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 3kfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFSS TEKNccVRQL YIDFRKDLGW KWIHEPKGYH ANFcLGPcPY DATA SEQUENCE IWSLDTQYSK VLALYNQHNP GASAAPCcVP QALEPLPIVY YVGRKPKVEQ DATA SEQUENCE LSNMIVRScK cS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.450 177.584 -0.223 0.000 1.274 1 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 1 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 2 L N 0.963 122.030 121.223 -0.261 0.000 3.608 2 L HA -0.225 4.115 4.340 0.001 0.000 0.422 2 L C 0.196 177.032 176.870 -0.056 0.000 1.260 2 L CA 1.240 55.990 54.840 -0.150 0.000 0.889 2 L CB -1.566 40.362 42.059 -0.218 0.000 1.821 2 L HN 1.032 nan 8.230 nan 0.000 0.884 3 D N -2.767 117.611 120.400 -0.038 0.000 2.487 3 D HA 0.421 5.061 4.640 0.001 0.000 0.262 3 D C 1.448 177.668 176.300 -0.134 0.000 1.130 3 D CA -0.011 53.942 54.000 -0.079 0.000 1.038 3 D CB 0.389 41.141 40.800 -0.079 0.000 1.142 3 D HN 0.134 nan 8.370 nan 0.000 0.575 4 T N -2.613 111.744 114.554 -0.329 0.000 2.833 4 T HA -0.190 4.160 4.350 0.001 0.000 0.269 4 T C 1.232 175.705 174.700 -0.379 0.000 1.054 4 T CA 0.912 62.560 62.100 -0.753 0.000 1.135 4 T CB -0.574 67.666 68.868 -1.046 0.000 0.869 4 T HN 0.317 nan 8.240 nan 0.000 0.466 5 N N 0.597 119.203 118.700 -0.156 0.000 2.149 5 N HA -0.119 4.621 4.740 0.001 0.000 0.188 5 N C 1.545 177.086 175.510 0.052 0.000 1.019 5 N CA 1.792 54.824 53.050 -0.029 0.000 0.857 5 N CB -0.394 38.092 38.487 -0.002 0.000 0.997 5 N HN 0.677 nan 8.380 nan 0.000 0.426 6 Y N 1.063 121.337 120.300 -0.044 0.000 2.239 6 Y HA 0.026 4.576 4.550 0.001 0.000 0.293 6 Y C 2.562 178.499 175.900 0.062 0.000 1.126 6 Y CA 0.841 58.948 58.100 0.012 0.000 1.128 6 Y CB -0.582 37.882 38.460 0.006 0.000 1.066 6 Y HN -0.021 nan 8.280 nan 0.000 0.516 7 c N 0.607 119.272 118.600 0.110 0.000 2.413 7 c HA -0.161 4.410 4.570 0.001 0.000 0.276 7 c C 2.508 176.719 174.090 0.202 0.000 1.248 7 c CA 0.846 57.242 56.329 0.110 0.000 1.742 7 c CB -1.764 40.880 42.510 0.223 0.000 2.017 7 c HN 0.567 nan 8.230 nan 0.000 0.481 8 F N 2.194 122.109 119.950 -0.059 0.000 2.325 8 F HA -0.043 4.484 4.527 0.000 0.000 0.299 8 F C 2.664 178.411 175.800 -0.088 0.000 1.090 8 F CA 1.341 59.306 58.000 -0.059 0.000 1.392 8 F CB -1.183 37.799 39.000 -0.030 0.000 1.053 8 F HN 0.349 nan 8.300 nan 0.000 0.521 9 S N -1.224 114.515 115.700 0.065 0.000 2.439 9 S HA 0.043 4.514 4.470 0.001 0.000 0.224 9 S C 1.057 175.592 174.600 -0.110 0.000 1.029 9 S CA 0.327 58.515 58.200 -0.021 0.000 0.946 9 S CB -0.556 62.632 63.200 -0.020 0.000 0.797 9 S HN 0.235 nan 8.310 nan 0.000 0.504 10 S N 0.286 115.837 115.700 -0.248 0.000 2.776 10 S HA 0.710 5.180 4.470 0.001 0.000 0.306 10 S C -0.419 174.066 174.600 -0.190 0.000 1.114 10 S CA -0.379 57.652 58.200 -0.282 0.000 0.973 10 S CB 1.326 64.196 63.200 -0.550 0.000 1.250 10 S HN 0.318 nan 8.310 nan 0.000 0.549 11 T N 0.063 114.534 114.554 -0.138 0.000 3.011 11 T HA 0.615 4.965 4.350 0.001 0.000 0.303 11 T C -1.536 173.136 174.700 -0.046 0.000 0.997 11 T CA -0.393 61.663 62.100 -0.073 0.000 1.007 11 T CB 0.552 69.387 68.868 -0.055 0.000 1.017 11 T HN 0.995 nan 8.240 nan 0.000 0.443 12 E N 3.099 123.285 120.200 -0.024 0.000 2.409 12 E HA 0.415 4.765 4.350 0.001 0.000 0.280 12 E C -0.435 176.143 176.600 -0.037 0.000 1.079 12 E CA -1.031 55.349 56.400 -0.034 0.000 0.840 12 E CB 0.940 30.623 29.700 -0.027 0.000 1.309 12 E HN 0.355 nan 8.360 nan 0.000 0.447 13 K N 0.082 120.432 120.400 -0.083 0.000 2.314 13 K HA 0.140 4.460 4.320 0.001 0.000 0.198 13 K C 0.210 176.758 176.600 -0.087 0.000 1.045 13 K CA -0.023 56.220 56.287 -0.073 0.000 0.988 13 K CB -0.043 32.411 32.500 -0.077 0.000 0.783 13 K HN 0.317 nan 8.250 nan 0.000 0.484 14 N N 1.158 119.747 118.700 -0.186 0.000 2.371 14 N HA -0.054 4.686 4.740 0.001 0.000 0.243 14 N C -0.186 175.394 175.510 0.116 0.000 1.287 14 N CA -0.282 52.631 53.050 -0.229 0.000 0.911 14 N CB 0.452 38.343 38.487 -0.994 0.000 1.142 14 N HN 0.092 nan 8.380 nan 0.000 0.451 15 c N 1.244 120.015 118.600 0.284 0.000 2.298 15 c HA 0.106 4.676 4.570 0.001 0.000 0.395 15 c C 0.690 174.992 174.090 0.353 0.000 1.526 15 c CA -0.258 56.253 56.329 0.304 0.000 1.458 15 c CB -1.991 40.700 42.510 0.301 0.000 2.506 15 c HN 0.610 nan 8.230 nan 0.000 0.604 16 c N 5.218 123.921 118.600 0.172 0.000 3.312 16 c HA 0.533 5.103 4.570 0.001 0.000 0.332 16 c C -0.348 173.769 174.090 0.045 0.000 1.340 16 c CA -0.516 55.912 56.329 0.165 0.000 1.265 16 c CB 1.171 43.831 42.510 0.249 0.000 1.563 16 c HN 1.036 nan 8.230 nan 0.000 0.471 17 V N 5.838 125.790 119.914 0.063 0.000 2.508 17 V HA 0.513 4.633 4.120 0.001 0.000 0.281 17 V C -0.091 176.095 176.094 0.153 0.000 1.041 17 V CA 0.374 62.698 62.300 0.040 0.000 1.016 17 V CB 0.324 32.155 31.823 0.012 0.000 0.984 17 V HN 0.795 nan 8.190 nan 0.000 0.478 18 R N 4.281 124.748 120.500 -0.055 0.000 2.782 18 R HA 0.500 4.840 4.340 0.001 0.000 0.258 18 R C -0.591 175.831 176.300 0.203 0.000 1.055 18 R CA -0.941 55.137 56.100 -0.037 0.000 1.065 18 R CB 0.789 30.831 30.300 -0.429 0.000 1.172 18 R HN 0.746 nan 8.270 nan 0.000 0.510 19 Q N 0.585 120.474 119.800 0.147 0.000 2.327 19 Q HA 0.426 4.766 4.340 0.001 0.000 0.254 19 Q C -1.162 175.035 176.000 0.329 0.000 0.952 19 Q CA -0.115 55.780 55.803 0.152 0.000 0.884 19 Q CB 0.639 29.347 28.738 -0.049 0.000 1.224 19 Q HN 0.340 nan 8.270 nan 0.000 0.422 20 L N 3.998 125.370 121.223 0.249 0.000 2.845 20 L HA 0.298 4.638 4.340 0.001 0.000 0.253 20 L C -2.172 174.676 176.870 -0.038 0.000 0.959 20 L CA -0.390 54.494 54.840 0.074 0.000 1.001 20 L CB 0.732 42.766 42.059 -0.042 0.000 1.374 20 L HN 0.693 nan 8.230 nan 0.000 0.469 21 Y N 5.215 125.403 120.300 -0.187 0.000 2.326 21 Y HA 0.736 5.287 4.550 0.001 0.000 0.333 21 Y C -0.456 175.187 175.900 -0.428 0.000 1.240 21 Y CA -0.060 57.797 58.100 -0.406 0.000 1.365 21 Y CB 0.900 39.103 38.460 -0.428 0.000 1.289 21 Y HN 0.521 nan 8.280 nan 0.000 0.548 22 I N 5.535 125.274 120.570 -1.384 0.000 2.512 22 I HA 0.149 4.319 4.170 0.001 0.000 0.287 22 I C -1.295 174.119 176.117 -1.172 0.000 1.069 22 I CA -0.816 59.876 61.300 -1.013 0.000 1.056 22 I CB 1.672 39.158 38.000 -0.856 0.000 1.229 22 I HN 0.584 nan 8.210 nan 0.000 0.429 23 D N 5.574 125.616 120.400 -0.597 0.000 2.280 23 D HA 0.186 4.827 4.640 0.001 0.000 0.243 23 D C 0.684 176.808 176.300 -0.294 0.000 1.129 23 D CA -0.199 53.585 54.000 -0.360 0.000 0.848 23 D CB 1.106 41.882 40.800 -0.040 0.000 1.107 23 D HN 0.251 nan 8.370 nan 0.000 0.471 24 F N 2.969 122.855 119.950 -0.107 0.000 2.095 24 F HA -0.101 4.426 4.527 0.000 0.000 0.298 24 F C 2.669 178.416 175.800 -0.089 0.000 1.104 24 F CA 0.932 58.867 58.000 -0.108 0.000 1.232 24 F CB -0.387 38.593 39.000 -0.034 0.000 0.987 24 F HN 0.397 nan 8.300 nan 0.000 0.475 25 R N 0.329 120.919 120.500 0.149 0.000 2.075 25 R HA -0.147 4.194 4.340 0.001 0.000 0.232 25 R C 2.358 178.682 176.300 0.040 0.000 1.126 25 R CA 1.509 57.670 56.100 0.102 0.000 0.963 25 R CB -0.162 30.191 30.300 0.088 0.000 0.858 25 R HN 0.236 nan 8.270 nan 0.000 0.435 26 K N -0.409 119.992 120.400 0.003 0.000 2.166 26 K HA -0.070 4.251 4.320 0.001 0.000 0.201 26 K C 0.629 177.195 176.600 -0.056 0.000 1.052 26 K CA 1.474 57.749 56.287 -0.020 0.000 0.969 26 K CB 0.339 32.828 32.500 -0.019 0.000 0.761 26 K HN 0.060 nan 8.250 nan 0.000 0.459 27 D N 0.398 120.736 120.400 -0.103 0.000 2.323 27 D HA 0.044 4.684 4.640 0.001 0.000 0.218 27 D C 1.873 178.061 176.300 -0.186 0.000 0.973 27 D CA 0.583 54.496 54.000 -0.145 0.000 0.890 27 D CB 0.379 41.063 40.800 -0.194 0.000 1.011 27 D HN 0.190 nan 8.370 nan 0.000 0.499 28 L N -0.553 120.523 121.223 -0.245 0.000 2.515 28 L HA 0.260 4.600 4.340 0.001 0.000 0.223 28 L C 1.642 178.321 176.870 -0.319 0.000 1.079 28 L CA 0.637 55.219 54.840 -0.431 0.000 0.857 28 L CB 0.315 41.866 42.059 -0.847 0.000 1.050 28 L HN 0.149 nan 8.230 nan 0.000 0.476 29 G N -1.105 107.629 108.800 -0.110 0.000 2.225 29 G HA2 -0.240 3.720 3.960 0.001 0.000 0.254 29 G HA3 -0.240 3.720 3.960 0.001 0.000 0.254 29 G C -0.059 174.975 174.900 0.223 0.000 0.988 29 G CA -0.349 44.780 45.100 0.048 0.000 0.625 29 G HN 0.100 nan 8.290 nan 0.000 0.527 30 W N 1.325 122.694 121.300 0.116 0.000 2.193 30 W HA 0.545 5.205 4.660 0.000 0.000 0.338 30 W C 1.224 177.752 176.519 0.016 0.000 1.310 30 W CA 0.249 57.652 57.345 0.097 0.000 1.243 30 W CB 0.238 29.653 29.460 -0.075 0.000 1.165 30 W HN 0.198 nan 8.180 nan 0.000 0.566 31 K N 2.589 123.169 120.400 0.300 0.000 2.438 31 K HA 0.030 4.350 4.320 0.001 0.000 0.206 31 K C 1.448 178.142 176.600 0.158 0.000 1.081 31 K CA -0.035 56.360 56.287 0.180 0.000 1.053 31 K CB 0.345 32.958 32.500 0.187 0.000 0.908 31 K HN 0.574 nan 8.250 nan 0.000 0.556 32 W N 1.237 122.566 121.300 0.049 0.000 2.640 32 W HA 0.273 4.933 4.660 0.001 0.000 0.268 32 W C 0.354 176.899 176.519 0.044 0.000 1.263 32 W CA -0.131 57.221 57.345 0.011 0.000 1.344 32 W CB -0.498 28.888 29.460 -0.124 0.000 1.093 32 W HN -0.234 nan 8.180 nan 0.000 0.603 33 I N 2.436 122.586 120.570 -0.700 0.000 2.517 33 I HA -0.075 4.095 4.170 0.001 0.000 0.285 33 I C 2.064 178.124 176.117 -0.095 0.000 1.106 33 I CA 0.192 61.137 61.300 -0.591 0.000 1.402 33 I CB 0.662 37.987 38.000 -1.125 0.000 1.399 33 I HN 0.040 nan 8.210 nan 0.000 0.535 34 H N 5.990 125.063 119.070 0.004 0.000 2.415 34 H HA 0.206 4.763 4.556 0.000 0.000 0.297 34 H C -0.024 175.350 175.328 0.076 0.000 1.048 34 H CA 0.936 57.047 56.048 0.104 0.000 1.365 34 H CB 0.901 30.790 29.762 0.210 0.000 1.421 34 H HN 0.534 nan 8.280 nan 0.000 0.533 35 E N 0.536 120.796 120.200 0.101 0.000 2.321 35 E HA 0.312 4.663 4.350 0.001 0.000 0.278 35 E C -2.715 173.939 176.600 0.090 0.000 0.902 35 E CA -2.007 54.443 56.400 0.082 0.000 0.758 35 E CB 2.993 32.766 29.700 0.123 0.000 1.213 35 E HN 0.221 nan 8.360 nan 0.000 0.426 36 P HA 0.214 nan 4.420 nan 0.000 0.281 36 P C 0.547 177.990 177.300 0.239 0.000 1.281 36 P CA -0.503 62.701 63.100 0.172 0.000 0.811 36 P CB 0.846 32.657 31.700 0.185 0.000 1.154 37 K N -0.317 120.177 120.400 0.157 0.000 2.504 37 K HA 0.211 4.531 4.320 0.001 0.000 0.195 37 K C 0.868 177.540 176.600 0.120 0.000 1.036 37 K CA 0.523 56.907 56.287 0.161 0.000 0.984 37 K CB -0.742 31.809 32.500 0.085 0.000 0.788 37 K HN 0.629 nan 8.250 nan 0.000 0.488 38 G N 0.422 109.230 108.800 0.014 0.000 2.349 38 G HA2 0.419 4.379 3.960 0.001 0.000 0.294 38 G HA3 0.419 4.379 3.960 0.001 0.000 0.294 38 G C -2.054 172.678 174.900 -0.280 0.000 1.380 38 G CA -0.714 44.109 45.100 -0.461 0.000 0.811 38 G HN 0.207 nan 8.290 nan 0.000 0.519 39 Y N -1.713 118.052 120.300 -0.891 0.000 2.713 39 Y HA 0.759 5.310 4.550 0.000 0.000 0.335 39 Y C -1.399 174.171 175.900 -0.549 0.000 1.222 39 Y CA -1.657 56.170 58.100 -0.454 0.000 1.061 39 Y CB 0.578 38.925 38.460 -0.189 0.000 1.314 39 Y HN 0.670 nan 8.280 nan 0.000 0.453 40 H N 1.245 120.193 119.070 -0.204 0.000 2.652 40 H HA 0.694 5.250 4.556 0.001 0.000 0.298 40 H C 0.195 175.363 175.328 -0.266 0.000 1.076 40 H CA 0.366 56.293 56.048 -0.201 0.000 1.360 40 H CB 1.892 31.697 29.762 0.072 0.000 1.421 40 H HN 0.880 nan 8.280 nan 0.000 0.464 41 A N 3.367 125.986 122.820 -0.335 0.000 2.055 41 A HA 0.123 4.444 4.320 0.001 0.000 0.205 41 A C 0.458 178.100 177.584 0.097 0.000 1.235 41 A CA -0.048 51.892 52.037 -0.162 0.000 0.822 41 A CB 0.151 18.920 19.000 -0.386 0.000 0.903 41 A HN 0.832 nan 8.150 nan 0.000 0.473 42 N N -1.896 116.900 118.700 0.160 0.000 6.841 42 N HA -0.119 4.621 4.740 0.001 0.000 0.420 42 N C -0.414 175.356 175.510 0.433 0.000 0.944 42 N CA 1.721 54.972 53.050 0.335 0.000 1.444 42 N CB -1.046 37.637 38.487 0.326 0.000 0.807 42 N HN 1.194 nan 8.380 nan 0.000 0.332 43 F N -3.453 116.552 119.950 0.092 0.000 2.799 43 F HA 0.589 5.116 4.527 0.001 0.000 0.316 43 F C -1.296 174.555 175.800 0.085 0.000 1.155 43 F CA -1.486 56.555 58.000 0.068 0.000 0.916 43 F CB 0.492 39.515 39.000 0.039 0.000 1.294 43 F HN 0.625 nan 8.300 nan 0.000 0.447 44 c N 2.648 121.206 118.600 -0.069 0.000 2.330 44 c HA 0.890 5.460 4.570 0.001 0.000 0.344 44 c C -0.493 173.472 174.090 -0.208 0.000 1.273 44 c CA -0.403 55.837 56.329 -0.148 0.000 1.879 44 c CB 0.192 42.699 42.510 -0.004 0.000 2.376 44 c HN 0.813 nan 8.230 nan 0.000 0.534 45 L N 2.751 123.827 121.223 -0.244 0.000 2.545 45 L HA 0.906 5.246 4.340 0.001 0.000 0.258 45 L C -0.337 176.504 176.870 -0.049 0.000 0.942 45 L CA 0.814 55.567 54.840 -0.145 0.000 0.855 45 L CB 1.764 43.664 42.059 -0.266 0.000 1.374 45 L HN 1.133 nan 8.230 nan 0.000 0.411 46 G N 3.221 112.028 108.800 0.012 0.000 2.535 46 G HA2 0.185 4.146 3.960 0.001 0.000 0.662 46 G HA3 0.185 4.146 3.960 0.001 0.000 0.662 46 G C -3.294 171.642 174.900 0.061 0.000 1.417 46 G CA -0.556 44.564 45.100 0.033 0.000 0.866 46 G HN 0.566 nan 8.290 nan 0.000 0.647 47 P HA 0.313 nan 4.420 nan 0.000 0.270 47 P C 0.158 177.518 177.300 0.100 0.000 1.227 47 P CA -0.223 62.907 63.100 0.050 0.000 0.788 47 P CB 0.775 32.482 31.700 0.011 0.000 0.926 48 c N 2.308 120.980 118.600 0.121 0.000 2.787 48 c HA 0.285 4.855 4.570 0.001 0.000 0.265 48 c C -1.785 172.408 174.090 0.170 0.000 1.190 48 c CA -1.311 55.137 56.329 0.198 0.000 1.616 48 c CB -0.348 42.259 42.510 0.163 0.000 1.732 48 c HN 0.521 nan 8.230 nan 0.000 0.433 49 P HA -0.077 nan 4.420 nan 0.000 0.270 49 P C -0.435 176.993 177.300 0.213 0.000 1.227 49 P CA -0.012 63.166 63.100 0.131 0.000 0.788 49 P CB 0.639 32.361 31.700 0.036 0.000 0.926 50 Y N 2.308 122.658 120.300 0.083 0.000 2.712 50 Y HA -0.011 4.540 4.550 0.001 0.000 0.333 50 Y C 1.492 177.460 175.900 0.113 0.000 1.225 50 Y CA 0.206 58.354 58.100 0.080 0.000 1.499 50 Y CB -0.426 38.068 38.460 0.057 0.000 1.288 50 Y HN 0.364 nan 8.280 nan 0.000 0.575 51 I N 5.334 125.561 120.570 -0.571 0.000 5.830 51 I HA -0.327 3.843 4.170 0.001 0.000 0.126 51 I C -0.743 175.330 176.117 -0.074 0.000 1.817 51 I CA 0.610 61.608 61.300 -0.503 0.000 2.044 51 I CB -0.999 36.582 38.000 -0.698 0.000 3.396 51 I HN 0.771 nan 8.210 nan 0.000 0.171 52 W N 2.071 123.273 121.300 -0.163 0.000 2.296 52 W HA 0.506 5.166 4.660 0.000 0.000 0.333 52 W C 0.807 177.273 176.519 -0.087 0.000 0.931 52 W CA -0.079 57.205 57.345 -0.101 0.000 1.538 52 W CB 0.576 30.004 29.460 -0.053 0.000 1.417 52 W HN 0.218 nan 8.180 nan 0.000 0.380 53 S N 3.593 118.976 115.700 -0.527 0.000 3.524 53 S HA -0.240 4.230 4.470 0.001 0.000 0.377 53 S C -0.135 174.312 174.600 -0.256 0.000 0.949 53 S CA 0.554 58.458 58.200 -0.493 0.000 1.264 53 S CB -1.805 60.949 63.200 -0.742 0.000 0.918 53 S HN 0.491 nan 8.310 nan 0.000 0.517 54 L N 1.519 122.647 121.223 -0.158 0.000 2.283 54 L HA 0.231 4.571 4.340 0.001 0.000 0.287 54 L C 1.594 178.426 176.870 -0.063 0.000 1.073 54 L CA -0.637 54.158 54.840 -0.075 0.000 0.822 54 L CB 0.656 42.692 42.059 -0.039 0.000 1.186 54 L HN 0.200 nan 8.230 nan 0.000 0.436 55 D N 2.090 122.465 120.400 -0.041 0.000 2.242 55 D HA -0.158 4.482 4.640 0.001 0.000 0.193 55 D C 1.036 177.331 176.300 -0.008 0.000 1.005 55 D CA 2.014 55.998 54.000 -0.027 0.000 0.856 55 D CB 0.308 41.108 40.800 0.000 0.000 1.001 55 D HN 0.669 nan 8.370 nan 0.000 0.452 56 T N -3.404 111.167 114.554 0.028 0.000 2.844 56 T HA 0.324 4.674 4.350 0.001 0.000 0.274 56 T C 1.056 175.791 174.700 0.057 0.000 0.991 56 T CA -0.630 61.496 62.100 0.044 0.000 0.983 56 T CB 1.010 69.920 68.868 0.071 0.000 1.310 56 T HN 0.031 nan 8.240 nan 0.000 0.596 57 Q N -0.884 118.958 119.800 0.070 0.000 2.050 57 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 57 Q C 1.902 177.960 176.000 0.096 0.000 0.980 57 Q CA 1.585 57.433 55.803 0.074 0.000 0.840 57 Q CB -0.429 28.351 28.738 0.070 0.000 0.898 57 Q HN 0.776 nan 8.270 nan 0.000 0.424 58 Y N 1.178 121.487 120.300 0.014 0.000 2.315 58 Y HA -0.240 4.310 4.550 0.001 0.000 0.288 58 Y C 2.173 178.086 175.900 0.023 0.000 1.154 58 Y CA 1.578 59.684 58.100 0.010 0.000 1.229 58 Y CB -0.104 38.355 38.460 -0.002 0.000 0.980 58 Y HN 0.009 nan 8.280 nan 0.000 0.540 59 S N 0.339 116.029 115.700 -0.017 0.000 2.383 59 S HA -0.164 4.306 4.470 0.001 0.000 0.227 59 S C 1.806 176.369 174.600 -0.061 0.000 1.026 59 S CA 1.574 59.733 58.200 -0.069 0.000 0.981 59 S CB -0.175 63.037 63.200 0.020 0.000 0.818 59 S HN 0.522 nan 8.310 nan 0.000 0.472 60 K N 0.939 121.344 120.400 0.009 0.000 2.044 60 K HA 0.071 4.391 4.320 0.001 0.000 0.204 60 K C 2.092 178.728 176.600 0.059 0.000 1.049 60 K CA 0.935 57.298 56.287 0.128 0.000 0.945 60 K CB -0.592 32.020 32.500 0.187 0.000 0.724 60 K HN 0.178 nan 8.250 nan 0.000 0.440 61 V N 2.153 122.045 119.914 -0.036 0.000 2.392 61 V HA -0.231 3.889 4.120 0.001 0.000 0.249 61 V C 2.255 178.263 176.094 -0.142 0.000 1.059 61 V CA 1.400 63.651 62.300 -0.083 0.000 1.051 61 V CB -0.433 31.353 31.823 -0.061 0.000 0.658 61 V HN 0.211 nan 8.190 nan 0.000 0.455 62 L N 0.436 121.482 121.223 -0.295 0.000 2.109 62 L HA 0.064 4.404 4.340 0.001 0.000 0.207 62 L C 2.402 179.233 176.870 -0.066 0.000 1.086 62 L CA 2.112 56.773 54.840 -0.299 0.000 0.760 62 L CB -1.009 40.703 42.059 -0.578 0.000 0.910 62 L HN 0.221 nan 8.230 nan 0.000 0.437 63 A N -0.573 122.237 122.820 -0.017 0.000 1.873 63 A HA -0.137 4.183 4.320 0.001 0.000 0.215 63 A C 2.253 179.853 177.584 0.027 0.000 1.186 63 A CA 1.708 53.794 52.037 0.082 0.000 0.616 63 A CB -0.813 18.317 19.000 0.216 0.000 0.823 63 A HN 0.428 nan 8.150 nan 0.000 0.442 64 L N -1.867 119.295 121.223 -0.100 0.000 1.990 64 L HA -0.272 4.068 4.340 0.001 0.000 0.213 64 L C 2.611 179.337 176.870 -0.241 0.000 1.072 64 L CA 2.284 56.928 54.840 -0.326 0.000 0.755 64 L CB -0.830 40.972 42.059 -0.429 0.000 0.889 64 L HN 0.624 nan 8.230 nan 0.000 0.432 65 Y N 1.306 121.464 120.300 -0.238 0.000 2.053 65 Y HA -0.394 4.156 4.550 0.001 0.000 0.277 65 Y C 2.545 178.410 175.900 -0.059 0.000 1.159 65 Y CA 2.294 60.300 58.100 -0.157 0.000 1.125 65 Y CB -0.559 37.834 38.460 -0.111 0.000 0.969 65 Y HN 0.241 nan 8.280 nan 0.000 0.492 66 N N 0.069 118.909 118.700 0.233 0.000 2.094 66 N HA -0.295 4.445 4.740 0.001 0.000 0.191 66 N C 2.012 177.542 175.510 0.034 0.000 1.023 66 N CA 1.932 55.069 53.050 0.145 0.000 0.857 66 N CB -0.485 38.091 38.487 0.149 0.000 1.013 66 N HN 0.649 nan 8.380 nan 0.000 0.426 67 Q N -1.119 118.707 119.800 0.044 0.000 2.170 67 Q HA -0.171 4.169 4.340 0.001 0.000 0.203 67 Q C 1.263 177.330 176.000 0.111 0.000 0.976 67 Q CA 1.369 57.219 55.803 0.077 0.000 0.858 67 Q CB -0.079 28.711 28.738 0.087 0.000 0.907 67 Q HN 0.714 nan 8.270 nan 0.000 0.433 68 H N -1.421 117.549 119.070 -0.166 0.000 2.562 68 H HA 0.106 4.663 4.556 0.001 0.000 0.267 68 H C -0.008 175.180 175.328 -0.235 0.000 0.959 68 H CA 0.075 56.007 56.048 -0.193 0.000 1.204 68 H CB 0.581 30.213 29.762 -0.216 0.000 1.430 68 H HN 0.161 nan 8.280 nan 0.000 0.545 69 N N 1.260 119.856 118.700 -0.174 0.000 2.813 69 N HA 0.169 4.910 4.740 0.001 0.000 0.282 69 N C -2.837 172.629 175.510 -0.073 0.000 1.748 69 N CA -1.443 51.490 53.050 -0.194 0.000 0.860 69 N CB 1.074 39.312 38.487 -0.415 0.000 1.204 69 N HN 0.073 nan 8.380 nan 0.000 0.490 70 P HA 0.061 nan 4.420 nan 0.000 0.260 70 P C 0.645 177.951 177.300 0.010 0.000 1.172 70 P CA 0.769 63.866 63.100 -0.006 0.000 0.760 70 P CB 0.378 32.069 31.700 -0.014 0.000 0.773 71 G N 3.309 112.127 108.800 0.030 0.000 2.392 71 G HA2 -0.048 3.912 3.960 0.001 0.000 0.290 71 G HA3 -0.048 3.912 3.960 0.001 0.000 0.290 71 G C 0.593 175.526 174.900 0.055 0.000 1.032 71 G CA -0.025 45.098 45.100 0.039 0.000 1.269 71 G HN 0.717 nan 8.290 nan 0.000 0.511 72 A N 1.411 124.286 122.820 0.090 0.000 2.503 72 A HA 0.686 5.006 4.320 0.001 0.000 0.263 72 A C 1.825 179.484 177.584 0.126 0.000 1.258 72 A CA 1.045 53.166 52.037 0.139 0.000 0.936 72 A CB -0.224 18.938 19.000 0.270 0.000 1.070 72 A HN 2.453 nan 8.150 nan 0.000 0.522 73 S N -2.361 113.391 115.700 0.087 0.000 3.477 73 S HA -0.066 4.404 4.470 0.001 0.000 0.357 73 S C 0.178 174.816 174.600 0.064 0.000 1.083 73 S CA 1.043 59.283 58.200 0.067 0.000 1.042 73 S CB -2.406 60.827 63.200 0.055 0.000 0.911 73 S HN 2.284 nan 8.310 nan 0.000 0.490 74 A N -0.550 122.316 122.820 0.077 0.000 2.604 74 A HA 0.895 5.215 4.320 0.001 0.000 0.285 74 A C -0.043 177.570 177.584 0.049 0.000 1.095 74 A CA 0.154 52.217 52.037 0.043 0.000 0.842 74 A CB 0.749 19.738 19.000 -0.017 0.000 1.385 74 A HN 2.182 nan 8.150 nan 0.000 0.404 75 A N 2.581 125.424 122.820 0.038 0.000 2.586 75 A HA 0.960 5.280 4.320 0.001 0.000 0.290 75 A C -3.298 174.305 177.584 0.031 0.000 1.086 75 A CA -1.216 50.842 52.037 0.034 0.000 0.665 75 A CB 0.491 19.529 19.000 0.063 0.000 1.279 75 A HN 0.491 nan 8.150 nan 0.000 0.423 76 P HA 0.400 nan 4.420 nan 0.000 0.271 76 P C -0.568 176.771 177.300 0.065 0.000 1.216 76 P CA -0.142 62.985 63.100 0.045 0.000 0.776 76 P CB 0.515 32.241 31.700 0.043 0.000 0.881 77 C N 3.659 123.000 119.300 0.069 0.000 2.376 77 C HA 0.390 4.851 4.460 0.001 0.000 0.335 77 C C 0.616 175.646 174.990 0.067 0.000 1.229 77 C CA -0.620 58.439 59.018 0.069 0.000 1.867 77 C CB 0.086 27.867 27.740 0.068 0.000 2.319 77 C HN 0.765 nan 8.230 nan 0.000 0.515 78 c N 7.744 126.386 118.600 0.070 0.000 2.459 78 c HA 0.561 5.131 4.570 0.001 0.000 0.358 78 c C 0.323 174.446 174.090 0.054 0.000 1.162 78 c CA -0.081 56.286 56.329 0.063 0.000 1.559 78 c CB -2.438 40.110 42.510 0.065 0.000 2.132 78 c HN 0.795 nan 8.230 nan 0.000 0.536 79 V N 4.868 124.810 119.914 0.047 0.000 3.019 79 V HA 0.801 4.921 4.120 0.001 0.000 0.317 79 V C -2.432 173.685 176.094 0.038 0.000 1.094 79 V CA -2.342 59.988 62.300 0.051 0.000 1.000 79 V CB 1.589 33.443 31.823 0.052 0.000 1.060 79 V HN 0.581 nan 8.190 nan 0.000 0.443 80 P HA 0.143 nan 4.420 nan 0.000 0.271 80 P C -0.521 176.794 177.300 0.024 0.000 1.233 80 P CA 0.293 63.417 63.100 0.041 0.000 0.789 80 P CB 1.320 33.058 31.700 0.063 0.000 0.951 81 Q N 0.182 119.990 119.800 0.013 0.000 2.536 81 Q HA 0.236 4.577 4.340 0.001 0.000 0.212 81 Q C -0.309 175.693 176.000 0.004 0.000 0.743 81 Q CA -0.025 55.778 55.803 0.001 0.000 0.929 81 Q CB 0.616 29.341 28.738 -0.022 0.000 1.313 81 Q HN 0.489 nan 8.270 nan 0.000 0.524 82 A N 2.151 124.972 122.820 0.002 0.000 2.273 82 A HA 0.651 4.971 4.320 0.001 0.000 0.315 82 A C -1.121 176.477 177.584 0.024 0.000 1.256 82 A CA -0.536 51.505 52.037 0.007 0.000 0.851 82 A CB 0.495 19.490 19.000 -0.008 0.000 1.172 82 A HN 0.359 nan 8.150 nan 0.000 0.508 83 L N 2.262 123.507 121.223 0.037 0.000 2.334 83 L HA 0.539 4.880 4.340 0.001 0.000 0.276 83 L C 0.246 177.149 176.870 0.056 0.000 1.014 83 L CA -0.399 54.475 54.840 0.058 0.000 0.815 83 L CB 1.944 44.044 42.059 0.069 0.000 1.268 83 L HN 0.753 nan 8.230 nan 0.000 0.428 84 E N 3.146 123.389 120.200 0.072 0.000 2.264 84 E HA 0.490 4.840 4.350 0.001 0.000 0.260 84 E C -2.410 174.236 176.600 0.076 0.000 0.961 84 E CA -1.796 54.644 56.400 0.067 0.000 0.834 84 E CB 2.157 31.897 29.700 0.067 0.000 1.230 84 E HN 0.318 nan 8.360 nan 0.000 0.412 85 P HA 0.237 nan 4.420 nan 0.000 0.302 85 P C -1.045 176.282 177.300 0.046 0.000 1.307 85 P CA -0.388 62.742 63.100 0.050 0.000 0.754 85 P CB 0.906 32.630 31.700 0.040 0.000 1.298 86 L N 0.048 121.281 121.223 0.015 0.000 2.611 86 L HA 0.412 4.752 4.340 0.001 0.000 0.263 86 L C -2.796 174.072 176.870 -0.003 0.000 0.969 86 L CA -2.187 52.644 54.840 -0.015 0.000 0.894 86 L CB 1.661 43.627 42.059 -0.155 0.000 1.229 86 L HN 0.128 nan 8.230 nan 0.000 0.416 87 P HA 0.189 nan 4.420 nan 0.000 0.261 87 P C -0.587 176.733 177.300 0.033 0.000 1.203 87 P CA 0.371 63.491 63.100 0.033 0.000 0.767 87 P CB 0.298 32.024 31.700 0.043 0.000 0.785 88 I N 0.767 121.356 120.570 0.032 0.000 3.206 88 I HA 0.763 4.933 4.170 0.001 0.000 0.313 88 I C -1.068 175.086 176.117 0.062 0.000 1.103 88 I CA -1.513 59.805 61.300 0.029 0.000 0.985 88 I CB 2.525 40.503 38.000 -0.037 0.000 1.240 88 I HN -0.050 nan 8.210 nan 0.000 0.464 89 V N 2.841 122.796 119.914 0.068 0.000 2.567 89 V HA 0.445 4.565 4.120 0.001 0.000 0.298 89 V C -1.315 174.832 176.094 0.089 0.000 1.047 89 V CA -0.392 61.924 62.300 0.027 0.000 0.880 89 V CB 1.220 33.032 31.823 -0.019 0.000 1.009 89 V HN 0.796 nan 8.190 nan 0.000 0.429 90 Y N 2.898 123.146 120.300 -0.086 0.000 2.545 90 Y HA 0.837 5.388 4.550 0.001 0.000 0.348 90 Y C -1.556 174.277 175.900 -0.113 0.000 1.002 90 Y CA -1.995 56.108 58.100 0.005 0.000 1.039 90 Y CB 1.387 39.983 38.460 0.226 0.000 1.271 90 Y HN 0.488 nan 8.280 nan 0.000 0.467 91 Y N 1.681 122.013 120.300 0.052 0.000 2.326 91 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 91 Y C -0.409 175.476 175.900 -0.026 0.000 1.023 91 Y CA -0.838 57.213 58.100 -0.081 0.000 1.143 91 Y CB 1.794 40.219 38.460 -0.058 0.000 1.183 91 Y HN 0.534 nan 8.280 nan 0.000 0.485 92 V N 4.606 124.530 119.914 0.018 0.000 2.239 92 V HA 0.540 4.661 4.120 0.001 0.000 0.267 92 V C 0.660 176.783 176.094 0.049 0.000 1.056 92 V CA 0.268 62.591 62.300 0.038 0.000 0.830 92 V CB -0.021 31.779 31.823 -0.039 0.000 1.090 92 V HN 1.157 nan 8.190 nan 0.000 0.459 93 G N 4.786 113.630 108.800 0.073 0.000 2.972 93 G HA2 -0.256 3.704 3.960 0.001 0.000 0.265 93 G HA3 -0.256 3.704 3.960 0.001 0.000 0.265 93 G C 0.827 175.755 174.900 0.046 0.000 1.506 93 G CA 0.574 45.700 45.100 0.042 0.000 1.016 93 G HN 0.483 nan 8.290 nan 0.000 0.563 94 R N 0.302 120.834 120.500 0.052 0.000 2.342 94 R HA 0.205 4.545 4.340 0.001 0.000 0.204 94 R C 0.361 176.755 176.300 0.157 0.000 0.882 94 R CA 0.122 56.257 56.100 0.058 0.000 1.041 94 R CB 0.442 30.748 30.300 0.011 0.000 1.188 94 R HN 0.310 nan 8.270 nan 0.000 0.598 95 K N 3.132 123.583 120.400 0.085 0.000 2.273 95 K HA 0.188 4.508 4.320 0.001 0.000 0.287 95 K C -2.400 174.152 176.600 -0.080 0.000 1.089 95 K CA -1.699 54.600 56.287 0.019 0.000 0.909 95 K CB 1.101 33.585 32.500 -0.026 0.000 1.123 95 K HN -0.028 nan 8.250 nan 0.000 0.473 96 P HA -0.028 nan 4.420 nan 0.000 0.266 96 P C -0.868 176.149 177.300 -0.472 0.000 1.215 96 P CA 0.115 62.810 63.100 -0.675 0.000 0.763 96 P CB 0.546 31.698 31.700 -0.914 0.000 0.806 97 K N 2.597 122.642 120.400 -0.592 0.000 2.312 97 K HA 0.285 4.606 4.320 0.001 0.000 0.287 97 K C -0.367 175.999 176.600 -0.392 0.000 1.062 97 K CA -0.614 55.359 56.287 -0.523 0.000 0.934 97 K CB 0.801 32.843 32.500 -0.764 0.000 1.027 97 K HN 0.266 nan 8.250 nan 0.000 0.478 98 V N 5.154 124.948 119.914 -0.200 0.000 2.318 98 V HA 0.176 4.296 4.120 0.001 0.000 0.271 98 V C -0.044 176.038 176.094 -0.020 0.000 1.030 98 V CA -0.414 61.832 62.300 -0.090 0.000 0.844 98 V CB 0.592 32.369 31.823 -0.076 0.000 1.015 98 V HN 0.848 nan 8.190 nan 0.000 0.460 99 E N 3.894 124.125 120.200 0.051 0.000 2.459 99 E HA 0.629 4.980 4.350 0.001 0.000 0.275 99 E C -1.477 175.165 176.600 0.071 0.000 0.987 99 E CA -1.242 55.200 56.400 0.070 0.000 0.828 99 E CB 1.825 31.593 29.700 0.114 0.000 1.428 99 E HN 0.453 nan 8.360 nan 0.000 0.457 100 Q N 0.696 120.527 119.800 0.053 0.000 2.282 100 Q HA 0.414 4.755 4.340 0.001 0.000 0.260 100 Q C -0.761 175.259 176.000 0.035 0.000 0.964 100 Q CA -0.711 55.115 55.803 0.039 0.000 0.880 100 Q CB 2.237 30.993 28.738 0.030 0.000 1.286 100 Q HN 0.431 nan 8.270 nan 0.000 0.445 101 L N 1.785 123.021 121.223 0.022 0.000 2.260 101 L HA 0.223 4.563 4.340 0.001 0.000 0.289 101 L C 0.450 177.339 176.870 0.032 0.000 1.057 101 L CA -0.212 54.641 54.840 0.022 0.000 0.811 101 L CB 1.364 43.426 42.059 0.006 0.000 1.184 101 L HN 0.558 nan 8.230 nan 0.000 0.429 102 S N 3.355 119.078 115.700 0.038 0.000 2.580 102 S HA 0.135 4.605 4.470 0.001 0.000 0.274 102 S C 0.404 175.042 174.600 0.064 0.000 1.329 102 S CA -0.449 57.777 58.200 0.044 0.000 1.036 102 S CB 0.181 63.401 63.200 0.034 0.000 0.919 102 S HN 0.785 nan 8.310 nan 0.000 0.515 103 N N 1.783 120.523 118.700 0.067 0.000 2.688 103 N HA -0.182 4.558 4.740 0.001 0.000 0.258 103 N C -0.267 175.314 175.510 0.119 0.000 1.016 103 N CA 0.887 53.987 53.050 0.084 0.000 0.747 103 N CB -1.110 37.422 38.487 0.074 0.000 0.895 103 N HN 0.588 nan 8.380 nan 0.000 0.543 104 M N -0.605 119.074 119.600 0.131 0.000 2.538 104 M HA 0.365 4.845 4.480 0.001 0.000 0.259 104 M C 0.147 176.631 176.300 0.306 0.000 1.217 104 M CA 0.771 56.183 55.300 0.187 0.000 1.131 104 M CB 0.738 33.371 32.600 0.055 0.000 1.382 104 M HN 0.275 nan 8.290 nan 0.000 0.520 105 I N -0.642 120.074 120.570 0.244 0.000 2.693 105 I HA 0.435 4.605 4.170 0.001 0.000 0.303 105 I C -0.741 175.472 176.117 0.159 0.000 1.025 105 I CA -1.333 60.120 61.300 0.255 0.000 1.086 105 I CB 2.116 40.268 38.000 0.254 0.000 1.268 105 I HN -0.308 nan 8.210 nan 0.000 0.440 106 V N 5.078 125.076 119.914 0.140 0.000 2.435 106 V HA 0.441 4.561 4.120 0.001 0.000 0.290 106 V C 0.639 176.757 176.094 0.040 0.000 1.030 106 V CA -0.230 62.123 62.300 0.090 0.000 0.881 106 V CB 1.567 33.448 31.823 0.097 0.000 0.983 106 V HN 0.730 nan 8.190 nan 0.000 0.445 107 R N 3.411 123.917 120.500 0.010 0.000 2.087 107 R HA 0.273 4.613 4.340 0.001 0.000 0.216 107 R C 0.750 177.007 176.300 -0.071 0.000 1.114 107 R CA 1.284 57.361 56.100 -0.038 0.000 1.002 107 R CB -0.023 30.262 30.300 -0.024 0.000 0.903 107 R HN 0.914 nan 8.270 nan 0.000 0.445 108 S N -1.620 114.055 115.700 -0.043 0.000 2.618 108 S HA 0.581 5.052 4.470 0.001 0.000 0.277 108 S C -0.313 174.268 174.600 -0.032 0.000 1.138 108 S CA -1.054 57.114 58.200 -0.053 0.000 0.844 108 S CB 2.118 65.280 63.200 -0.064 0.000 1.127 108 S HN 0.159 nan 8.310 nan 0.000 0.474 109 c N 0.583 119.160 118.600 -0.039 0.000 2.710 109 c HA 1.039 5.610 4.570 0.001 0.000 0.367 109 c C -0.931 173.124 174.090 -0.058 0.000 1.315 109 c CA -0.773 55.540 56.329 -0.027 0.000 1.764 109 c CB 1.342 43.847 42.510 -0.008 0.000 2.182 109 c HN 1.209 nan 8.230 nan 0.000 0.491 110 K N -0.901 119.473 120.400 -0.043 0.000 2.598 110 K HA 0.484 4.805 4.320 0.001 0.000 0.271 110 K C -1.797 174.786 176.600 -0.028 0.000 0.947 110 K CA -0.231 56.014 56.287 -0.070 0.000 0.854 110 K CB -0.342 32.117 32.500 -0.068 0.000 1.401 110 K HN 0.576 nan 8.250 nan 0.000 0.415 111 c N 2.652 121.229 118.600 -0.039 0.000 2.394 111 c HA 0.840 5.411 4.570 0.001 0.000 0.362 111 c C 0.010 174.112 174.090 0.021 0.000 1.268 111 c CA 0.471 56.808 56.329 0.015 0.000 1.828 111 c CB -1.156 41.377 42.510 0.039 0.000 2.442 111 c HN 0.864 nan 8.230 nan 0.000 0.549 112 S N 0.000 115.727 115.700 0.045 0.000 2.498 112 S HA 0.000 4.470 4.470 0.001 0.000 0.327 112 S CA 0.000 58.242 58.200 0.070 0.000 1.107 112 S CB 0.000 63.239 63.200 0.065 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517