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 1s5e_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 P HA 0.345 nan 4.420 nan 0.000 0.271 2 P C -0.041 177.262 177.300 0.005 0.000 1.218 2 P CA -0.326 62.777 63.100 0.006 0.000 0.780 2 P CB 1.043 32.752 31.700 0.015 0.000 0.901 3 Q N 0.686 120.487 119.800 0.001 0.000 2.282 3 Q HA 0.083 4.423 4.340 0.001 0.000 0.206 3 Q C -0.077 175.922 176.000 -0.002 0.000 0.878 3 Q CA 0.139 55.942 55.803 -0.000 0.000 0.944 3 Q CB 0.163 28.900 28.738 -0.002 0.000 1.100 3 Q HN 0.669 nan 8.270 nan 0.000 0.509 4 N N -1.883 116.815 118.700 -0.003 0.000 3.046 4 N HA 0.097 4.838 4.740 0.001 0.000 0.243 4 N C -0.179 175.324 175.510 -0.011 0.000 1.452 4 N CA -0.657 52.388 53.050 -0.008 0.000 0.882 4 N CB 0.158 38.639 38.487 -0.010 0.000 1.425 4 N HN -0.079 nan 8.380 nan 0.000 0.517 5 I N -0.402 120.155 120.570 -0.021 0.000 2.361 5 I HA -0.196 3.974 4.170 0.001 0.000 0.251 5 I C 1.035 177.131 176.117 -0.036 0.000 1.133 5 I CA 1.532 62.812 61.300 -0.034 0.000 1.413 5 I CB -0.066 37.905 38.000 -0.049 0.000 1.073 5 I HN 0.736 nan 8.210 nan 0.000 0.424 6 T N 0.423 114.959 114.554 -0.031 0.000 2.777 6 T HA -0.145 4.206 4.350 0.001 0.000 0.266 6 T C 1.411 176.100 174.700 -0.017 0.000 1.040 6 T CA 1.601 63.683 62.100 -0.031 0.000 1.141 6 T CB -0.259 68.593 68.868 -0.027 0.000 0.868 6 T HN 0.372 nan 8.240 nan 0.000 0.444 7 D N 0.899 121.293 120.400 -0.010 0.000 2.178 7 D HA 0.012 4.652 4.640 0.001 0.000 0.202 7 D C 1.982 178.288 176.300 0.010 0.000 0.974 7 D CA 0.364 54.361 54.000 -0.004 0.000 0.841 7 D CB -0.353 40.444 40.800 -0.005 0.000 0.953 7 D HN 0.265 nan 8.370 nan 0.000 0.478 8 L N -0.156 121.080 121.223 0.022 0.000 2.027 8 L HA -0.143 4.198 4.340 0.001 0.000 0.206 8 L C 2.345 179.294 176.870 0.132 0.000 1.074 8 L CA 1.184 56.068 54.840 0.072 0.000 0.745 8 L CB -0.254 41.838 42.059 0.055 0.000 0.898 8 L HN 0.059 nan 8.230 nan 0.000 0.433 9 c N 0.080 118.710 118.600 0.050 0.000 2.413 9 c HA -0.161 4.409 4.570 0.001 0.000 0.277 9 c C 3.030 177.171 174.090 0.085 0.000 1.265 9 c CA 0.842 57.194 56.329 0.037 0.000 1.752 9 c CB -1.112 41.360 42.510 -0.063 0.000 1.998 9 c HN 0.705 nan 8.230 nan 0.000 0.489 10 A N -0.396 122.448 122.820 0.039 0.000 2.125 10 A HA -0.159 4.161 4.320 0.001 0.000 0.219 10 A C 1.934 179.520 177.584 0.004 0.000 1.156 10 A CA 1.409 53.459 52.037 0.022 0.000 0.671 10 A CB -0.539 18.462 19.000 0.002 0.000 0.794 10 A HN 0.789 nan 8.150 nan 0.000 0.459 11 E N -1.843 118.332 120.200 -0.042 0.000 2.427 11 E HA -0.022 4.328 4.350 0.001 0.000 0.196 11 E C -0.713 175.611 176.600 -0.460 0.000 1.028 11 E CA 0.282 56.522 56.400 -0.267 0.000 0.864 11 E CB 0.019 29.474 29.700 -0.408 0.000 0.813 11 E HN 0.768 nan 8.360 nan 0.000 0.514 12 Y N -0.478 119.833 120.300 0.019 0.000 2.485 12 Y HA 0.285 4.835 4.550 0.001 0.000 0.345 12 Y C 0.204 176.206 175.900 0.170 0.000 0.998 12 Y CA -0.892 57.240 58.100 0.053 0.000 1.059 12 Y CB 1.123 39.625 38.460 0.069 0.000 1.234 12 Y HN -0.093 nan 8.280 nan 0.000 0.461 13 H N 0.995 120.221 119.070 0.260 0.000 2.551 13 H HA 0.176 4.732 4.556 0.001 0.000 0.358 13 H C -0.235 175.232 175.328 0.233 0.000 1.151 13 H CA -0.332 55.824 56.048 0.180 0.000 1.374 13 H CB 0.412 30.256 29.762 0.138 0.000 1.473 13 H HN 0.755 nan 8.280 nan 0.000 0.574 14 N N 0.241 119.097 118.700 0.260 0.000 2.754 14 N HA -0.189 4.551 4.740 0.001 0.000 0.248 14 N C -0.966 174.661 175.510 0.194 0.000 1.093 14 N CA 0.524 53.697 53.050 0.205 0.000 0.699 14 N CB -0.612 38.020 38.487 0.242 0.000 1.016 14 N HN 0.414 nan 8.380 nan 0.000 0.552 15 T N 0.017 114.624 114.554 0.088 0.000 2.916 15 T HA 0.592 4.942 4.350 0.001 0.000 0.292 15 T C -1.159 173.478 174.700 -0.104 0.000 1.055 15 T CA -0.432 61.629 62.100 -0.065 0.000 1.009 15 T CB 2.213 71.033 68.868 -0.081 0.000 1.118 15 T HN 0.238 nan 8.240 nan 0.000 0.497 16 Q N 2.253 121.937 119.800 -0.193 0.000 2.353 16 Q HA 0.493 4.833 4.340 0.001 0.000 0.275 16 Q C -1.756 174.064 176.000 -0.300 0.000 1.029 16 Q CA -0.776 54.887 55.803 -0.234 0.000 0.848 16 Q CB 1.451 30.011 28.738 -0.296 0.000 1.390 16 Q HN 0.451 nan 8.270 nan 0.000 0.401 17 I N 3.576 123.990 120.570 -0.260 0.000 2.315 17 I HA 0.280 4.450 4.170 0.001 0.000 0.291 17 I C -0.568 175.389 176.117 -0.267 0.000 1.006 17 I CA -0.236 60.932 61.300 -0.221 0.000 1.265 17 I CB 0.891 38.816 38.000 -0.124 0.000 1.387 17 I HN 0.721 nan 8.210 nan 0.000 0.475 18 H N 3.595 122.634 119.070 -0.050 0.000 2.488 18 H HA 0.327 4.883 4.556 0.001 0.000 0.322 18 H C -0.153 175.116 175.328 -0.099 0.000 1.078 18 H CA -0.312 55.714 56.048 -0.037 0.000 1.260 18 H CB 1.236 31.000 29.762 0.002 0.000 1.425 18 H HN 0.400 nan 8.280 nan 0.000 0.471 19 T N 5.335 119.915 114.554 0.043 0.000 2.733 19 T HA 0.094 4.444 4.350 0.001 0.000 0.294 19 T C 0.557 175.221 174.700 -0.060 0.000 0.956 19 T CA -0.516 61.571 62.100 -0.023 0.000 0.987 19 T CB 0.660 69.520 68.868 -0.013 0.000 0.920 19 T HN 0.291 nan 8.240 nan 0.000 0.470 20 L N 2.920 124.064 121.223 -0.133 0.000 2.445 20 L HA 0.328 4.668 4.340 0.001 0.000 0.207 20 L C 1.149 177.960 176.870 -0.098 0.000 1.053 20 L CA 0.605 55.315 54.840 -0.218 0.000 0.841 20 L CB -1.481 40.253 42.059 -0.541 0.000 1.074 20 L HN 0.712 nan 8.230 nan 0.000 0.479 21 N N 1.117 119.784 118.700 -0.055 0.000 2.699 21 N HA -0.229 4.512 4.740 0.001 0.000 0.256 21 N C -0.631 174.902 175.510 0.037 0.000 0.993 21 N CA 0.664 53.713 53.050 -0.002 0.000 0.759 21 N CB -0.640 37.847 38.487 -0.001 0.000 0.906 21 N HN 0.338 nan 8.380 nan 0.000 0.541 22 D N -0.337 120.113 120.400 0.083 0.000 2.609 22 D HA 0.218 4.859 4.640 0.001 0.000 0.239 22 D C -0.912 175.570 176.300 0.304 0.000 1.229 22 D CA -0.813 53.295 54.000 0.180 0.000 0.808 22 D CB 1.158 42.090 40.800 0.221 0.000 1.448 22 D HN 0.202 nan 8.370 nan 0.000 0.433 23 K N 1.262 121.813 120.400 0.251 0.000 2.219 23 K HA 0.414 4.735 4.320 0.001 0.000 0.258 23 K C 0.093 176.843 176.600 0.249 0.000 1.008 23 K CA -0.496 55.923 56.287 0.219 0.000 0.928 23 K CB 0.790 33.355 32.500 0.107 0.000 0.983 23 K HN 0.373 nan 8.250 nan 0.000 0.484 24 I N 2.394 123.016 120.570 0.087 0.000 2.496 24 I HA -0.027 4.144 4.170 0.001 0.000 0.285 24 I C 0.828 176.995 176.117 0.084 0.000 1.080 24 I CA -0.251 60.928 61.300 -0.202 0.000 1.404 24 I CB 0.393 38.349 38.000 -0.073 0.000 1.403 24 I HN 0.700 nan 8.210 nan 0.000 0.539 25 F N 5.178 125.046 119.950 -0.137 0.000 2.270 25 F HA 0.020 4.547 4.527 0.000 0.000 0.295 25 F C 1.161 177.006 175.800 0.075 0.000 1.087 25 F CA 0.421 58.443 58.000 0.036 0.000 1.365 25 F CB 0.334 39.337 39.000 0.005 0.000 1.056 25 F HN 0.512 nan 8.300 nan 0.000 0.506 26 S N -1.314 114.321 115.700 -0.108 0.000 2.541 26 S HA 0.425 4.896 4.470 0.001 0.000 0.271 26 S C -1.643 172.740 174.600 -0.362 0.000 1.133 26 S CA -0.611 57.372 58.200 -0.361 0.000 0.876 26 S CB 1.622 64.711 63.200 -0.186 0.000 1.105 26 S HN 0.214 nan 8.310 nan 0.000 0.470 27 Y N 1.161 121.035 120.300 -0.711 0.000 2.361 27 Y HA 0.664 5.215 4.550 0.000 0.000 0.337 27 Y C -0.970 174.738 175.900 -0.320 0.000 0.965 27 Y CA -0.120 57.690 58.100 -0.484 0.000 1.091 27 Y CB 2.163 40.272 38.460 -0.586 0.000 1.182 27 Y HN 0.891 nan 8.280 nan 0.000 0.450 28 T N 6.197 120.221 114.554 -0.885 0.000 2.861 28 T HA 0.384 4.734 4.350 0.001 0.000 0.287 28 T C -1.546 172.703 174.700 -0.752 0.000 1.003 28 T CA -0.799 60.937 62.100 -0.607 0.000 0.977 28 T CB 1.617 70.291 68.868 -0.324 0.000 0.996 28 T HN 0.696 nan 8.240 nan 0.000 0.448 29 E N 1.270 121.213 120.200 -0.428 0.000 2.314 29 E HA 0.595 4.946 4.350 0.001 0.000 0.272 29 E C -1.429 175.104 176.600 -0.112 0.000 0.884 29 E CA -0.630 55.619 56.400 -0.252 0.000 0.753 29 E CB 1.714 31.377 29.700 -0.062 0.000 1.213 29 E HN 0.522 nan 8.360 nan 0.000 0.432 30 S N 4.378 120.034 115.700 -0.073 0.000 2.521 30 S HA 0.337 4.807 4.470 0.001 0.000 0.295 30 S C 0.193 174.782 174.600 -0.019 0.000 1.098 30 S CA -0.857 57.317 58.200 -0.043 0.000 0.999 30 S CB 1.046 64.219 63.200 -0.046 0.000 1.034 30 S HN 0.608 nan 8.310 nan 0.000 0.483 31 L N 2.667 123.883 121.223 -0.011 0.000 2.728 31 L HA 0.639 4.979 4.340 0.001 0.000 0.238 31 L C 0.534 177.402 176.870 -0.004 0.000 1.143 31 L CA -0.389 54.449 54.840 -0.003 0.000 0.937 31 L CB -0.645 41.415 42.059 0.002 0.000 1.225 31 L HN 0.637 nan 8.230 nan 0.000 0.507 32 A N 1.122 123.937 122.820 -0.008 0.000 2.498 32 A HA 0.474 4.794 4.320 0.001 0.000 0.239 32 A C 0.964 178.546 177.584 -0.004 0.000 1.068 32 A CA 0.437 52.469 52.037 -0.007 0.000 0.766 32 A CB -0.027 18.967 19.000 -0.010 0.000 1.003 32 A HN 0.505 nan 8.150 nan 0.000 0.497 33 G N 0.605 109.403 108.800 -0.002 0.000 2.272 33 G HA2 0.363 4.323 3.960 0.001 0.000 0.247 33 G HA3 0.363 4.323 3.960 0.001 0.000 0.247 33 G C 0.534 175.435 174.900 0.001 0.000 1.272 33 G CA 0.411 45.511 45.100 0.000 0.000 0.921 33 G HN 1.027 nan 8.290 nan 0.000 0.495 34 K N -0.039 120.363 120.400 0.004 0.000 3.547 34 K HA -0.147 4.173 4.320 0.001 0.000 0.309 34 K C 0.930 177.534 176.600 0.006 0.000 1.324 34 K CA 1.274 57.565 56.287 0.006 0.000 0.988 34 K CB -0.503 31.999 32.500 0.004 0.000 1.261 34 K HN 0.454 nan 8.250 nan 0.000 0.444 35 R N 0.908 121.410 120.500 0.002 0.000 2.734 35 R HA 0.108 4.448 4.340 0.001 0.000 0.395 35 R C -1.076 175.222 176.300 -0.003 0.000 1.096 35 R CA -0.181 55.918 56.100 -0.001 0.000 1.071 35 R CB 0.657 30.952 30.300 -0.007 0.000 1.348 35 R HN 0.169 nan 8.270 nan 0.000 0.600 36 E N 2.473 122.675 120.200 0.003 0.000 1.814 36 E HA 0.182 4.532 4.350 0.001 0.000 0.264 36 E C 0.601 177.203 176.600 0.004 0.000 1.179 36 E CA 0.127 56.528 56.400 0.002 0.000 0.972 36 E CB 0.339 30.043 29.700 0.006 0.000 1.077 36 E HN 0.293 nan 8.360 nan 0.000 0.417 37 M N -0.569 119.027 119.600 -0.007 0.000 2.813 37 M HA 0.866 5.347 4.480 0.001 0.000 0.270 37 M C -1.553 174.723 176.300 -0.039 0.000 1.267 37 M CA -1.245 54.051 55.300 -0.006 0.000 0.822 37 M CB 1.849 34.450 32.600 0.001 0.000 1.671 37 M HN 0.168 nan 8.290 nan 0.000 0.468 38 A N 1.339 124.136 122.820 -0.038 0.000 2.413 38 A HA 0.940 5.261 4.320 0.001 0.000 0.307 38 A C -1.311 176.212 177.584 -0.102 0.000 1.087 38 A CA -0.821 51.137 52.037 -0.132 0.000 0.750 38 A CB 1.486 20.460 19.000 -0.043 0.000 1.296 38 A HN 0.831 nan 8.150 nan 0.000 0.423 39 I N 1.987 122.432 120.570 -0.209 0.000 2.533 39 I HA 0.484 4.654 4.170 0.001 0.000 0.290 39 I C -0.657 175.383 176.117 -0.127 0.000 1.056 39 I CA -0.507 60.731 61.300 -0.102 0.000 1.057 39 I CB 2.018 39.957 38.000 -0.102 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.047 122.631 120.570 0.023 0.000 2.740 40 I HA 0.844 5.015 4.170 0.001 0.000 0.303 40 I C -0.305 175.841 176.117 0.049 0.000 1.044 40 I CA -0.384 60.924 61.300 0.014 0.000 1.064 40 I CB 2.370 40.410 38.000 0.067 0.000 1.249 40 I HN 0.598 nan 8.210 nan 0.000 0.433 41 T N 0.596 115.128 114.554 -0.037 0.000 2.916 41 T HA 0.699 5.049 4.350 0.001 0.000 0.292 41 T C -0.872 173.753 174.700 -0.125 0.000 1.055 41 T CA -0.520 61.599 62.100 0.032 0.000 1.009 41 T CB 1.654 70.576 68.868 0.089 0.000 1.118 41 T HN 0.447 nan 8.240 nan 0.000 0.497 42 F N 0.803 120.864 119.950 0.186 0.000 2.541 42 F HA 0.500 5.028 4.527 0.001 0.000 0.331 42 F C 1.788 177.594 175.800 0.010 0.000 1.057 42 F CA -1.359 56.745 58.000 0.173 0.000 0.975 42 F CB 1.988 41.082 39.000 0.157 0.000 1.246 42 F HN 0.810 nan 8.300 nan 0.000 0.484 43 K N -0.186 120.285 120.400 0.119 0.000 2.283 43 K HA -0.158 4.162 4.320 0.001 0.000 0.202 43 K C 0.832 177.333 176.600 -0.165 0.000 1.048 43 K CA 1.650 57.782 56.287 -0.258 0.000 0.948 43 K CB -0.406 32.000 32.500 -0.157 0.000 0.742 43 K HN 0.593 nan 8.250 nan 0.000 0.458 44 N N 0.657 119.350 118.700 -0.011 0.000 2.521 44 N HA 0.001 4.741 4.740 0.001 0.000 0.188 44 N C 1.071 176.552 175.510 -0.048 0.000 1.146 44 N CA 0.908 53.941 53.050 -0.029 0.000 0.893 44 N CB 0.336 38.825 38.487 0.003 0.000 0.975 44 N HN 0.504 nan 8.380 nan 0.000 0.451 45 G N -1.289 107.478 108.800 -0.056 0.000 2.175 45 G HA2 -0.208 3.753 3.960 0.001 0.000 0.244 45 G HA3 -0.208 3.753 3.960 0.001 0.000 0.244 45 G C 0.231 175.085 174.900 -0.076 0.000 0.982 45 G CA 0.123 45.179 45.100 -0.073 0.000 0.641 45 G HN 0.819 nan 8.290 nan 0.000 0.527 46 A N 0.418 123.219 122.820 -0.032 0.000 2.520 46 A HA 0.595 4.916 4.320 0.001 0.000 0.245 46 A C 0.581 178.031 177.584 -0.223 0.000 1.072 46 A CA 1.530 53.462 52.037 -0.175 0.000 0.761 46 A CB 0.281 19.254 19.000 -0.046 0.000 1.004 46 A HN 0.811 nan 8.150 nan 0.000 0.499 47 T N 2.713 116.902 114.554 -0.608 0.000 2.824 47 T HA 0.663 5.013 4.350 0.001 0.000 0.282 47 T C -0.982 173.264 174.700 -0.756 0.000 0.993 47 T CA 0.072 61.907 62.100 -0.442 0.000 0.967 47 T CB 0.442 69.160 68.868 -0.250 0.000 0.960 47 T HN 0.396 nan 8.240 nan 0.000 0.441 48 F N 1.606 121.604 119.950 0.080 0.000 2.599 48 F HA 0.548 5.075 4.527 0.001 0.000 0.311 48 F C 0.049 175.903 175.800 0.091 0.000 1.076 48 F CA -1.196 56.874 58.000 0.117 0.000 0.937 48 F CB 1.998 41.109 39.000 0.185 0.000 1.282 48 F HN 0.454 nan 8.300 nan 0.000 0.460 49 Q N 0.332 120.310 119.800 0.298 0.000 2.348 49 Q HA 0.818 5.158 4.340 0.001 0.000 0.271 49 Q C -1.791 174.332 176.000 0.205 0.000 1.067 49 Q CA -1.160 54.756 55.803 0.187 0.000 0.839 49 Q CB 2.518 31.337 28.738 0.136 0.000 1.354 49 Q HN 0.442 nan 8.270 nan 0.000 0.447 50 V N 2.245 122.245 119.914 0.143 0.000 2.364 50 V HA 0.157 4.278 4.120 0.001 0.000 0.272 50 V C 0.035 176.193 176.094 0.107 0.000 1.036 50 V CA -0.488 61.891 62.300 0.132 0.000 0.880 50 V CB 0.775 32.657 31.823 0.099 0.000 0.991 50 V HN 0.785 nan 8.190 nan 0.000 0.460 51 E N 2.620 122.903 120.200 0.138 0.000 2.418 51 E HA 0.136 4.486 4.350 0.001 0.000 0.261 51 E C -0.322 176.328 176.600 0.085 0.000 1.070 51 E CA -0.342 56.139 56.400 0.135 0.000 0.931 51 E CB 0.933 30.771 29.700 0.230 0.000 0.954 51 E HN 0.475 nan 8.360 nan 0.000 0.439 52 V N 4.574 124.539 119.914 0.086 0.000 2.599 52 V HA 0.013 4.133 4.120 0.001 0.000 0.300 52 V C -1.979 174.180 176.094 0.109 0.000 1.034 52 V CA -1.130 61.208 62.300 0.063 0.000 1.115 52 V CB 0.169 32.022 31.823 0.050 0.000 0.934 52 V HN 0.604 nan 8.190 nan 0.000 0.485 53 P HA 0.380 nan 4.420 nan 0.000 0.268 53 P C 0.228 177.642 177.300 0.191 0.000 1.204 53 P CA 0.479 63.627 63.100 0.079 0.000 0.768 53 P CB 0.758 32.447 31.700 -0.018 0.000 0.842 54 G N 0.251 109.263 108.800 0.354 0.000 2.650 54 G HA2 0.339 4.299 3.960 0.001 0.000 0.310 54 G HA3 0.339 4.299 3.960 0.001 0.000 0.310 54 G C 0.367 175.298 174.900 0.051 0.000 1.270 54 G CA -0.221 44.951 45.100 0.120 0.000 0.810 54 G HN 0.325 nan 8.290 nan 0.000 0.493 55 S N -0.289 115.394 115.700 -0.028 0.000 2.607 55 S HA -0.070 4.400 4.470 0.001 0.000 0.224 55 S C 1.692 176.213 174.600 -0.131 0.000 0.969 55 S CA 1.317 59.487 58.200 -0.051 0.000 0.927 55 S CB 0.020 63.197 63.200 -0.038 0.000 0.772 55 S HN 0.698 nan 8.310 nan 0.000 0.533 56 Q N 0.946 120.578 119.800 -0.279 0.000 2.451 56 Q HA 0.033 4.374 4.340 0.001 0.000 0.206 56 Q C -0.554 175.143 176.000 -0.505 0.000 0.947 56 Q CA 0.615 56.163 55.803 -0.424 0.000 0.937 56 Q CB -0.586 27.823 28.738 -0.548 0.000 1.025 56 Q HN 0.774 nan 8.270 nan 0.000 0.511 57 H N 1.460 120.480 119.070 -0.084 0.000 2.459 57 H HA 0.447 5.003 4.556 0.001 0.000 0.332 57 H C 0.178 175.491 175.328 -0.024 0.000 1.094 57 H CA -0.938 55.076 56.048 -0.057 0.000 1.224 57 H CB 1.396 31.135 29.762 -0.038 0.000 1.449 57 H HN 0.211 nan 8.280 nan 0.000 0.484 58 I N -0.815 119.817 120.570 0.104 0.000 2.823 58 I HA 0.110 4.280 4.170 0.001 0.000 0.290 58 I C 0.448 176.608 176.117 0.073 0.000 1.091 58 I CA -0.574 60.767 61.300 0.069 0.000 1.365 58 I CB 0.899 38.934 38.000 0.058 0.000 1.427 58 I HN 0.498 nan 8.210 nan 0.000 0.583 59 D N 2.092 122.522 120.400 0.050 0.000 2.158 59 D HA -0.191 4.450 4.640 0.001 0.000 0.197 59 D C 2.293 178.616 176.300 0.038 0.000 0.995 59 D CA 2.078 56.102 54.000 0.040 0.000 0.846 59 D CB -0.166 40.651 40.800 0.029 0.000 0.941 59 D HN 0.820 nan 8.370 nan 0.000 0.456 60 S N 0.003 115.729 115.700 0.043 0.000 2.447 60 S HA -0.136 4.335 4.470 0.001 0.000 0.233 60 S C 1.753 176.378 174.600 0.042 0.000 1.006 60 S CA 0.591 58.815 58.200 0.040 0.000 0.957 60 S CB -0.272 62.955 63.200 0.045 0.000 0.773 60 S HN 0.313 nan 8.310 nan 0.000 0.507 61 Q N 0.554 120.387 119.800 0.054 0.000 2.378 61 Q HA 0.094 4.434 4.340 0.001 0.000 0.205 61 Q C 1.734 177.730 176.000 -0.007 0.000 0.954 61 Q CA 0.493 56.323 55.803 0.045 0.000 0.901 61 Q CB -0.009 28.783 28.738 0.089 0.000 0.981 61 Q HN 0.381 nan 8.270 nan 0.000 0.483 62 K N 1.557 121.955 120.400 -0.002 0.000 2.026 62 K HA -0.182 4.138 4.320 0.001 0.000 0.208 62 K C 1.936 178.523 176.600 -0.022 0.000 1.048 62 K CA 1.589 57.860 56.287 -0.027 0.000 0.929 62 K CB -0.295 32.203 32.500 -0.003 0.000 0.713 62 K HN 0.357 nan 8.250 nan 0.000 0.439 63 K N 0.404 120.802 120.400 -0.004 0.000 2.147 63 K HA 0.022 4.342 4.320 0.001 0.000 0.205 63 K C 2.090 178.689 176.600 -0.001 0.000 1.049 63 K CA 1.366 57.653 56.287 -0.000 0.000 0.936 63 K CB -0.207 32.297 32.500 0.007 0.000 0.722 63 K HN 0.009 nan 8.250 nan 0.000 0.446 64 A N 1.527 124.346 122.820 -0.000 0.000 1.970 64 A HA 0.071 4.392 4.320 0.001 0.000 0.216 64 A C 2.099 179.681 177.584 -0.003 0.000 1.170 64 A CA 0.618 52.658 52.037 0.005 0.000 0.645 64 A CB -0.426 18.584 19.000 0.018 0.000 0.816 64 A HN 0.282 nan 8.150 nan 0.000 0.447 65 I N -0.101 120.451 120.570 -0.031 0.000 2.179 65 I HA -0.222 3.949 4.170 0.001 0.000 0.242 65 I C 2.358 178.468 176.117 -0.013 0.000 1.088 65 I CA 1.212 62.485 61.300 -0.046 0.000 1.357 65 I CB -0.225 37.693 38.000 -0.136 0.000 1.051 65 I HN 0.265 nan 8.210 nan 0.000 0.409 66 E N 0.479 120.672 120.200 -0.012 0.000 2.077 66 E HA -0.253 4.098 4.350 0.001 0.000 0.193 66 E C 2.145 178.753 176.600 0.014 0.000 0.989 66 E CA 1.046 57.449 56.400 0.005 0.000 0.800 66 E CB -0.427 29.274 29.700 0.002 0.000 0.746 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.165 120.670 120.500 0.010 0.000 2.081 67 R HA -0.125 4.216 4.340 0.001 0.000 0.235 67 R C 2.311 178.621 176.300 0.018 0.000 1.131 67 R CA 1.598 57.704 56.100 0.011 0.000 0.960 67 R CB -0.181 30.124 30.300 0.009 0.000 0.856 67 R HN 0.061 nan 8.270 nan 0.000 0.436 68 M N 1.143 120.758 119.600 0.025 0.000 2.159 68 M HA -0.106 4.374 4.480 0.001 0.000 0.263 68 M C 1.581 177.918 176.300 0.062 0.000 1.063 68 M CA 1.799 57.122 55.300 0.039 0.000 1.110 68 M CB 0.034 32.660 32.600 0.044 0.000 1.374 68 M HN 0.018 nan 8.290 nan 0.000 0.411 69 K N -0.206 120.236 120.400 0.070 0.000 2.097 69 K HA -0.149 4.171 4.320 0.001 0.000 0.206 69 K C 1.592 178.234 176.600 0.070 0.000 1.049 69 K CA 1.441 57.797 56.287 0.115 0.000 0.933 69 K CB -0.355 32.213 32.500 0.114 0.000 0.717 69 K HN 0.381 nan 8.250 nan 0.000 0.442 70 D N 0.286 120.704 120.400 0.029 0.000 2.097 70 D HA -0.118 4.522 4.640 0.001 0.000 0.195 70 D C 1.895 178.177 176.300 -0.029 0.000 0.989 70 D CA 1.366 55.362 54.000 -0.007 0.000 0.827 70 D CB -0.447 40.351 40.800 -0.003 0.000 0.966 70 D HN 0.106 nan 8.370 nan 0.000 0.456 71 T N 1.227 115.778 114.554 -0.006 0.000 2.746 71 T HA -0.073 4.278 4.350 0.001 0.000 0.267 71 T C 2.214 176.907 174.700 -0.012 0.000 1.039 71 T CA 0.633 62.729 62.100 -0.006 0.000 1.142 71 T CB -0.249 68.625 68.868 0.010 0.000 0.866 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.407 121.638 121.223 0.015 0.000 2.093 72 L HA -0.004 4.336 4.340 0.001 0.000 0.208 72 L C 2.834 179.613 176.870 -0.152 0.000 1.085 72 L CA 1.159 56.022 54.840 0.039 0.000 0.755 72 L CB -0.514 41.657 42.059 0.187 0.000 0.904 72 L HN 0.166 nan 8.230 nan 0.000 0.435 73 R N 0.549 120.801 120.500 -0.414 0.000 2.083 73 R HA -0.216 4.124 4.340 0.001 0.000 0.237 73 R C 2.209 178.315 176.300 -0.324 0.000 1.137 73 R CA 1.872 57.469 56.100 -0.838 0.000 0.951 73 R CB -0.224 29.692 30.300 -0.640 0.000 0.851 73 R HN 0.203 nan 8.270 nan 0.000 0.434 74 I N 0.571 121.036 120.570 -0.174 0.000 2.716 74 I HA 0.032 4.203 4.170 0.001 0.000 0.259 74 I C 1.999 178.073 176.117 -0.073 0.000 1.172 74 I CA 0.883 62.121 61.300 -0.102 0.000 1.478 74 I CB 0.134 38.089 38.000 -0.075 0.000 1.104 74 I HN 0.290 nan 8.210 nan 0.000 0.439 75 A N -0.213 122.580 122.820 -0.045 0.000 1.902 75 A HA -0.282 4.039 4.320 0.001 0.000 0.217 75 A C 2.317 179.889 177.584 -0.019 0.000 1.181 75 A CA 1.861 53.889 52.037 -0.014 0.000 0.623 75 A CB -1.171 17.845 19.000 0.027 0.000 0.818 75 A HN 0.567 nan 8.150 nan 0.000 0.443 76 Y N 0.604 120.841 120.300 -0.105 0.000 2.097 76 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 76 Y C 1.894 177.737 175.900 -0.095 0.000 1.152 76 Y CA 2.005 60.045 58.100 -0.099 0.000 1.136 76 Y CB -0.452 37.941 38.460 -0.111 0.000 0.975 76 Y HN 0.195 nan 8.280 nan 0.000 0.498 77 L N -0.166 120.864 121.223 -0.322 0.000 2.083 77 L HA -0.178 4.162 4.340 0.001 0.000 0.209 77 L C 2.375 179.072 176.870 -0.288 0.000 1.083 77 L CA 1.900 56.516 54.840 -0.372 0.000 0.752 77 L CB -0.895 41.082 42.059 -0.137 0.000 0.899 77 L HN 0.423 nan 8.230 nan 0.000 0.433 78 T N -4.145 110.296 114.554 -0.188 0.000 3.148 78 T HA 0.018 4.368 4.350 0.001 0.000 0.253 78 T C 0.655 175.277 174.700 -0.129 0.000 1.134 78 T CA -0.004 62.018 62.100 -0.130 0.000 1.051 78 T CB -0.169 68.651 68.868 -0.080 0.000 0.959 78 T HN 0.395 nan 8.240 nan 0.000 0.525 79 E N 0.242 120.334 120.200 -0.181 0.000 2.476 79 E HA -0.177 4.174 4.350 0.001 0.000 0.251 79 E C 0.218 176.791 176.600 -0.045 0.000 1.130 79 E CA 0.018 56.340 56.400 -0.129 0.000 0.736 79 E CB -2.052 27.576 29.700 -0.120 0.000 1.298 79 E HN 0.847 nan 8.360 nan 0.000 0.400 80 A N 1.532 124.334 122.820 -0.030 0.000 2.488 80 A HA 0.155 4.476 4.320 0.001 0.000 0.249 80 A C 0.505 178.116 177.584 0.046 0.000 1.083 80 A CA 0.138 52.178 52.037 0.005 0.000 0.768 80 A CB 0.464 19.467 19.000 0.005 0.000 1.017 80 A HN 0.237 nan 8.150 nan 0.000 0.496 81 K N 2.558 122.987 120.400 0.049 0.000 2.412 81 K HA 0.263 4.583 4.320 0.001 0.000 0.284 81 K C -0.155 176.495 176.600 0.082 0.000 1.046 81 K CA -0.154 56.179 56.287 0.076 0.000 0.999 81 K CB 0.392 32.923 32.500 0.051 0.000 0.941 81 K HN 0.654 nan 8.250 nan 0.000 0.474 82 V N 4.228 124.222 119.914 0.134 0.000 2.461 82 V HA 0.112 4.232 4.120 0.001 0.000 0.275 82 V C 0.880 176.993 176.094 0.031 0.000 1.047 82 V CA -0.006 62.355 62.300 0.101 0.000 0.955 82 V CB 1.428 33.355 31.823 0.174 0.000 0.988 82 V HN 1.068 nan 8.190 nan 0.000 0.471 83 E N 5.083 125.285 120.200 0.003 0.000 2.024 83 E HA 0.095 4.446 4.350 0.001 0.000 0.190 83 E C 0.288 176.857 176.600 -0.052 0.000 0.974 83 E CA 0.707 57.095 56.400 -0.019 0.000 0.810 83 E CB 0.356 30.047 29.700 -0.014 0.000 0.775 83 E HN 0.787 nan 8.360 nan 0.000 0.453 84 K N 0.023 120.388 120.400 -0.059 0.000 2.477 84 K HA 0.498 4.819 4.320 0.001 0.000 0.255 84 K C -1.202 175.332 176.600 -0.109 0.000 0.952 84 K CA -0.581 55.656 56.287 -0.083 0.000 0.826 84 K CB 2.331 34.791 32.500 -0.067 0.000 1.331 84 K HN 0.007 nan 8.250 nan 0.000 0.437 85 L N 1.262 122.396 121.223 -0.148 0.000 2.365 85 L HA 0.481 4.822 4.340 0.001 0.000 0.273 85 L C -0.785 175.985 176.870 -0.167 0.000 1.000 85 L CA -1.046 53.681 54.840 -0.190 0.000 0.819 85 L CB 1.926 43.762 42.059 -0.371 0.000 1.284 85 L HN 0.680 nan 8.230 nan 0.000 0.418 86 c N 5.044 123.530 118.600 -0.190 0.000 2.307 86 c HA 0.780 5.351 4.570 0.001 0.000 0.340 86 c C 0.024 173.935 174.090 -0.298 0.000 1.275 86 c CA -0.393 55.791 56.329 -0.243 0.000 1.811 86 c CB 0.059 42.410 42.510 -0.265 0.000 2.372 86 c HN 0.609 nan 8.230 nan 0.000 0.531 87 V N 4.553 124.305 119.914 -0.269 0.000 3.007 87 V HA 0.694 4.814 4.120 0.001 0.000 0.311 87 V C -0.914 175.044 176.094 -0.226 0.000 1.120 87 V CA -0.885 61.316 62.300 -0.166 0.000 0.980 87 V CB 1.658 33.605 31.823 0.208 0.000 1.033 87 V HN 0.921 nan 8.190 nan 0.000 0.429 88 W N 3.408 124.717 121.300 0.016 0.000 2.287 88 W HA 0.359 5.019 4.660 0.000 0.000 0.313 88 W C 0.462 176.923 176.519 -0.096 0.000 1.267 88 W CA -0.064 57.267 57.345 -0.023 0.000 1.201 88 W CB 1.348 30.814 29.460 0.011 0.000 1.196 88 W HN 1.014 nan 8.180 nan 0.000 0.536 89 N N 1.242 119.938 118.700 -0.005 0.000 2.238 89 N HA -0.123 4.617 4.740 0.001 0.000 0.222 89 N C 0.185 175.700 175.510 0.008 0.000 1.133 89 N CA -0.107 52.777 53.050 -0.278 0.000 0.854 89 N CB -0.625 37.562 38.487 -0.499 0.000 1.041 89 N HN 0.254 nan 8.380 nan 0.000 0.510 90 N N 0.292 119.053 118.700 0.101 0.000 2.276 90 N HA 0.045 4.785 4.740 0.001 0.000 0.212 90 N C -0.578 174.987 175.510 0.091 0.000 1.127 90 N CA 0.017 53.118 53.050 0.086 0.000 0.834 90 N CB 0.303 38.828 38.487 0.064 0.000 1.014 90 N HN 0.028 nan 8.380 nan 0.000 0.491 91 K N -0.206 120.283 120.400 0.149 0.000 2.435 91 K HA 0.456 4.777 4.320 0.001 0.000 0.251 91 K C -0.941 175.789 176.600 0.217 0.000 0.954 91 K CA -0.393 55.986 56.287 0.154 0.000 0.820 91 K CB 1.950 34.552 32.500 0.169 0.000 1.292 91 K HN -0.082 nan 8.250 nan 0.000 0.436 92 T N 3.184 117.823 114.554 0.140 0.000 2.812 92 T HA 0.415 4.766 4.350 0.001 0.000 0.282 92 T C -2.189 172.549 174.700 0.062 0.000 0.990 92 T CA -1.254 60.907 62.100 0.102 0.000 0.960 92 T CB 1.564 70.465 68.868 0.054 0.000 0.948 92 T HN 0.375 nan 8.240 nan 0.000 0.438 93 P HA 0.238 nan 4.420 nan 0.000 0.273 93 P C -0.356 177.059 177.300 0.191 0.000 1.250 93 P CA -0.562 62.544 63.100 0.010 0.000 0.793 93 P CB 0.408 32.069 31.700 -0.064 0.000 1.011 94 H N -0.820 118.323 119.070 0.122 0.000 2.972 94 H HA 0.278 4.835 4.556 0.001 0.000 0.343 94 H C 0.373 175.922 175.328 0.368 0.000 1.054 94 H CA -0.085 56.135 56.048 0.287 0.000 1.412 94 H CB -0.352 29.674 29.762 0.439 0.000 1.385 94 H HN 0.473 nan 8.280 nan 0.000 0.600 95 A N 4.509 127.626 122.820 0.496 0.000 2.292 95 A HA 0.412 4.732 4.320 0.001 0.000 0.319 95 A C 0.317 178.158 177.584 0.428 0.000 1.206 95 A CA -0.732 51.580 52.037 0.458 0.000 0.835 95 A CB 0.199 19.477 19.000 0.463 0.000 1.164 95 A HN 0.689 nan 8.150 nan 0.000 0.505 96 I N 2.327 123.081 120.570 0.308 0.000 2.533 96 I HA 0.155 4.326 4.170 0.001 0.000 0.284 96 I C 1.309 177.454 176.117 0.047 0.000 1.109 96 I CA 0.226 61.597 61.300 0.119 0.000 1.412 96 I CB 1.432 39.488 38.000 0.094 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.357 127.985 122.820 -0.320 0.000 2.055 97 A HA 0.713 5.033 4.320 0.001 0.000 0.205 97 A C 0.776 178.183 177.584 -0.295 0.000 1.235 97 A CA 0.699 52.392 52.037 -0.573 0.000 0.822 97 A CB 0.306 18.439 19.000 -1.445 0.000 0.903 97 A HN 0.764 nan 8.150 nan 0.000 0.473 98 A N -1.041 121.636 122.820 -0.238 0.000 2.612 98 A HA 0.683 5.003 4.320 0.001 0.000 0.293 98 A C -1.387 176.129 177.584 -0.112 0.000 1.075 98 A CA -0.240 51.709 52.037 -0.146 0.000 0.680 98 A CB 0.682 19.590 19.000 -0.152 0.000 1.279 98 A HN 0.701 nan 8.150 nan 0.000 0.411 99 I N 0.975 121.504 120.570 -0.068 0.000 2.686 99 I HA 0.672 4.843 4.170 0.001 0.000 0.295 99 I C -0.390 175.707 176.117 -0.033 0.000 1.114 99 I CA -0.322 60.949 61.300 -0.048 0.000 1.038 99 I CB 2.281 40.274 38.000 -0.013 0.000 1.238 99 I HN 0.871 nan 8.210 nan 0.000 0.420 100 S N 7.284 122.965 115.700 -0.031 0.000 2.500 100 S HA 0.734 5.204 4.470 0.001 0.000 0.301 100 S C -0.799 173.799 174.600 -0.004 0.000 1.092 100 S CA -0.869 57.320 58.200 -0.019 0.000 1.030 100 S CB 1.810 64.995 63.200 -0.026 0.000 1.031 100 S HN 0.617 nan 8.310 nan 0.000 0.483 101 M N 2.415 122.017 119.600 0.003 0.000 2.321 101 M HA 0.766 5.246 4.480 0.001 0.000 0.315 101 M C -0.649 175.655 176.300 0.007 0.000 1.052 101 M CA -0.489 54.819 55.300 0.013 0.000 0.936 101 M CB 2.255 34.866 32.600 0.017 0.000 1.639 101 M HN 1.029 nan 8.290 nan 0.000 0.433 102 A N 2.897 125.723 122.820 0.009 0.000 2.594 102 A HA 0.787 5.107 4.320 0.001 0.000 0.296 102 A C -0.775 176.814 177.584 0.009 0.000 1.061 102 A CA -0.788 51.252 52.037 0.006 0.000 0.689 102 A CB 1.273 20.274 19.000 0.001 0.000 1.280 102 A HN 0.904 nan 8.150 nan 0.000 0.406 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.493 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667