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 2pww_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKFPDTGLE EKEVAFSIVN HAAKSLGFIH VDQWDYERVX FDYKIVHHEG DATA SEQUENCE TFYLRVPAYA VKGEIPRPST IVQIXTPILG KYYYPHGVEY EGETFPQAVI DATA SEQUENCE DKCNNKLALL AKTIK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.637 174.600 0.062 0.000 1.055 0 S CA 0.000 58.261 58.200 0.102 0.000 1.107 0 S CB 0.000 63.321 63.200 0.201 0.000 0.593 1 L N 3.537 124.688 121.223 -0.121 0.000 2.376 1 L HA 0.690 5.032 4.340 0.003 0.000 0.275 1 L C -0.956 175.818 176.870 -0.161 0.000 0.987 1 L CA -0.196 54.491 54.840 -0.256 0.000 0.828 1 L CB 1.408 43.063 42.059 -0.674 0.000 1.249 1 L HN -0.062 nan 8.230 nan 0.000 0.409 2 K N 4.538 124.848 120.400 -0.151 0.000 2.144 2 K HA 0.357 4.679 4.320 0.003 0.000 0.270 2 K C -1.123 175.345 176.600 -0.221 0.000 1.005 2 K CA -0.016 56.237 56.287 -0.056 0.000 0.932 2 K CB 0.976 33.452 32.500 -0.039 0.000 1.021 2 K HN 0.485 nan 8.250 nan 0.000 0.462 3 F N 3.510 123.423 119.950 -0.061 0.000 2.363 3 F HA 0.207 4.736 4.527 0.002 0.000 0.366 3 F C -1.292 174.493 175.800 -0.026 0.000 1.083 3 F CA -1.624 56.346 58.000 -0.050 0.000 1.176 3 F CB 1.363 40.335 39.000 -0.047 0.000 1.432 3 F HN 0.367 nan 8.300 nan 0.000 0.482 4 P HA 0.029 nan 4.420 nan 0.000 0.255 4 P C -0.050 177.271 177.300 0.035 0.000 1.248 4 P CA 0.605 63.723 63.100 0.030 0.000 0.807 4 P CB 0.413 32.106 31.700 -0.012 0.000 1.150 5 D N -0.342 120.087 120.400 0.048 0.000 2.615 5 D HA 0.025 4.667 4.640 0.003 0.000 0.236 5 D C 1.448 177.778 176.300 0.051 0.000 1.233 5 D CA 0.418 54.440 54.000 0.038 0.000 0.829 5 D CB 0.085 40.898 40.800 0.021 0.000 1.024 5 D HN 0.240 nan 8.370 nan 0.000 0.490 6 T N -3.335 111.256 114.554 0.061 0.000 3.051 6 T HA 0.178 4.530 4.350 0.003 0.000 0.255 6 T C 1.805 176.519 174.700 0.023 0.000 1.085 6 T CA 0.788 62.916 62.100 0.047 0.000 1.109 6 T CB 0.220 69.118 68.868 0.049 0.000 0.921 6 T HN 0.179 nan 8.240 nan 0.000 0.488 7 G N 1.364 110.178 108.800 0.024 0.000 2.166 7 G HA2 -0.273 3.689 3.960 0.003 0.000 0.260 7 G HA3 -0.273 3.689 3.960 0.003 0.000 0.260 7 G C 0.743 175.650 174.900 0.012 0.000 0.986 7 G CA 0.576 45.686 45.100 0.015 0.000 0.683 7 G HN 0.568 nan 8.290 nan 0.000 0.527 8 L N -0.623 120.608 121.223 0.013 0.000 2.201 8 L HA 0.006 4.347 4.340 0.003 0.000 0.212 8 L C 2.564 179.446 176.870 0.020 0.000 1.105 8 L CA 1.844 56.686 54.840 0.004 0.000 0.775 8 L CB -0.184 41.873 42.059 -0.004 0.000 0.913 8 L HN 0.321 nan 8.230 nan 0.000 0.440 9 E N -0.602 119.617 120.200 0.032 0.000 2.371 9 E HA -0.119 4.232 4.350 0.003 0.000 0.194 9 E C 1.921 178.541 176.600 0.033 0.000 1.012 9 E CA 0.290 56.715 56.400 0.042 0.000 0.860 9 E CB 0.026 29.753 29.700 0.044 0.000 0.811 9 E HN 0.356 nan 8.360 nan 0.000 0.502 10 E N 1.329 121.543 120.200 0.023 0.000 2.106 10 E HA -0.103 4.249 4.350 0.003 0.000 0.192 10 E C 0.696 177.307 176.600 0.019 0.000 0.984 10 E CA 0.945 57.355 56.400 0.018 0.000 0.806 10 E CB -0.071 29.637 29.700 0.012 0.000 0.750 10 E HN 0.285 nan 8.360 nan 0.000 0.458 11 K N 1.291 121.702 120.400 0.020 0.000 2.397 11 K HA 0.381 4.703 4.320 0.003 0.000 0.253 11 K C -0.793 175.825 176.600 0.030 0.000 0.932 11 K CA -0.483 55.817 56.287 0.021 0.000 0.795 11 K CB 2.053 34.561 32.500 0.013 0.000 1.159 11 K HN -0.273 nan 8.250 nan 0.000 0.424 12 E N 1.355 121.576 120.200 0.036 0.000 2.413 12 E HA 0.143 4.494 4.350 0.003 0.000 0.263 12 E C -0.656 175.970 176.600 0.043 0.000 1.015 12 E CA -0.264 56.165 56.400 0.049 0.000 0.916 12 E CB 1.496 31.227 29.700 0.052 0.000 0.947 12 E HN 0.392 nan 8.360 nan 0.000 0.440 13 V N 1.510 121.456 119.914 0.053 0.000 3.114 13 V HA 0.629 4.751 4.120 0.003 0.000 0.308 13 V C -1.097 175.037 176.094 0.067 0.000 1.168 13 V CA -0.642 61.682 62.300 0.040 0.000 1.015 13 V CB 1.988 33.820 31.823 0.014 0.000 1.050 13 V HN 0.816 nan 8.190 nan 0.000 0.433 14 A N 3.627 126.481 122.820 0.057 0.000 2.498 14 A HA 0.308 4.630 4.320 0.003 0.000 0.239 14 A C 0.588 178.243 177.584 0.118 0.000 1.068 14 A CA 0.617 52.708 52.037 0.091 0.000 0.766 14 A CB -0.244 18.793 19.000 0.061 0.000 1.003 14 A HN 1.346 nan 8.150 nan 0.000 0.497 15 F N 3.058 123.038 119.950 0.050 0.000 2.095 15 F HA -0.254 4.275 4.527 0.003 0.000 0.298 15 F C 2.597 178.437 175.800 0.066 0.000 1.104 15 F CA 2.759 60.802 58.000 0.071 0.000 1.232 15 F CB -0.363 38.685 39.000 0.081 0.000 0.987 15 F HN 0.623 nan 8.300 nan 0.000 0.475 16 S N 0.504 116.213 115.700 0.014 0.000 2.400 16 S HA -0.255 4.217 4.470 0.003 0.000 0.232 16 S C 2.086 176.591 174.600 -0.158 0.000 1.025 16 S CA 1.713 59.859 58.200 -0.090 0.000 0.993 16 S CB -1.312 61.909 63.200 0.035 0.000 0.808 16 S HN 0.552 nan 8.310 nan 0.000 0.478 17 I N 1.335 121.833 120.570 -0.119 0.000 2.202 17 I HA -0.123 4.049 4.170 0.003 0.000 0.242 17 I C 2.496 178.505 176.117 -0.180 0.000 1.091 17 I CA 1.114 62.350 61.300 -0.106 0.000 1.368 17 I CB -0.524 37.435 38.000 -0.068 0.000 1.058 17 I HN 0.215 nan 8.210 nan 0.000 0.410 18 V N 0.996 120.757 119.914 -0.256 0.000 2.295 18 V HA -0.289 3.833 4.120 0.003 0.000 0.246 18 V C 2.249 177.967 176.094 -0.627 0.000 1.049 18 V CA 2.243 64.306 62.300 -0.395 0.000 1.024 18 V CB -1.039 30.611 31.823 -0.289 0.000 0.648 18 V HN 0.455 nan 8.190 nan 0.000 0.447 19 N N -0.131 118.183 118.700 -0.644 0.000 2.043 19 N HA -0.238 4.504 4.740 0.003 0.000 0.193 19 N C 2.015 177.327 175.510 -0.331 0.000 1.037 19 N CA 2.081 54.793 53.050 -0.562 0.000 0.851 19 N CB -0.488 37.580 38.487 -0.700 0.000 1.027 19 N HN 0.673 nan 8.380 nan 0.000 0.422 20 H N -0.170 118.723 119.070 -0.295 0.000 2.326 20 H HA -0.021 4.537 4.556 0.002 0.000 0.301 20 H C 1.680 176.894 175.328 -0.190 0.000 1.081 20 H CA 1.733 57.672 56.048 -0.181 0.000 1.334 20 H CB -0.199 29.486 29.762 -0.129 0.000 1.385 20 H HN 0.301 nan 8.280 nan 0.000 0.504 21 A N 1.468 124.171 122.820 -0.194 0.000 1.865 21 A HA -0.153 4.168 4.320 0.003 0.000 0.217 21 A C 2.761 180.147 177.584 -0.330 0.000 1.191 21 A CA 2.202 54.097 52.037 -0.237 0.000 0.623 21 A CB -1.273 17.612 19.000 -0.191 0.000 0.826 21 A HN 0.596 nan 8.150 nan 0.000 0.444 22 A N -0.356 122.155 122.820 -0.516 0.000 1.883 22 A HA -0.200 4.121 4.320 0.003 0.000 0.217 22 A C 2.083 179.574 177.584 -0.155 0.000 1.186 22 A CA 1.994 53.677 52.037 -0.591 0.000 0.624 22 A CB -0.426 17.809 19.000 -1.275 0.000 0.822 22 A HN 0.389 nan 8.150 nan 0.000 0.444 23 K N 0.524 120.812 120.400 -0.186 0.000 2.147 23 K HA -0.101 4.221 4.320 0.003 0.000 0.205 23 K C 2.311 178.861 176.600 -0.084 0.000 1.049 23 K CA 1.530 57.789 56.287 -0.047 0.000 0.936 23 K CB -0.678 31.791 32.500 -0.051 0.000 0.722 23 K HN 0.697 nan 8.250 nan 0.000 0.446 24 S N 0.543 116.112 115.700 -0.218 0.000 2.453 24 S HA -0.026 4.445 4.470 0.003 0.000 0.231 24 S C 1.733 176.274 174.600 -0.097 0.000 1.005 24 S CA 0.534 58.607 58.200 -0.212 0.000 0.949 24 S CB -0.241 62.751 63.200 -0.348 0.000 0.774 24 S HN 0.222 nan 8.310 nan 0.000 0.510 25 L N 0.901 122.101 121.223 -0.038 0.000 2.700 25 L HA 0.427 4.769 4.340 0.003 0.000 0.234 25 L C 1.571 178.405 176.870 -0.061 0.000 1.156 25 L CA 0.235 55.060 54.840 -0.025 0.000 0.946 25 L CB -0.050 42.027 42.059 0.030 0.000 1.216 25 L HN 0.561 nan 8.230 nan 0.000 0.493 26 G N -0.425 108.396 108.800 0.035 0.000 2.141 26 G HA2 -0.286 3.676 3.960 0.003 0.000 0.231 26 G HA3 -0.286 3.676 3.960 0.003 0.000 0.231 26 G C 0.131 175.124 174.900 0.155 0.000 0.984 26 G CA -0.515 44.629 45.100 0.074 0.000 0.660 26 G HN 0.179 nan 8.290 nan 0.000 0.525 27 F N 0.435 120.439 119.950 0.089 0.000 2.459 27 F HA 0.582 5.110 4.527 0.002 0.000 0.346 27 F C 1.142 177.056 175.800 0.190 0.000 1.128 27 F CA -0.340 57.766 58.000 0.176 0.000 1.268 27 F CB 0.631 39.698 39.000 0.113 0.000 1.161 27 F HN 0.080 nan 8.300 nan 0.000 0.583 28 I N 1.330 122.128 120.570 0.380 0.000 2.562 28 I HA 0.287 4.459 4.170 0.003 0.000 0.301 28 I C -0.069 176.247 176.117 0.332 0.000 1.003 28 I CA -0.895 60.588 61.300 0.305 0.000 1.127 28 I CB 1.064 39.176 38.000 0.187 0.000 1.304 28 I HN 0.504 nan 8.210 nan 0.000 0.446 29 H N 4.939 124.100 119.070 0.151 0.000 2.551 29 H HA 0.498 5.056 4.556 0.002 0.000 0.358 29 H C -0.913 174.320 175.328 -0.159 0.000 1.151 29 H CA -0.649 55.365 56.048 -0.056 0.000 1.374 29 H CB 1.319 30.957 29.762 -0.207 0.000 1.473 29 H HN 0.428 nan 8.280 nan 0.000 0.574 30 V N 3.204 122.640 119.914 -0.796 0.000 2.686 30 V HA -0.089 4.032 4.120 0.003 0.000 0.295 30 V C 0.984 176.421 176.094 -1.095 0.000 1.055 30 V CA -0.158 61.732 62.300 -0.684 0.000 1.050 30 V CB 0.741 32.294 31.823 -0.450 0.000 0.984 30 V HN 0.829 nan 8.190 nan 0.000 0.482 31 D N 3.844 123.868 120.400 -0.627 0.000 2.885 31 D HA 0.019 4.661 4.640 0.003 0.000 0.234 31 D C 0.064 176.045 176.300 -0.531 0.000 1.129 31 D CA 0.318 53.998 54.000 -0.534 0.000 0.991 31 D CB -0.130 40.600 40.800 -0.116 0.000 1.137 31 D HN 0.467 nan 8.370 nan 0.000 0.459 32 Q N 1.937 121.262 119.800 -0.791 0.000 2.303 32 Q HA 0.177 4.519 4.340 0.003 0.000 0.267 32 Q C -1.673 174.013 176.000 -0.523 0.000 1.011 32 Q CA -0.593 54.939 55.803 -0.451 0.000 0.740 32 Q CB 0.635 29.192 28.738 -0.302 0.000 1.250 32 Q HN 0.252 nan 8.270 nan 0.000 0.458 33 W N 3.201 124.462 121.300 -0.064 0.000 2.349 33 W HA 0.421 5.082 4.660 0.002 0.000 0.309 33 W C 0.043 176.471 176.519 -0.151 0.000 1.083 33 W CA -0.387 56.905 57.345 -0.088 0.000 1.224 33 W CB 1.183 30.588 29.460 -0.091 0.000 1.256 33 W HN 0.393 nan 8.180 nan 0.000 0.461 34 D N 1.905 122.295 120.400 -0.018 0.000 2.891 34 D HA 0.103 4.745 4.640 0.003 0.000 0.224 34 D C -0.089 176.139 176.300 -0.120 0.000 1.321 34 D CA -0.832 53.134 54.000 -0.057 0.000 0.929 34 D CB 0.964 41.742 40.800 -0.036 0.000 1.551 34 D HN 0.306 nan 8.370 nan 0.000 0.574 35 Y N 1.652 121.971 120.300 0.032 0.000 2.465 35 Y HA -0.031 4.520 4.550 0.002 0.000 0.289 35 Y C 1.773 177.660 175.900 -0.021 0.000 1.150 35 Y CA 1.062 59.159 58.100 -0.006 0.000 1.293 35 Y CB 0.246 38.707 38.460 0.001 0.000 0.977 35 Y HN 0.482 nan 8.280 nan 0.000 0.556 36 E N -0.667 119.604 120.200 0.117 0.000 2.490 36 E HA 0.150 4.501 4.350 0.003 0.000 0.209 36 E C 0.525 177.159 176.600 0.056 0.000 0.971 36 E CA -0.054 56.410 56.400 0.106 0.000 0.988 36 E CB 0.697 30.481 29.700 0.139 0.000 1.029 36 E HN 0.129 nan 8.360 nan 0.000 0.496 37 R N 0.769 121.238 120.500 -0.053 0.000 2.626 37 R HA 0.464 4.806 4.340 0.003 0.000 0.274 37 R C -1.801 174.345 176.300 -0.257 0.000 1.031 37 R CA -0.405 55.553 56.100 -0.237 0.000 0.898 37 R CB 2.329 32.489 30.300 -0.232 0.000 1.222 37 R HN -0.023 nan 8.270 nan 0.000 0.455 41 D N 1.674 122.366 120.400 0.487 0.000 2.185 41 D HA 0.288 4.929 4.640 0.003 0.000 0.247 41 D C -1.374 175.124 176.300 0.329 0.000 1.027 41 D CA -0.253 53.995 54.000 0.413 0.000 0.861 41 D CB 1.948 42.888 40.800 0.234 0.000 1.202 41 D HN 0.428 nan 8.370 nan 0.000 0.453 42 Y N 1.651 121.907 120.300 -0.073 0.000 2.334 42 Y HA 0.242 4.794 4.550 0.003 0.000 0.336 42 Y C -0.086 175.759 175.900 -0.092 0.000 0.960 42 Y CA -0.961 56.910 58.100 -0.382 0.000 1.164 42 Y CB 0.909 38.790 38.460 -0.966 0.000 1.155 42 Y HN 0.144 nan 8.280 nan 0.000 0.478 43 K N 7.548 127.674 120.400 -0.456 0.000 2.349 43 K HA 0.389 4.711 4.320 0.003 0.000 0.288 43 K C -1.223 175.050 176.600 -0.546 0.000 1.058 43 K CA -0.109 56.008 56.287 -0.283 0.000 0.953 43 K CB 0.171 32.611 32.500 -0.100 0.000 0.997 43 K HN 0.790 nan 8.250 nan 0.000 0.477 44 I N 5.440 125.870 120.570 -0.233 0.000 2.354 44 I HA 0.164 4.336 4.170 0.003 0.000 0.286 44 I C -0.655 175.545 176.117 0.139 0.000 1.007 44 I CA -1.133 60.097 61.300 -0.116 0.000 1.167 44 I CB 1.751 39.734 38.000 -0.028 0.000 1.320 44 I HN 0.256 nan 8.210 nan 0.000 0.458 45 V N 6.203 126.178 119.914 0.101 0.000 2.383 45 V HA 0.347 4.468 4.120 0.003 0.000 0.275 45 V C -0.036 176.204 176.094 0.243 0.000 1.036 45 V CA -0.332 62.069 62.300 0.169 0.000 0.889 45 V CB 0.996 32.870 31.823 0.084 0.000 0.985 45 V HN 0.641 nan 8.190 nan 0.000 0.459 46 H N 2.776 121.975 119.070 0.214 0.000 2.865 46 H HA 0.298 4.855 4.556 0.002 0.000 0.372 46 H C 0.807 176.261 175.328 0.210 0.000 1.173 46 H CA -0.474 55.707 56.048 0.223 0.000 1.147 46 H CB 2.001 31.937 29.762 0.291 0.000 1.805 46 H HN 0.792 nan 8.280 nan 0.000 0.553 47 H N 2.421 121.267 119.070 -0.373 0.000 2.325 47 H HA -0.161 4.396 4.556 0.003 0.000 0.293 47 H C 0.979 176.369 175.328 0.103 0.000 1.106 47 H CA 2.713 58.677 56.048 -0.141 0.000 1.247 47 H CB 0.365 29.983 29.762 -0.239 0.000 1.359 47 H HN 0.700 nan 8.280 nan 0.000 0.488 48 E N -0.325 120.045 120.200 0.282 0.000 2.511 48 E HA 0.215 4.566 4.350 0.003 0.000 0.196 48 E C 0.615 177.268 176.600 0.089 0.000 1.066 48 E CA 0.238 56.745 56.400 0.178 0.000 0.871 48 E CB 0.442 30.357 29.700 0.357 0.000 0.863 48 E HN 0.642 nan 8.360 nan 0.000 0.520 49 G N -0.153 108.710 108.800 0.105 0.000 2.357 49 G HA2 -0.055 3.906 3.960 0.003 0.000 0.289 49 G HA3 -0.055 3.906 3.960 0.003 0.000 0.289 49 G C -0.943 173.900 174.900 -0.096 0.000 1.302 49 G CA -0.976 44.051 45.100 -0.120 0.000 0.936 49 G HN -0.047 nan 8.290 nan 0.000 0.513 50 T N 0.802 115.222 114.554 -0.223 0.000 2.794 50 T HA 0.704 5.055 4.350 0.003 0.000 0.280 50 T C -0.808 173.745 174.700 -0.245 0.000 0.987 50 T CA 0.044 62.140 62.100 -0.007 0.000 0.993 50 T CB 0.836 69.823 68.868 0.199 0.000 0.939 50 T HN 0.416 nan 8.240 nan 0.000 0.449 51 F N 1.774 121.757 119.950 0.055 0.000 2.556 51 F HA 0.640 5.169 4.527 0.003 0.000 0.327 51 F C -0.427 175.339 175.800 -0.055 0.000 1.059 51 F CA -1.358 56.590 58.000 -0.087 0.000 0.953 51 F CB 1.538 40.496 39.000 -0.071 0.000 1.227 51 F HN 0.587 nan 8.300 nan 0.000 0.478 52 Y N 0.797 121.042 120.300 -0.093 0.000 2.391 52 Y HA 0.728 5.280 4.550 0.003 0.000 0.341 52 Y C -1.541 174.345 175.900 -0.024 0.000 0.965 52 Y CA -1.700 56.346 58.100 -0.090 0.000 1.067 52 Y CB 1.163 39.509 38.460 -0.191 0.000 1.199 52 Y HN 0.496 nan 8.280 nan 0.000 0.450 53 L N 5.423 126.686 121.223 0.067 0.000 2.257 53 L HA 0.568 4.910 4.340 0.003 0.000 0.290 53 L C -0.483 176.539 176.870 0.254 0.000 1.044 53 L CA -0.636 54.233 54.840 0.049 0.000 0.810 53 L CB 0.873 42.937 42.059 0.007 0.000 1.193 53 L HN 0.887 nan 8.230 nan 0.000 0.425 54 R N 4.159 124.799 120.500 0.233 0.000 2.437 54 R HA 0.719 5.060 4.340 0.003 0.000 0.310 54 R C -1.808 174.634 176.300 0.235 0.000 0.955 54 R CA -0.645 55.635 56.100 0.300 0.000 0.851 54 R CB 1.574 32.053 30.300 0.298 0.000 1.161 54 R HN 0.521 nan 8.270 nan 0.000 0.446 55 V N 7.270 127.332 119.914 0.247 0.000 2.325 55 V HA 0.385 4.506 4.120 0.003 0.000 0.280 55 V C -2.213 173.983 176.094 0.169 0.000 1.016 55 V CA -1.757 60.631 62.300 0.147 0.000 0.818 55 V CB 1.292 33.101 31.823 -0.023 0.000 1.019 55 V HN 0.808 nan 8.190 nan 0.000 0.434 56 P HA 0.679 nan 4.420 nan 0.000 0.286 56 P C -0.839 176.432 177.300 -0.048 0.000 1.261 56 P CA -0.393 62.682 63.100 -0.041 0.000 0.821 56 P CB 1.858 33.553 31.700 -0.008 0.000 1.013 57 A N 2.151 124.827 122.820 -0.240 0.000 2.475 57 A HA 0.766 5.087 4.320 0.003 0.000 0.301 57 A C -1.773 175.585 177.584 -0.377 0.000 1.059 57 A CA -0.527 51.453 52.037 -0.095 0.000 0.710 57 A CB 1.082 20.180 19.000 0.163 0.000 1.288 57 A HN 0.446 nan 8.150 nan 0.000 0.408 58 Y N 0.398 120.757 120.300 0.100 0.000 2.425 58 Y HA 0.585 5.137 4.550 0.002 0.000 0.344 58 Y C 0.704 176.650 175.900 0.076 0.000 0.969 58 Y CA -0.333 57.809 58.100 0.071 0.000 1.052 58 Y CB 2.183 40.675 38.460 0.053 0.000 1.215 58 Y HN 0.924 nan 8.280 nan 0.000 0.451 59 A N 2.103 125.038 122.820 0.191 0.000 2.520 59 A HA 0.389 4.710 4.320 0.003 0.000 0.245 59 A C 0.301 177.965 177.584 0.134 0.000 1.072 59 A CA 0.006 52.123 52.037 0.132 0.000 0.761 59 A CB 0.088 19.144 19.000 0.094 0.000 1.004 59 A HN 0.754 nan 8.150 nan 0.000 0.499 60 V N 2.622 122.601 119.914 0.109 0.000 2.854 60 V HA 0.157 4.278 4.120 0.003 0.000 0.236 60 V C 0.680 176.812 176.094 0.063 0.000 1.157 60 V CA 1.231 63.582 62.300 0.084 0.000 1.187 60 V CB -0.147 31.724 31.823 0.081 0.000 0.949 60 V HN 0.781 nan 8.190 nan 0.000 0.488 61 K N 0.328 120.765 120.400 0.062 0.000 2.579 61 K HA 0.582 4.904 4.320 0.003 0.000 0.250 61 K C -0.183 176.444 176.600 0.046 0.000 0.952 61 K CA 0.341 56.656 56.287 0.047 0.000 0.857 61 K CB 1.737 34.262 32.500 0.041 0.000 1.123 61 K HN 0.482 nan 8.250 nan 0.000 0.433 62 G N 1.995 110.817 108.800 0.036 0.000 2.663 62 G HA2 -0.162 3.799 3.960 0.003 0.000 0.686 62 G HA3 -0.162 3.799 3.960 0.003 0.000 0.686 62 G C -1.131 173.788 174.900 0.033 0.000 1.288 62 G CA -0.903 44.215 45.100 0.030 0.000 0.836 62 G HN 0.596 nan 8.290 nan 0.000 0.584 63 E N 0.573 120.790 120.200 0.028 0.000 2.231 63 E HA 0.588 4.940 4.350 0.003 0.000 0.277 63 E C 0.172 176.764 176.600 -0.013 0.000 0.999 63 E CA -0.911 55.523 56.400 0.055 0.000 0.827 63 E CB 1.571 31.336 29.700 0.109 0.000 1.101 63 E HN 0.631 nan 8.360 nan 0.000 0.393 64 I N 3.746 124.273 120.570 -0.072 0.000 2.634 64 I HA 0.059 4.230 4.170 0.003 0.000 0.284 64 I C -1.595 174.372 176.117 -0.250 0.000 1.124 64 I CA -1.627 59.464 61.300 -0.348 0.000 1.417 64 I CB 0.972 38.751 38.000 -0.368 0.000 1.396 64 I HN 0.419 nan 8.210 nan 0.000 0.571 65 P HA 0.188 nan 4.420 nan 0.000 0.263 65 P C -0.267 176.831 177.300 -0.337 0.000 1.821 65 P CA -0.457 62.152 63.100 -0.819 0.000 1.186 65 P CB 0.084 31.515 31.700 -0.448 0.000 1.623 66 R N 2.013 122.414 120.500 -0.166 0.000 2.484 66 R HA 0.089 4.431 4.340 0.003 0.000 0.293 66 R C -1.315 175.060 176.300 0.126 0.000 1.023 66 R CA -1.163 54.943 56.100 0.009 0.000 1.037 66 R CB 0.309 30.621 30.300 0.021 0.000 0.951 66 R HN 0.021 nan 8.270 nan 0.000 0.418 67 P HA -0.147 nan 4.420 nan 0.000 0.216 67 P C 0.406 177.830 177.300 0.206 0.000 1.153 67 P CA 1.421 64.681 63.100 0.267 0.000 0.858 67 P CB 0.283 32.078 31.700 0.159 0.000 0.789 68 S N -2.321 113.458 115.700 0.131 0.000 2.593 68 S HA 0.037 4.508 4.470 0.003 0.000 0.217 68 S C 0.715 175.377 174.600 0.102 0.000 0.966 68 S CA 0.302 58.562 58.200 0.100 0.000 0.914 68 S CB -0.891 62.347 63.200 0.064 0.000 0.776 68 S HN 0.186 nan 8.310 nan 0.000 0.523 69 T N 3.049 117.673 114.554 0.116 0.000 2.905 69 T HA 0.098 4.449 4.350 0.003 0.000 0.299 69 T C 0.226 175.008 174.700 0.136 0.000 1.024 69 T CA 0.548 62.709 62.100 0.102 0.000 1.151 69 T CB -0.018 68.887 68.868 0.062 0.000 0.987 69 T HN 0.191 nan 8.240 nan 0.000 0.535 70 I N 4.458 125.090 120.570 0.103 0.000 2.371 70 I HA 0.342 4.514 4.170 0.003 0.000 0.290 70 I C 0.472 176.663 176.117 0.124 0.000 1.028 70 I CA -0.537 60.826 61.300 0.105 0.000 1.345 70 I CB 0.814 38.858 38.000 0.075 0.000 1.407 70 I HN 0.349 nan 8.210 nan 0.000 0.501 71 V N 3.212 123.214 119.914 0.147 0.000 2.960 71 V HA 0.601 4.723 4.120 0.003 0.000 0.315 71 V C -0.652 175.530 176.094 0.147 0.000 1.087 71 V CA -0.856 61.545 62.300 0.168 0.000 0.982 71 V CB 1.807 33.769 31.823 0.233 0.000 1.039 71 V HN 0.737 nan 8.190 nan 0.000 0.437 72 Q N 2.387 122.294 119.800 0.178 0.000 2.347 72 Q HA 0.631 4.973 4.340 0.003 0.000 0.262 72 Q C -0.746 175.384 176.000 0.216 0.000 0.980 72 Q CA -0.279 55.626 55.803 0.170 0.000 0.867 72 Q CB 1.006 29.841 28.738 0.162 0.000 1.242 72 Q HN 0.805 nan 8.270 nan 0.000 0.453 76 P HA 0.483 nan 4.420 nan 0.000 0.268 76 P C -0.800 176.606 177.300 0.175 0.000 1.208 76 P CA -0.294 62.883 63.100 0.129 0.000 0.777 76 P CB 0.455 32.197 31.700 0.070 0.000 0.875 77 I N 1.832 122.483 120.570 0.134 0.000 2.533 77 I HA 0.304 4.476 4.170 0.003 0.000 0.290 77 I C -0.721 175.399 176.117 0.005 0.000 1.056 77 I CA -0.872 60.492 61.300 0.107 0.000 1.057 77 I CB 1.857 39.913 38.000 0.092 0.000 1.240 77 I HN 0.125 nan 8.210 nan 0.000 0.423 78 L N 5.879 127.075 121.223 -0.045 0.000 2.275 78 L HA 0.912 5.254 4.340 0.003 0.000 0.288 78 L C 0.042 176.695 176.870 -0.362 0.000 1.046 78 L CA 0.350 55.045 54.840 -0.243 0.000 0.805 78 L CB 1.106 43.032 42.059 -0.222 0.000 1.193 78 L HN 0.671 nan 8.230 nan 0.000 0.426 79 G N 3.640 112.039 108.800 -0.669 0.000 2.569 79 G HA2 0.478 4.439 3.960 0.003 0.000 0.300 79 G HA3 0.478 4.439 3.960 0.003 0.000 0.300 79 G C -1.720 172.865 174.900 -0.526 0.000 1.269 79 G CA -0.785 43.903 45.100 -0.687 0.000 0.959 79 G HN 0.672 nan 8.290 nan 0.000 0.478 80 K N 0.188 120.419 120.400 -0.282 0.000 2.221 80 K HA 0.495 4.816 4.320 0.003 0.000 0.258 80 K C -1.257 174.891 176.600 -0.754 0.000 0.944 80 K CA -0.710 55.203 56.287 -0.624 0.000 0.823 80 K CB 1.162 33.216 32.500 -0.742 0.000 1.113 80 K HN 0.405 nan 8.250 nan 0.000 0.431 81 Y N 2.543 122.452 120.300 -0.652 0.000 2.335 81 Y HA 0.124 4.676 4.550 0.003 0.000 0.331 81 Y C -0.438 174.900 175.900 -0.937 0.000 1.094 81 Y CA 0.095 57.756 58.100 -0.732 0.000 1.253 81 Y CB 0.655 38.549 38.460 -0.944 0.000 1.203 81 Y HN 0.452 nan 8.280 nan 0.000 0.508 82 Y N 3.082 123.275 120.300 -0.179 0.000 2.723 82 Y HA 0.266 4.817 4.550 0.002 0.000 0.374 82 Y C -0.735 175.161 175.900 -0.007 0.000 1.062 82 Y CA -1.312 56.747 58.100 -0.069 0.000 1.321 82 Y CB -0.711 37.746 38.460 -0.005 0.000 1.405 82 Y HN 0.463 nan 8.280 nan 0.000 0.583 83 Y N 2.319 122.671 120.300 0.087 0.000 2.578 83 Y HA 0.085 4.636 4.550 0.002 0.000 0.339 83 Y C -0.769 175.053 175.900 -0.130 0.000 1.231 83 Y CA -2.203 55.884 58.100 -0.023 0.000 1.461 83 Y CB 0.261 38.672 38.460 -0.081 0.000 1.323 83 Y HN 0.273 nan 8.280 nan 0.000 0.590 84 P HA -0.011 nan 4.420 nan 0.000 0.245 84 P C 0.024 177.368 177.300 0.075 0.000 1.203 84 P CA 1.171 64.271 63.100 -0.000 0.000 0.792 84 P CB 0.359 31.992 31.700 -0.112 0.000 0.997 85 H N -3.394 115.772 119.070 0.161 0.000 3.058 85 H HA 0.496 5.053 4.556 0.002 0.000 0.266 85 H C 1.302 176.677 175.328 0.079 0.000 1.135 85 H CA -0.365 55.746 56.048 0.105 0.000 1.174 85 H CB -0.351 29.462 29.762 0.085 0.000 1.581 85 H HN 0.110 nan 8.280 nan 0.000 0.553 86 G N 0.449 109.477 108.800 0.380 0.000 2.176 86 G HA2 -0.299 3.663 3.960 0.003 0.000 0.253 86 G HA3 -0.299 3.663 3.960 0.003 0.000 0.253 86 G C 0.010 174.947 174.900 0.061 0.000 0.979 86 G CA 0.194 45.433 45.100 0.232 0.000 0.641 86 G HN 0.384 nan 8.290 nan 0.000 0.530 87 V N 1.719 121.648 119.914 0.025 0.000 2.470 87 V HA 0.358 4.480 4.120 0.003 0.000 0.276 87 V C 0.518 176.276 176.094 -0.560 0.000 1.040 87 V CA -0.081 61.973 62.300 -0.410 0.000 1.008 87 V CB 1.175 32.535 31.823 -0.772 0.000 0.990 87 V HN 0.427 nan 8.190 nan 0.000 0.477 88 E N 4.184 123.952 120.200 -0.719 0.000 2.167 88 E HA 0.284 4.636 4.350 0.003 0.000 0.284 88 E C -0.714 175.587 176.600 -0.498 0.000 1.016 88 E CA -0.280 55.685 56.400 -0.726 0.000 0.817 88 E CB 0.990 30.172 29.700 -0.862 0.000 1.080 88 E HN 0.663 nan 8.360 nan 0.000 0.397 89 Y N 1.613 121.850 120.300 -0.105 0.000 2.464 89 Y HA -0.006 4.545 4.550 0.002 0.000 0.288 89 Y C 1.456 177.332 175.900 -0.040 0.000 1.133 89 Y CA 0.339 58.408 58.100 -0.051 0.000 1.223 89 Y CB 0.563 39.021 38.460 -0.002 0.000 1.187 89 Y HN 0.538 nan 8.280 nan 0.000 0.539 90 E N 0.121 120.402 120.200 0.136 0.000 2.651 90 E HA 0.412 4.763 4.350 0.003 0.000 0.213 90 E C 1.071 177.686 176.600 0.025 0.000 1.028 90 E CA 0.197 56.641 56.400 0.073 0.000 1.183 90 E CB -0.147 29.603 29.700 0.083 0.000 1.188 90 E HN 0.289 nan 8.360 nan 0.000 0.444 91 G N 2.480 111.260 108.800 -0.032 0.000 2.627 91 G HA2 -0.375 3.586 3.960 0.003 0.000 0.312 91 G HA3 -0.375 3.586 3.960 0.003 0.000 0.312 91 G C -0.265 174.616 174.900 -0.031 0.000 1.299 91 G CA 0.699 45.758 45.100 -0.068 0.000 0.989 91 G HN 0.686 nan 8.290 nan 0.000 0.547 92 E N -1.625 118.549 120.200 -0.044 0.000 2.291 92 E HA 0.646 4.998 4.350 0.003 0.000 0.276 92 E C -0.875 175.595 176.600 -0.218 0.000 0.896 92 E CA -0.498 55.831 56.400 -0.118 0.000 0.774 92 E CB 1.691 31.327 29.700 -0.106 0.000 1.227 92 E HN 0.665 nan 8.360 nan 0.000 0.413 93 T N 1.468 115.849 114.554 -0.287 0.000 2.916 93 T HA 0.610 4.961 4.350 0.003 0.000 0.292 93 T C -0.846 173.601 174.700 -0.422 0.000 1.055 93 T CA -0.749 61.218 62.100 -0.220 0.000 1.009 93 T CB 0.756 69.590 68.868 -0.057 0.000 1.118 93 T HN 0.363 nan 8.240 nan 0.000 0.497 94 F N 1.489 121.448 119.950 0.014 0.000 2.449 94 F HA 0.475 5.003 4.527 0.002 0.000 0.342 94 F C -2.261 173.436 175.800 -0.170 0.000 1.127 94 F CA -2.425 55.516 58.000 -0.099 0.000 0.975 94 F CB 1.096 40.021 39.000 -0.125 0.000 1.146 94 F HN 0.282 nan 8.300 nan 0.000 0.444 95 P HA -0.027 nan 4.420 nan 0.000 0.265 95 P C 0.519 177.739 177.300 -0.133 0.000 1.187 95 P CA 0.032 63.028 63.100 -0.174 0.000 0.766 95 P CB 0.840 32.258 31.700 -0.471 0.000 0.820 96 Q N 3.441 123.210 119.800 -0.051 0.000 2.135 96 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 96 Q C 1.966 177.944 176.000 -0.038 0.000 0.981 96 Q CA 2.375 58.162 55.803 -0.025 0.000 0.856 96 Q CB -1.085 27.654 28.738 0.002 0.000 0.902 96 Q HN 0.550 nan 8.270 nan 0.000 0.425 97 A N -0.779 122.017 122.820 -0.039 0.000 1.940 97 A HA -0.149 4.172 4.320 0.003 0.000 0.219 97 A C 2.243 179.790 177.584 -0.062 0.000 1.176 97 A CA 1.713 53.745 52.037 -0.009 0.000 0.631 97 A CB -0.768 18.284 19.000 0.086 0.000 0.814 97 A HN 0.274 nan 8.150 nan 0.000 0.446 98 V N 0.144 119.935 119.914 -0.204 0.000 2.307 98 V HA -0.250 3.872 4.120 0.003 0.000 0.245 98 V C 2.411 178.414 176.094 -0.151 0.000 1.045 98 V CA 1.931 64.063 62.300 -0.280 0.000 1.024 98 V CB -0.715 30.696 31.823 -0.687 0.000 0.651 98 V HN 0.574 nan 8.190 nan 0.000 0.449 99 I N 0.356 120.874 120.570 -0.086 0.000 2.208 99 I HA -0.267 3.905 4.170 0.003 0.000 0.245 99 I C 2.296 178.456 176.117 0.071 0.000 1.097 99 I CA 1.701 63.037 61.300 0.061 0.000 1.363 99 I CB -0.522 37.511 38.000 0.055 0.000 1.051 99 I HN 0.336 nan 8.210 nan 0.000 0.413 100 D N 0.766 121.178 120.400 0.019 0.000 2.097 100 D HA -0.208 4.434 4.640 0.003 0.000 0.195 100 D C 2.044 178.344 176.300 0.000 0.000 0.989 100 D CA 1.187 55.199 54.000 0.020 0.000 0.827 100 D CB -0.249 40.558 40.800 0.012 0.000 0.966 100 D HN 0.131 nan 8.370 nan 0.000 0.456 101 K N 0.608 121.001 120.400 -0.011 0.000 2.044 101 K HA -0.151 4.170 4.320 0.003 0.000 0.210 101 K C 2.051 178.613 176.600 -0.063 0.000 1.049 101 K CA 1.410 57.690 56.287 -0.012 0.000 0.927 101 K CB -0.591 31.926 32.500 0.028 0.000 0.713 101 K HN 0.146 nan 8.250 nan 0.000 0.443 102 C N 0.768 119.999 119.300 -0.115 0.000 2.432 102 C HA -0.024 4.438 4.460 0.003 0.000 0.277 102 C C 2.383 177.211 174.990 -0.270 0.000 1.249 102 C CA 0.863 59.700 59.018 -0.302 0.000 1.725 102 C CB -1.254 26.111 27.740 -0.626 0.000 2.028 102 C HN 0.587 nan 8.230 nan 0.000 0.477 103 N N 1.634 120.288 118.700 -0.078 0.000 2.104 103 N HA -0.112 4.630 4.740 0.003 0.000 0.190 103 N C 1.407 176.902 175.510 -0.025 0.000 1.024 103 N CA 1.269 54.331 53.050 0.020 0.000 0.853 103 N CB -0.668 37.884 38.487 0.109 0.000 1.008 103 N HN 0.569 nan 8.380 nan 0.000 0.424 104 N N 1.054 119.731 118.700 -0.039 0.000 2.084 104 N HA -0.142 4.600 4.740 0.003 0.000 0.190 104 N C 1.739 177.203 175.510 -0.076 0.000 1.030 104 N CA 0.930 53.952 53.050 -0.047 0.000 0.849 104 N CB -0.279 38.183 38.487 -0.041 0.000 1.012 104 N HN 0.228 nan 8.380 nan 0.000 0.423 105 K N 1.406 121.733 120.400 -0.121 0.000 2.026 105 K HA 0.070 4.391 4.320 0.003 0.000 0.208 105 K C 2.033 178.595 176.600 -0.062 0.000 1.048 105 K CA 0.807 57.004 56.287 -0.151 0.000 0.929 105 K CB -0.427 31.893 32.500 -0.300 0.000 0.713 105 K HN 0.103 nan 8.250 nan 0.000 0.439 106 L N -0.030 121.152 121.223 -0.069 0.000 2.131 106 L HA -0.112 4.230 4.340 0.003 0.000 0.210 106 L C 2.426 179.274 176.870 -0.037 0.000 1.092 106 L CA 1.136 55.948 54.840 -0.047 0.000 0.759 106 L CB -0.621 41.388 42.059 -0.083 0.000 0.903 106 L HN 0.281 nan 8.230 nan 0.000 0.435 107 A N -0.066 122.735 122.820 -0.033 0.000 1.902 107 A HA -0.208 4.113 4.320 0.003 0.000 0.217 107 A C 2.184 179.748 177.584 -0.032 0.000 1.181 107 A CA 1.500 53.523 52.037 -0.022 0.000 0.623 107 A CB -0.573 18.418 19.000 -0.015 0.000 0.818 107 A HN 0.292 nan 8.150 nan 0.000 0.443 108 L N -0.943 120.255 121.223 -0.041 0.000 2.072 108 L HA -0.028 4.313 4.340 0.003 0.000 0.205 108 L C 2.231 179.068 176.870 -0.055 0.000 1.079 108 L CA 1.624 56.436 54.840 -0.046 0.000 0.752 108 L CB -0.715 41.312 42.059 -0.054 0.000 0.906 108 L HN 0.370 nan 8.230 nan 0.000 0.436 109 L N -0.096 121.091 121.223 -0.061 0.000 2.012 109 L HA -0.148 4.193 4.340 0.003 0.000 0.210 109 L C 2.515 179.325 176.870 -0.099 0.000 1.073 109 L CA 2.209 56.987 54.840 -0.102 0.000 0.748 109 L CB -1.116 40.856 42.059 -0.145 0.000 0.891 109 L HN 0.263 nan 8.230 nan 0.000 0.431 110 A N -1.010 121.767 122.820 -0.071 0.000 1.940 110 A HA -0.254 4.068 4.320 0.003 0.000 0.219 110 A C 2.325 179.882 177.584 -0.045 0.000 1.176 110 A CA 2.057 54.062 52.037 -0.053 0.000 0.631 110 A CB -0.510 18.471 19.000 -0.031 0.000 0.814 110 A HN 0.450 nan 8.150 nan 0.000 0.446 111 K N -0.759 119.617 120.400 -0.040 0.000 2.025 111 K HA -0.048 4.273 4.320 0.003 0.000 0.207 111 K C 2.170 178.748 176.600 -0.036 0.000 1.049 111 K CA 1.935 58.203 56.287 -0.033 0.000 0.933 111 K CB -0.560 31.924 32.500 -0.028 0.000 0.714 111 K HN 0.475 nan 8.250 nan 0.000 0.438 112 T N 1.203 115.729 114.554 -0.046 0.000 2.708 112 T HA -0.104 4.247 4.350 0.003 0.000 0.266 112 T C 1.829 176.501 174.700 -0.047 0.000 1.037 112 T CA 1.416 63.490 62.100 -0.043 0.000 1.146 112 T CB -0.297 68.537 68.868 -0.057 0.000 0.865 112 T HN 0.096 nan 8.240 nan 0.000 0.435 113 I N 0.507 121.034 120.570 -0.071 0.000 2.151 113 I HA -0.143 4.029 4.170 0.003 0.000 0.243 113 I C 1.706 177.795 176.117 -0.047 0.000 1.080 113 I CA 1.196 62.453 61.300 -0.073 0.000 1.339 113 I CB -0.260 37.681 38.000 -0.098 0.000 1.039 113 I HN 0.196 nan 8.210 nan 0.000 0.409 114 K N 0.000 120.377 120.400 -0.039 0.000 2.780 114 K HA 0.000 4.322 4.320 0.003 0.000 0.191 114 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 114 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543