094 -0.357 0.000 1.054 22 V CA 2.351 64.470 62.300 -0.300 0.000 1.015 22 V CB -0.776 30.684 31.823 -0.606 0.000 0.638 22 V HN 0.381 nan 8.190 nan 0.000 0.444 23 R N -0.143 120.083 120.500 -0.458 0.000 2.139 23 R HA -0.186 4.114 4.340 -0.067 0.000 0.243 23 R C 2.201 178.328 176.300 -0.288 0.000 1.145 23 R CA 1.751 57.479 56.100 -0.620 0.000 0.976 23 R CB -0.213 29.732 30.300 -0.592 0.000 0.866 23 R HN 0.611 nan 8.270 nan 0.000 0.449 24 E N -0.325 119.786 120.200 -0.148 0.000 2.122 24 E HA -0.131 4.179 4.350 -0.067 0.000 0.190 24 E C 1.992 178.595 176.600 0.005 0.000 0.977 24 E CA 0.764 57.147 56.400 -0.029 0.000 0.820 24 E CB 0.041 29.721 29.700 -0.032 0.000 0.770 24 E HN 0.555 nan 8.360 nan 0.000 0.462 25 Q N 0.637 120.421 119.800 -0.026 0.000 2.046 25 Q HA -0.076 4.224 4.340 -0.067 0.000 0.200 25 Q C 2.472 178.501 176.000 0.047 0.000 0.975 25 Q CA 0.977 56.785 55.803 0.008 0.000 0.836 25 Q CB -0.113 28.624 28.738 -0.002 0.000 0.896 25 Q HN 0.238 nan 8.270 nan 0.000 0.428 26 L N 0.876 122.124 121.223 0.041 0.000 2.083 26 L HA -0.207 4.093 4.340 -0.067 0.000 0.209 26 L C 2.567 179.608 176.870 0.285 0.000 1.083 26 L CA 1.266 56.199 54.840 0.154 0.000 0.752 26 L CB -0.396 41.751 42.059 0.146 0.000 0.899 26 L HN 0.204 nan 8.230 nan 0.000 0.433 27 K N 0.702 121.297 120.400 0.324 0.000 2.148 27 K HA -0.222 4.058 4.320 -0.067 0.000 0.204 27 K C 2.227 178.919 176.600 0.155 0.000 1.050 27 K CA 1.280 57.779 56.287 0.353 0.000 0.942 27 K CB -0.005 32.709 32.500 0.357 0.000 0.724 27 K HN 0.096 nan 8.250 nan 0.000 0.446 28 K N 0.899 121.362 120.400 0.106 0.000 2.097 28 K HA -0.123 4.157 4.320 -0.067 0.000 0.205 28 K C 1.534 178.160 176.600 0.043 0.000 1.050 28 K CA 1.327 57.649 56.287 0.058 0.000 0.938 28 K CB 0.139 32.666 32.500 0.044 0.000 0.718 28 K HN 0.153 nan 8.250 nan 0.000 0.442 29 K N 0.535 120.970 120.400 0.058 0.000 2.186 29 K HA 0.008 4.288 4.320 -0.067 0.000 0.202 29 K C 2.169 178.767 176.600 -0.003 0.000 1.052 29 K CA 0.321 56.630 56.287 0.038 0.000 0.965 29 K CB 0.010 32.549 32.500 0.066 0.000 0.746 29 K HN 0.128 nan 8.250 nan 0.000 0.457 30 L N 1.216 122.442 121.223 0.005 0.000 2.012 30 L HA -0.207 4.093 4.340 -0.067 0.000 0.210 30 L C 2.194 178.991 176.870 -0.122 0.000 1.073 30 L CA 1.306 56.087 54.840 -0.097 0.000 0.748 30 L CB -0.207 41.801 42.059 -0.085 0.000 0.891 30 L HN -0.005 nan 8.230 nan 0.000 0.431 31 V N -0.280 119.599 119.914 -0.058 0.000 2.343 31 V HA -0.299 3.781 4.120 -0.067 0.000 0.247 31 V C 2.291 178.345 176.094 -0.067 0.000 1.051 31 V CA 1.906 64.171 62.300 -0.058 0.000 1.036 31 V CB -0.532 31.278 31.823 -0.022 0.000 0.654 31 V HN 0.465 nan 8.190 nan 0.000 0.451 32 E N -0.100 120.070 120.200 -0.051 0.000 2.077 32 E HA -0.187 4.123 4.350 -0.067 0.000 0.193 32 E C 2.268 178.817 176.600 -0.085 0.000 0.989 32 E CA 1.519 57.889 56.400 -0.049 0.000 0.800 32 E CB -0.250 29.435 29.700 -0.025 0.000 0.746 32 E HN 0.401 nan 8.360 nan 0.000 0.452 33 V N 1.306 121.143 119.914 -0.127 0.000 2.332 33 V HA -0.280 3.800 4.120 -0.067 0.000 0.248 33 V C 2.211 178.151 176.094 -0.257 0.000 1.055 33 V CA 1.548 63.719 62.300 -0.215 0.000 1.038 33 V CB -0.397 31.218 31.823 -0.347 0.000 0.651 33 V HN 0.316 nan 8.190 nan 0.000 0.450 34 L N -0.490 120.607 121.223 -0.210 0.000 2.191 34 L HA -0.141 4.158 4.340 -0.067 0.000 0.212 34 L C 2.625 179.466 176.870 -0.049 0.000 1.103 34 L CA 1.151 55.905 54.840 -0.143 0.000 0.769 34 L CB -0.676 41.324 42.059 -0.099 0.000 0.908 34 L HN 0.355 nan 8.230 nan 0.000 0.438 35 E N -0.484 119.681 120.200 -0.058 0.000 2.153 35 E HA -0.121 4.189 4.350 -0.067 0.000 0.194 35 E C 0.850 177.447 176.600 -0.004 0.000 0.988 35 E CA 0.823 57.212 56.400 -0.018 0.000 0.811 35 E CB 0.097 29.779 29.700 -0.029 0.000 0.746 35 E HN 0.239 nan 8.360 nan 0.000 0.466 36 S N -0.278 115.371 115.700 -0.084 0.000 2.465 36 S HA 0.131 4.561 4.470 -0.067 0.000 0.186 36 S C -2.518 171.952 174.600 -0.216 0.000 0.839 36 S CA -0.759 57.377 58.200 -0.107 0.000 1.037 36 S CB 0.824 63.995 63.200 -0.048 0.000 1.407 36 S HN -0.114 nan 8.310 nan 0.000 0.396 37 P HA 0.168 nan 4.420 nan 0.000 0.255 37 P C -0.241 176.753 177.300 -0.511 0.000 1.248 37 P CA -0.175 62.676 63.100 -0.415 0.000 0.807 37 P CB 0.035 31.377 31.700 -0.597 0.000 1.150 38 R N 1.130 121.359 120.500 -0.451 0.000 2.593 38 R HA 0.431 4.731 4.340 -0.067 0.000 0.282 38 R C -0.089 176.075 176.300 -0.226 0.000 1.300 38 R CA -0.355 55.424 56.100 -0.535 0.000 1.221 38 R CB 0.045 30.252 30.300 -0.156 0.000 1.157 38 R HN 0.196 nan 8.270 nan 0.000 0.555 39 I N 2.438 122.879 120.570 -0.216 0.000 2.337 39 I HA 0.025 4.155 4.170 -0.067 0.000 0.285 39 I C 1.411 177.653 176.117 0.209 0.000 1.041 39 I CA -0.255 61.062 61.300 0.028 0.000 1.199 39 I CB 1.478 39.495 38.000 0.028 0.000 1.370 39 I HN 0.449 nan 8.210 nan 0.000 0.470 40 E N 5.357 125.658 120.200 0.169 0.000 2.130 40 E HA -0.252 4.058 4.350 -0.067 0.000 0.196 40 E C 2.102 178.777 176.600 0.125 0.000 0.998 40 E CA 2.089 58.592 56.400 0.172 0.000 0.806 40 E CB 0.182 29.939 29.700 0.096 0.000 0.738 40 E HN 0.730 nan 8.360 nan 0.000 0.459 41 A N 0.210 123.090 122.820 0.100 0.000 2.076 41 A HA -0.154 4.126 4.320 -0.067 0.000 0.220 41 A C 1.519 179.153 177.584 0.084 0.000 1.160 41 A CA 1.640 53.721 52.037 0.073 0.000 0.653 41 A CB -0.360 18.676 19.000 0.060 0.000 0.801 41 A HN 0.278 nan 8.150 nan 0.000 0.455 42 N N -0.825 117.964 118.700 0.149 0.000 2.205 42 N HA 0.071 4.771 4.740 -0.067 0.000 0.201 42 N C 0.157 175.721 175.510 0.089 0.000 1.128 42 N CA 0.080 53.222 53.050 0.153 0.000 0.867 42 N CB 0.104 38.720 38.487 0.215 0.000 0.996 42 N HN 0.493 nan 8.380 nan 0.000 0.503 43 K N 1.193 121.589 120.400 -0.007 0.000 2.484 43 K HA 0.084 4.363 4.320 -0.067 0.000 0.280 43 K C -0.221 176.196 176.600 -0.304 0.000 1.013 43 K CA 0.079 56.096 56.287 -0.450 0.000 1.029 43 K CB 0.433 32.720 32.500 -0.354 0.000 0.902 43 K HN 0.031 nan 8.250 nan 0.000 0.481 44 L N 5.525 126.523 121.223 -0.375 0.000 2.326 44 L HA 0.273 4.573 4.340 -0.067 0.000 0.278 44 L C 0.450 177.209 176.870 -0.185 0.000 1.092 44 L CA -0.467 54.252 54.840 -0.202 0.000 0.810 44 L CB 0.981 42.958 42.059 -0.137 0.000 1.153 44 L HN 0.665 nan 8.230 nan 0.000 0.439 45 R N 2.663 123.083 120.500 -0.134 0.000 2.594 45 R HA 0.503 4.803 4.340 -0.067 0.000 0.272 45 R C 0.558 176.801 176.300 -0.094 0.000 1.074 45 R CA 0.401 56.435 56.100 -0.110 0.000 1.105 45 R CB 0.432 30.676 30.300 -0.093 0.000 1.008 45 R HN 0.908 nan 8.270 nan 0.000 0.472 46 G N 1.885 110.638 108.800 -0.079 0.000 2.893 46 G HA2 -0.223 3.697 3.960 -0.067 0.000 0.222 46 G HA3 -0.223 3.697 3.960 -0.067 0.000 0.222 46 G C -0.273 174.593 174.900 -0.057 0.000 1.345 46 G CA -0.570 44.495 45.100 -0.059 0.000 1.129 46 G HN 0.489 nan 8.290 nan 0.000 0.560 47 M N 2.595 122.166 119.600 -0.048 0.000 2.251 47 M HA 0.180 4.620 4.480 -0.067 0.000 0.343 47 M C -1.048 175.212 176.300 -0.067 0.000 1.245 47 M CA -0.488 54.786 55.300 -0.044 0.000 1.061 47 M CB 0.593 33.177 32.600 -0.027 0.000 1.723 47 M HN 0.329 nan 8.290 nan 0.000 0.449 48 P HA -0.140 nan 4.420 nan 0.000 0.214 48 P C -0.145 177.114 177.300 -0.069 0.000 1.163 48 P CA 1.416 64.485 63.100 -0.052 0.000 0.883 48 P CB 0.183 31.873 31.700 -0.017 0.000 0.788 49 D N -0.972 119.411 120.400 -0.028 0.000 3.123 49 D HA 0.190 4.790 4.640 -0.067 0.000 0.305 49 D C -0.645 175.677 176.300 0.038 0.000 1.373 49 D CA -0.046 53.981 54.000 0.046 0.000 0.889 49 D CB -0.238 40.634 40.800 0.121 0.000 1.070 49 D HN 0.091 nan 8.370 nan 0.000 0.494 50 C N 0.977 120.155 119.300 -0.203 0.000 2.441 50 C HA 0.561 4.981 4.460 -0.067 0.000 0.318 50 C C -0.589 174.097 174.990 -0.508 0.000 1.222 50 C CA -0.790 58.107 59.018 -0.202 0.000 1.474 50 C CB 0.104 27.773 27.740 -0.120 0.000 2.125 50 C HN 0.296 nan 8.230 nan 0.000 0.479 51 Y N 1.277 121.260 120.300 -0.530 0.000 2.576 51 Y HA 0.646 5.156 4.550 -0.067 0.000 0.346 51 Y C 0.058 175.604 175.900 -0.589 0.000 1.018 51 Y CA -1.059 56.685 58.100 -0.593 0.000 1.050 51 Y CB 1.412 39.396 38.460 -0.793 0.000 1.280 51 Y HN 0.622 nan 8.280 nan 0.000 0.474 52 K N 1.261 121.618 120.400 -0.071 0.000 2.267 52 K HA 0.842 5.122 4.320 -0.067 0.000 0.246 52 K C -1.505 175.201 176.600 0.176 0.000 0.954 52 K CA -0.646 55.674 56.287 0.056 0.000 0.824 52 K CB 2.230 34.806 32.500 0.127 0.000 1.167 52 K HN 0.572 nan 8.250 nan 0.000 0.431 53 I N 2.194 122.901 120.570 0.228 0.000 2.460 53 I HA 0.299 4.429 4.170 -0.067 0.000 0.298 53 I C -0.384 175.827 176.117 0.157 0.000 0.989 53 I CA -0.749 60.674 61.300 0.204 0.000 1.173 53 I CB 1.703 39.828 38.000 0.207 0.000 1.338 53 I HN 0.722 nan 8.210 nan 0.000 0.456 54 K N 6.445 126.927 120.400 0.136 0.000 2.375 54 K HA 0.602 4.882 4.320 -0.067 0.000 0.249 54 K C -1.535 175.133 176.600 0.113 0.000 0.942 54 K CA -0.810 55.552 56.287 0.125 0.000 0.806 54 K CB 2.197 34.768 32.500 0.118 0.000 1.227 54 K HN 0.534 nan 8.250 nan 0.000 0.430 55 L N 5.506 126.802 121.223 0.123 0.000 2.314 55 L HA 0.216 4.516 4.340 -0.067 0.000 0.275 55 L C 1.734 178.657 176.870 0.089 0.000 1.068 55 L CA -0.887 54.020 54.840 0.112 0.000 0.894 55 L CB 0.818 42.968 42.059 0.153 0.000 1.275 55 L HN 0.794 nan 8.230 nan 0.000 0.432 56 R N 1.572 122.113 120.500 0.069 0.000 2.115 56 R HA -0.210 4.090 4.340 -0.067 0.000 0.239 56 R C 1.760 178.086 176.300 0.044 0.000 1.133 56 R CA 2.068 58.199 56.100 0.051 0.000 0.935 56 R CB -1.477 28.848 30.300 0.043 0.000 0.853 56 R HN 0.613 nan 8.270 nan 0.000 0.433 57 S N 1.791 117.520 115.700 0.047 0.000 2.482 57 S HA -0.164 4.266 4.470 -0.067 0.000 0.226 57 S C 2.225 176.854 174.600 0.050 0.000 1.048 57 S CA 1.647 59.873 58.200 0.043 0.000 1.158 57 S CB -0.994 62.233 63.200 0.044 0.000 1.130 57 S HN 0.476 nan 8.310 nan 0.000 0.413 58 S N 0.926 116.680 115.700 0.091 0.000 2.507 58 S HA 0.290 4.720 4.470 -0.067 0.000 0.235 58 S C 1.674 176.289 174.600 0.026 0.000 0.988 58 S CA 0.752 59.034 58.200 0.136 0.000 0.944 58 S CB -0.814 62.576 63.200 0.317 0.000 0.762 58 S HN 1.285 nan 8.310 nan 0.000 0.526 59 G N 0.138 108.952 108.800 0.023 0.000 2.168 59 G HA2 -0.308 3.612 3.960 -0.067 0.000 0.263 59 G HA3 -0.308 3.612 3.960 -0.067 0.000 0.263 59 G C 0.013 174.849 174.900 -0.106 0.000 0.977 59 G CA 0.259 45.325 45.100 -0.055 0.000 0.659 59 G HN 0.527 nan 8.290 nan 0.000 0.533 60 Y N -0.105 120.201 120.300 0.008 0.000 2.314 60 Y HA 0.673 5.199 4.550 -0.040 0.000 0.334 60 Y C 1.344 177.254 175.900 0.018 0.000 1.266 60 Y CA -0.035 58.067 58.100 0.003 0.000 1.391 60 Y CB 0.706 39.159 38.460 -0.012 0.000 1.306 60 Y HN 0.192 nan 8.280 nan 0.000 0.558 61 R N 1.431 122.039 120.500 0.179 0.000 2.698 61 R HA 0.609 4.909 4.340 -0.067 0.000 0.275 61 R C -1.973 174.378 176.300 0.085 0.000 1.001 61 R CA -0.996 55.161 56.100 0.095 0.000 0.896 61 R CB 2.220 32.520 30.300 0.001 0.000 1.218 61 R HN 0.625 nan 8.270 nan 0.000 0.462 62 L N 2.403 123.688 121.223 0.103 0.000 2.385 62 L HA 0.633 4.933 4.340 -0.067 0.000 0.273 62 L C -1.321 175.610 176.870 0.101 0.000 0.990 62 L CA -0.923 53.991 54.840 0.124 0.000 0.821 62 L CB 2.093 44.275 42.059 0.205 0.000 1.279 62 L HN 0.355 nan 8.230 nan 0.000 0.412 63 V N 4.473 124.420 119.914 0.054 0.000 2.483 63 V HA 0.543 4.623 4.120 -0.067 0.000 0.295 63 V C -0.886 175.281 176.094 0.122 0.000 1.035 63 V CA -0.475 61.848 62.300 0.038 0.000 0.896 63 V CB 1.364 33.180 31.823 -0.012 0.000 0.986 63 V HN 0.729 nan 8.190 nan 0.000 0.447 64 Y N 1.358 121.687 120.300 0.049 0.000 2.615 64 Y HA 0.776 5.287 4.550 -0.066 0.000 0.341 64 Y C -0.726 175.252 175.900 0.131 0.000 1.089 64 Y CA -1.293 56.830 58.100 0.039 0.000 1.049 64 Y CB 1.799 40.227 38.460 -0.054 0.000 1.296 64 Y HN 0.605 nan 8.280 nan 0.000 0.470 65 Q N 1.783 121.800 119.800 0.362 0.000 2.356 65 Q HA 0.701 5.000 4.340 -0.067 0.000 0.270 65 Q C -2.101 174.099 176.000 0.333 0.000 1.058 65 Q CA -1.057 54.909 55.803 0.271 0.000 0.802 65 Q CB 2.517 31.376 28.738 0.202 0.000 1.303 65 Q HN 0.778 nan 8.270 nan 0.000 0.444 66 V N 5.630 125.715 119.914 0.286 0.000 2.364 66 V HA 0.308 4.388 4.120 -0.067 0.000 0.272 66 V C -0.077 176.143 176.094 0.210 0.000 1.036 66 V CA -0.483 61.954 62.300 0.228 0.000 0.880 66 V CB 1.097 33.007 31.823 0.146 0.000 0.991 66 V HN 0.705 nan 8.190 nan 0.000 0.460 67 I N 3.859 124.571 120.570 0.237 0.000 2.442 67 I HA 0.298 4.428 4.170 -0.067 0.000 0.279 67 I C 0.711 176.951 176.117 0.204 0.000 1.081 67 I CA -0.275 61.129 61.300 0.174 0.000 1.197 67 I CB 0.868 38.940 38.000 0.119 0.000 1.394 67 I HN 0.517 nan 8.210 nan 0.000 0.488 68 D N 3.371 123.888 120.400 0.196 0.000 2.182 68 D HA -0.180 4.420 4.640 -0.067 0.000 0.201 68 D C 1.569 177.914 176.300 0.074 0.000 0.986 68 D CA 1.606 55.709 54.000 0.171 0.000 0.847 68 D CB 0.402 41.289 40.800 0.144 0.000 0.942 68 D HN 0.497 nan 8.370 nan 0.000 0.467 69 E N 0.293 120.526 120.200 0.056 0.000 2.153 69 E HA -0.088 4.222 4.350 -0.067 0.000 0.194 69 E C 1.702 178.302 176.600 0.000 0.000 0.988 69 E CA 0.889 57.301 56.400 0.020 0.000 0.811 69 E CB 0.138 29.844 29.700 0.011 0.000 0.746 69 E HN 0.111 nan 8.360 nan 0.000 0.466 70 K N -0.318 120.088 120.400 0.010 0.000 2.360 70 K HA 0.170 4.449 4.320 -0.067 0.000 0.196 70 K C -0.081 176.514 176.600 -0.009 0.000 1.049 70 K CA 0.174 56.446 56.287 -0.026 0.000 1.049 70 K CB 1.315 33.797 32.500 -0.030 0.000 0.881 70 K HN -0.067 nan 8.250 nan 0.000 0.542 71 V N 1.094 121.018 119.914 0.017 0.000 5.925 71 V HA -0.182 3.897 4.120 -0.067 0.000 0.321 71 V C -0.330 175.852 176.094 0.146 0.000 0.499 71 V CA 0.625 62.853 62.300 -0.120 0.000 0.667 71 V CB -2.341 29.408 31.823 -0.123 0.000 0.336 71 V HN 0.124 nan 8.190 nan 0.000 1.132 72 V N 0.756 120.885 119.914 0.359 0.000 2.876 72 V HA 0.812 4.892 4.120 -0.067 0.000 0.312 72 V C -0.351 175.985 176.094 0.403 0.000 1.085 72 V CA -0.498 62.041 62.300 0.398 0.000 0.945 72 V CB 2.552 34.512 31.823 0.229 0.000 1.017 72 V HN 0.231 nan 8.190 nan 0.000 0.428 73 V N 6.831 126.899 119.914 0.257 0.000 2.311 73 V HA 0.411 4.491 4.120 -0.067 0.000 0.275 73 V C -0.547 175.577 176.094 0.050 0.000 1.022 73 V CA -0.305 62.033 62.300 0.064 0.000 0.830 73 V CB 1.064 32.758 31.823 -0.215 0.000 1.012 73 V HN 0.728 nan 8.190 nan 0.000 0.452 74 F N 5.974 125.930 119.950 0.011 0.000 2.334 74 F HA 0.507 4.998 4.527 -0.061 0.000 0.367 74 F C 0.167 175.933 175.800 -0.057 0.000 1.115 74 F CA -0.442 57.543 58.000 -0.025 0.000 1.116 74 F CB 1.201 40.219 39.000 0.031 0.000 1.230 74 F HN 0.255 nan 8.300 nan 0.000 0.484 75 V N 8.747 128.265 119.914 -0.660 0.000 2.405 75 V HA 0.018 4.098 4.120 -0.067 0.000 0.264 75 V C 1.213 177.059 176.094 -0.415 0.000 1.048 75 V CA 0.202 62.160 62.300 -0.570 0.000 0.966 75 V CB 0.400 31.487 31.823 -1.226 0.000 1.015 75 V HN 0.840 nan 8.190 nan 0.000 0.477 76 I N 1.506 122.042 120.570 -0.057 0.000 3.708 76 I HA 0.384 4.514 4.170 -0.067 0.000 0.302 76 I C 0.779 176.939 176.117 0.072 0.000 1.255 76 I CA 0.401 61.754 61.300 0.087 0.000 1.362 76 I CB 0.686 38.828 38.000 0.237 0.000 1.100 76 I HN 0.549 nan 8.210 nan 0.000 0.434 77 S N 0.376 116.106 115.700 0.050 0.000 2.548 77 S HA 0.605 5.035 4.470 -0.067 0.000 0.278 77 S C -1.306 173.338 174.600 0.073 0.000 1.150 77 S CA -0.475 57.760 58.200 0.058 0.000 0.907 77 S CB 2.207 65.418 63.200 0.019 0.000 1.108 77 S HN 0.233 nan 8.310 nan 0.000 0.459 78 V N 3.519 123.502 119.914 0.116 0.000 2.808 78 V HA 1.026 5.106 4.120 -0.067 0.000 0.308 78 V C -0.149 176.024 176.094 0.131 0.000 1.099 78 V CA 0.794 63.184 62.300 0.150 0.000 0.920 78 V CB 1.196 33.188 31.823 0.283 0.000 1.014 78 V HN 1.541 nan 8.190 nan 0.000 0.425 79 G N 4.663 113.550 108.800 0.146 0.000 2.322 79 G HA2 0.365 4.285 3.960 -0.067 0.000 0.295 79 G HA3 0.365 4.285 3.960 -0.067 0.000 0.295 79 G C -1.062 173.934 174.900 0.160 0.000 1.369 79 G CA -0.182 45.020 45.100 0.171 0.000 0.821 79 G HN 1.319 nan 8.290 nan 0.000 0.536 80 K N -0.379 120.030 120.400 0.016 0.000 2.965 80 K HA 0.700 4.980 4.320 -0.067 0.000 0.216 80 K C 1.288 177.806 176.600 -0.136 0.000 1.164 80 K CA 0.844 56.989 56.287 -0.238 0.000 1.153 80 K CB 0.866 32.885 32.500 -0.801 0.000 1.045 80 K HN 1.454 nan 8.250 nan 0.000 0.460 81 A N 1.966 124.753 122.820 -0.055 0.000 3.133 81 A HA -0.499 3.781 4.320 -0.067 0.000 0.325 81 A C 1.576 179.157 177.584 -0.005 0.000 1.522 81 A CA 2.820 54.858 52.037 0.001 0.000 1.116 81 A CB -1.590 17.463 19.000 0.089 0.000 0.760 81 A HN 0.842 nan 8.150 nan 0.000 0.411 82 E N -2.813 117.392 120.200 0.008 0.000 5.150 82 E HA -0.375 3.935 4.350 -0.067 0.000 0.167 82 E C 1.166 177.777 176.600 0.018 0.000 1.196 82 E CA 2.964 59.362 56.400 -0.004 0.000 2.189 82 E CB -1.248 28.427 29.700 -0.041 0.000 1.820 82 E HN 0.969 nan 8.360 nan 0.000 0.420 83 R N 0.117 120.634 120.500 0.028 0.000 2.334 83 R HA 0.353 4.652 4.340 -0.067 0.000 0.212 83 R C 0.961 177.305 176.300 0.073 0.000 0.897 83 R CA 0.889 57.011 56.100 0.037 0.000 1.056 83 R CB 0.421 30.736 30.300 0.025 0.000 1.046 83 R HN 0.552 nan 8.270 nan 0.000 0.513 84 S N -0.247 115.529 115.700 0.127 0.000 3.586 84 S HA -0.211 4.219 4.470 -0.067 0.000 0.309 84 S C 0.865 175.598 174.600 0.221 0.000 1.195 84 S CA 1.155 59.510 58.200 0.259 0.000 0.895 84 S CB -1.430 61.871 63.200 0.169 0.000 0.983 84 S HN 0.501 nan 8.310 nan 0.000 0.563 85 E N 1.080 121.343 120.200 0.106 0.000 2.072 85 E HA -0.023 4.287 4.350 -0.067 0.000 0.191 85 E C 2.279 178.894 176.600 0.025 0.000 0.985 85 E CA 1.494 57.931 56.400 0.063 0.000 0.801 85 E CB -0.645 29.075 29.700 0.034 0.000 0.750 85 E HN 0.696 nan 8.360 nan 0.000 0.452 86 V N 0.872 120.741 119.914 -0.075 0.000 2.278 86 V HA -0.316 3.764 4.120 -0.067 0.000 0.251 86 V C 2.159 178.107 176.094 -0.243 0.000 1.062 86 V CA 2.137 64.299 62.300 -0.229 0.000 1.038 86 V CB -1.050 30.498 31.823 -0.458 0.000 0.646 86 V HN 0.245 nan 8.190 nan 0.000 0.447 87 Y N 1.308 121.628 120.300 0.032 0.000 2.200 87 Y HA -0.173 4.339 4.550 -0.064 0.000 0.290 87 Y C 2.857 178.771 175.900 0.022 0.000 1.137 87 Y CA 1.419 59.532 58.100 0.021 0.000 1.163 87 Y CB -0.904 37.560 38.460 0.007 0.000 0.988 87 Y HN 0.200 nan 8.280 nan 0.000 0.518 88 S N 0.192 115.997 115.700 0.174 0.000 2.351 88 S HA -0.219 4.211 4.470 -0.067 0.000 0.220 88 S C 1.803 176.448 174.600 0.076 0.000 1.035 88 S CA 1.507 59.769 58.200 0.104 0.000 1.031 88 S CB -0.399 62.851 63.200 0.083 0.000 0.928 88 S HN 0.390 nan 8.310 nan 0.000 0.433 89 E N 1.731 121.966 120.200 0.059 0.000 2.097 89 E HA -0.146 4.164 4.350 -0.067 0.000 0.196 89 E C 2.371 179.007 176.600 0.060 0.000 1.000 89 E CA 1.283 57.714 56.400 0.051 0.000 0.804 89 E CB -0.804 28.921 29.700 0.041 0.000 0.740 89 E HN 0.509 nan 8.360 nan 0.000 0.454 90 A N 1.078 123.931 122.820 0.055 0.000 1.841 90 A HA -0.193 4.087 4.320 -0.067 0.000 0.216 90 A C 2.535 180.165 177.584 0.077 0.000 1.199 90 A CA 2.293 54.373 52.037 0.071 0.000 0.621 90 A CB -1.166 17.872 19.000 0.064 0.000 0.835 90 A HN 0.219 nan 8.150 nan 0.000 0.445 91 V N -0.006 119.953 119.914 0.075 0.000 2.332 91 V HA -0.272 3.808 4.120 -0.067 0.000 0.248 91 V C 2.253 178.377 176.094 0.051 0.000 1.055 91 V CA 2.911 65.246 62.300 0.058 0.000 1.038 91 V CB -0.686 31.169 31.823 0.054 0.000 0.651 91 V HN 0.613 nan 8.190 nan 0.000 0.450 92 K N -0.562 119.870 120.400 0.054 0.000 2.001 92 K HA -0.264 4.016 4.320 -0.067 0.000 0.214 92 K C 2.434 179.066 176.600 0.053 0.000 1.050 92 K CA 2.340 58.656 56.287 0.048 0.000 0.934 92 K CB -0.265 32.264 32.500 0.049 0.000 0.718 92 K HN 0.349 nan 8.250 nan 0.000 0.443 93 R N 0.689 121.230 120.500 0.068 0.000 2.091 93 R HA -0.066 4.234 4.340 -0.067 0.000 0.238 93 R C 2.216 178.565 176.300 0.082 0.000 1.136 93 R CA 1.378 57.530 56.100 0.087 0.000 0.959 93 R CB -0.252 30.119 30.300 0.118 0.000 0.856 93 R HN 0.321 nan 8.270 nan 0.000 0.437 94 I N -0.590 120.024 120.570 0.073 0.000 2.500 94 I HA -0.031 4.099 4.170 -0.067 0.000 0.252 94 I C -0.366 175.763 176.117 0.020 0.000 1.142 94 I CA 0.476 61.802 61.300 0.043 0.000 1.451 94 I CB 0.423 38.449 38.000 0.044 0.000 1.093 94 I HN 0.153 nan 8.210 nan 0.000 0.430 95 L N 0.000 121.239 121.223 0.027 0.000 2.949 95 L HA 0.000 4.300 4.340 -0.067 0.000 0.249 95 L CA 0.000 54.851 54.840 0.018 0.000 0.813 95 L CB 0.000 42.063 42.059 0.007 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502