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 1god_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMYQLWKMIL QETXGKNAVP SYGLYGcNcG VGSRGKPKDA TDRccFVHKc DATA SEQUENCE cYKXXXKLTD cXXXXXSPKT DSYSYSWKDK TIVcGDNNPc XLQEMcEcDK DATA SEQUENCE AVAIcLRENL DTYNKNYKIY PKPXLcKXKA DAc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.522 174.600 -0.130 0.000 1.055 1 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 2 M N 0.423 119.884 119.600 -0.232 0.000 2.108 2 M HA -0.182 4.297 4.480 -0.001 0.000 0.257 2 M C 1.433 177.671 176.300 -0.103 0.000 1.071 2 M CA 1.966 57.156 55.300 -0.183 0.000 1.093 2 M CB -1.469 30.940 32.600 -0.318 0.000 1.345 2 M HN 0.768 nan 8.290 nan 0.000 0.403 3 Y N 1.302 121.655 120.300 0.089 0.000 2.207 3 Y HA -0.182 4.368 4.550 -0.001 0.000 0.287 3 Y C 2.706 178.704 175.900 0.163 0.000 1.156 3 Y CA 1.619 59.756 58.100 0.062 0.000 1.182 3 Y CB -1.245 37.187 38.460 -0.047 0.000 0.979 3 Y HN 0.417 nan 8.280 nan 0.000 0.521 4 Q N -0.401 119.516 119.800 0.195 0.000 1.990 4 Q HA -0.155 4.184 4.340 -0.001 0.000 0.200 4 Q C 2.354 178.495 176.000 0.235 0.000 0.980 4 Q CA 1.519 57.435 55.803 0.188 0.000 0.832 4 Q CB -0.570 28.133 28.738 -0.058 0.000 0.897 4 Q HN 0.485 nan 8.270 nan 0.000 0.427 5 L N -0.467 120.878 121.223 0.202 0.000 2.129 5 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 5 L C 1.794 178.769 176.870 0.175 0.000 1.087 5 L CA 1.785 56.730 54.840 0.176 0.000 0.757 5 L CB -0.535 41.623 42.059 0.165 0.000 0.896 5 L HN 0.327 nan 8.230 nan 0.000 0.434 6 W N 0.423 121.758 121.300 0.058 0.000 2.418 6 W HA -0.121 4.538 4.660 -0.001 0.000 0.292 6 W C 2.653 179.225 176.519 0.088 0.000 1.213 6 W CA 1.580 58.970 57.345 0.075 0.000 1.283 6 W CB 0.085 29.606 29.460 0.102 0.000 1.119 6 W HN 0.049 nan 8.180 nan 0.000 0.542 7 K N -0.085 120.617 120.400 0.503 0.000 2.025 7 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 7 K C 2.100 178.805 176.600 0.176 0.000 1.049 7 K CA 1.553 58.056 56.287 0.360 0.000 0.933 7 K CB -0.560 32.116 32.500 0.293 0.000 0.714 7 K HN 0.176 nan 8.250 nan 0.000 0.438 8 M N 0.778 120.491 119.600 0.188 0.000 2.163 8 M HA -0.259 4.221 4.480 -0.001 0.000 0.258 8 M C 2.136 178.497 176.300 0.102 0.000 1.071 8 M CA 1.869 57.268 55.300 0.165 0.000 1.093 8 M CB -0.373 32.279 32.600 0.086 0.000 1.285 8 M HN 0.151 nan 8.290 nan 0.000 0.420 9 I N -0.279 120.289 120.570 -0.004 0.000 2.335 9 I HA -0.333 3.836 4.170 -0.001 0.000 0.251 9 I C 2.371 178.446 176.117 -0.070 0.000 1.129 9 I CA 0.874 62.126 61.300 -0.080 0.000 1.402 9 I CB -0.514 37.373 38.000 -0.189 0.000 1.069 9 I HN 0.425 nan 8.210 nan 0.000 0.424 10 L N 1.146 122.297 121.223 -0.121 0.000 1.961 10 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 10 L C 2.807 179.676 176.870 -0.001 0.000 1.075 10 L CA 1.975 56.743 54.840 -0.120 0.000 0.749 10 L CB -0.652 41.333 42.059 -0.124 0.000 0.890 10 L HN 0.419 nan 8.230 nan 0.000 0.433 11 Q N -0.984 118.825 119.800 0.016 0.000 2.368 11 Q HA -0.263 4.076 4.340 -0.001 0.000 0.210 11 Q C 1.582 177.754 176.000 0.286 0.000 0.982 11 Q CA 1.354 57.186 55.803 0.048 0.000 0.884 11 Q CB -0.151 28.395 28.738 -0.320 0.000 0.933 11 Q HN 0.460 nan 8.270 nan 0.000 0.460 12 E N 1.716 122.062 120.200 0.243 0.000 2.024 12 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 12 E C 0.664 177.336 176.600 0.121 0.000 0.974 12 E CA 1.580 58.109 56.400 0.216 0.000 0.810 12 E CB -0.025 29.761 29.700 0.142 0.000 0.775 12 E HN 0.494 nan 8.360 nan 0.000 0.453 16 K N 0.212 120.588 120.400 -0.041 0.000 2.444 16 K HA 0.424 4.743 4.320 -0.001 0.000 0.252 16 K C -0.708 175.774 176.600 -0.196 0.000 0.993 16 K CA -1.016 55.223 56.287 -0.080 0.000 0.847 16 K CB 1.763 34.229 32.500 -0.056 0.000 1.340 16 K HN 0.009 nan 8.250 nan 0.000 0.446 17 N N 1.138 119.727 118.700 -0.184 0.000 2.411 17 N HA 0.066 4.805 4.740 -0.001 0.000 0.259 17 N C 0.508 175.862 175.510 -0.260 0.000 1.103 17 N CA -0.042 52.831 53.050 -0.294 0.000 0.954 17 N CB 1.277 39.798 38.487 0.055 0.000 1.085 17 N HN 0.740 nan 8.380 nan 0.000 0.485 18 A N 3.874 126.330 122.820 -0.607 0.000 1.862 18 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 18 A C 2.098 179.738 177.584 0.092 0.000 1.251 18 A CA 2.036 53.942 52.037 -0.219 0.000 0.673 18 A CB -1.086 17.623 19.000 -0.485 0.000 0.843 18 A HN 0.535 nan 8.150 nan 0.000 0.458 19 V N 0.804 120.864 119.914 0.244 0.000 2.236 19 V HA -0.285 3.834 4.120 -0.001 0.000 0.255 19 V C 0.163 176.372 176.094 0.192 0.000 1.068 19 V CA 2.810 65.271 62.300 0.269 0.000 1.044 19 V CB -2.463 29.567 31.823 0.345 0.000 0.653 19 V HN 0.456 nan 8.190 nan 0.000 0.448 20 P HA -0.122 nan 4.420 nan 0.000 0.213 20 P C 1.923 179.270 177.300 0.079 0.000 1.170 20 P CA 2.432 65.601 63.100 0.115 0.000 0.902 20 P CB -0.246 31.515 31.700 0.101 0.000 0.789 21 S N -3.573 112.131 115.700 0.006 0.000 2.524 21 S HA 0.065 4.534 4.470 -0.001 0.000 0.216 21 S C 1.072 175.579 174.600 -0.156 0.000 0.987 21 S CA 0.491 58.663 58.200 -0.046 0.000 0.909 21 S CB -0.624 62.447 63.200 -0.215 0.000 0.781 21 S HN 0.139 nan 8.310 nan 0.000 0.521 22 Y N 0.984 121.374 120.300 0.152 0.000 2.572 22 Y HA 0.386 4.935 4.550 -0.001 0.000 0.274 22 Y C 2.468 178.431 175.900 0.104 0.000 1.135 22 Y CA -0.538 57.610 58.100 0.081 0.000 1.230 22 Y CB -0.842 37.586 38.460 -0.054 0.000 1.293 22 Y HN 0.252 nan 8.280 nan 0.000 0.501 23 G N 0.421 109.368 108.800 0.245 0.000 2.626 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.224 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.224 23 G C 1.126 176.128 174.900 0.169 0.000 1.095 23 G CA 1.524 46.737 45.100 0.189 0.000 0.738 23 G HN 0.266 nan 8.290 nan 0.000 0.600 24 L N -1.706 119.627 121.223 0.183 0.000 3.298 24 L HA 0.461 4.800 4.340 -0.001 0.000 0.296 24 L C -0.025 176.949 176.870 0.174 0.000 1.237 24 L CA -1.424 53.509 54.840 0.155 0.000 1.038 24 L CB -0.031 42.101 42.059 0.122 0.000 1.423 24 L HN 0.230 nan 8.230 nan 0.000 0.605 25 Y N 0.689 121.040 120.300 0.085 0.000 2.578 25 Y HA 0.383 4.933 4.550 -0.001 0.000 0.339 25 Y C 1.638 177.546 175.900 0.013 0.000 1.231 25 Y CA 1.019 59.149 58.100 0.049 0.000 1.461 25 Y CB 0.381 38.853 38.460 0.019 0.000 1.323 25 Y HN 0.352 nan 8.280 nan 0.000 0.590 26 G N 2.705 111.373 108.800 -0.220 0.000 2.564 26 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.309 26 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.309 26 G C 0.856 175.708 174.900 -0.079 0.000 1.320 26 G CA 0.219 45.150 45.100 -0.281 0.000 0.941 26 G HN 0.944 nan 8.290 nan 0.000 0.543 27 c N 0.151 118.701 118.600 -0.083 0.000 2.634 27 c HA 0.236 4.806 4.570 -0.001 0.000 0.268 27 c C 2.387 176.500 174.090 0.038 0.000 1.322 27 c CA 0.777 57.109 56.329 0.005 0.000 1.737 27 c CB -1.006 41.479 42.510 -0.042 0.000 1.976 27 c HN 0.618 nan 8.230 nan 0.000 0.547 28 N N -0.129 118.607 118.700 0.061 0.000 2.545 28 N HA 0.002 4.741 4.740 -0.001 0.000 0.190 28 N C 1.515 177.090 175.510 0.108 0.000 1.043 28 N CA 0.814 53.925 53.050 0.101 0.000 0.879 28 N CB -0.294 38.285 38.487 0.154 0.000 1.210 28 N HN 0.372 nan 8.380 nan 0.000 0.437 29 c N 1.747 120.416 118.600 0.116 0.000 2.396 29 c HA -0.078 4.491 4.570 -0.001 0.000 0.279 29 c C 1.992 176.150 174.090 0.113 0.000 1.229 29 c CA 0.422 56.818 56.329 0.112 0.000 1.801 29 c CB -1.594 41.021 42.510 0.175 0.000 2.050 29 c HN 0.384 nan 8.230 nan 0.000 0.491 30 G N -0.064 108.806 108.800 0.116 0.000 2.597 30 G HA2 0.291 4.250 3.960 -0.001 0.000 0.283 30 G HA3 0.291 4.250 3.960 -0.001 0.000 0.283 30 G C -0.224 174.731 174.900 0.091 0.000 1.319 30 G CA 0.347 45.509 45.100 0.103 0.000 1.054 30 G HN 0.486 nan 8.290 nan 0.000 0.583 31 V N -0.708 119.256 119.914 0.083 0.000 2.239 31 V HA 0.652 4.771 4.120 -0.001 0.000 0.267 31 V C 0.949 177.083 176.094 0.066 0.000 1.056 31 V CA 0.057 62.403 62.300 0.077 0.000 0.830 31 V CB -0.122 31.747 31.823 0.075 0.000 1.090 31 V HN 1.921 nan 8.190 nan 0.000 0.459 32 G N 2.880 111.719 108.800 0.066 0.000 2.151 32 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.156 32 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.156 32 G C -0.063 174.870 174.900 0.055 0.000 1.017 32 G CA -0.073 45.061 45.100 0.056 0.000 0.686 32 G HN 1.034 nan 8.290 nan 0.000 0.503 33 S N -0.627 115.112 115.700 0.065 0.000 2.542 33 S HA 0.942 5.411 4.470 -0.001 0.000 0.293 33 S C -0.311 174.334 174.600 0.074 0.000 1.089 33 S CA -0.910 57.327 58.200 0.063 0.000 0.961 33 S CB 3.063 66.303 63.200 0.066 0.000 1.062 33 S HN 0.616 nan 8.310 nan 0.000 0.483 34 R N -0.360 120.176 120.500 0.061 0.000 2.728 34 R HA 0.633 4.973 4.340 -0.001 0.000 0.259 34 R C -0.758 175.546 176.300 0.007 0.000 1.057 34 R CA -0.392 55.747 56.100 0.065 0.000 0.908 34 R CB 2.020 32.388 30.300 0.113 0.000 1.259 34 R HN 1.156 nan 8.270 nan 0.000 0.472 35 G N 1.348 110.112 108.800 -0.059 0.000 2.320 35 G HA2 0.118 4.077 3.960 -0.001 0.000 0.296 35 G HA3 0.118 4.077 3.960 -0.001 0.000 0.296 35 G C -1.653 173.129 174.900 -0.195 0.000 1.306 35 G CA -1.066 43.974 45.100 -0.100 0.000 0.836 35 G HN 0.346 nan 8.290 nan 0.000 0.517 36 K N 1.554 121.849 120.400 -0.175 0.000 2.402 36 K HA 0.234 4.554 4.320 -0.001 0.000 0.279 36 K C -2.105 174.375 176.600 -0.200 0.000 1.082 36 K CA -0.696 55.467 56.287 -0.207 0.000 1.080 36 K CB 0.276 32.694 32.500 -0.137 0.000 0.899 36 K HN 0.076 nan 8.250 nan 0.000 0.469 37 P HA -0.092 nan 4.420 nan 0.000 0.264 37 P C -0.219 176.983 177.300 -0.163 0.000 1.183 37 P CA 0.098 63.096 63.100 -0.169 0.000 0.763 37 P CB 0.614 32.235 31.700 -0.132 0.000 0.807 38 K N 1.895 122.153 120.400 -0.237 0.000 2.366 38 K HA 0.038 4.357 4.320 -0.001 0.000 0.198 38 K C 0.577 177.158 176.600 -0.032 0.000 1.044 38 K CA 1.109 57.191 56.287 -0.341 0.000 0.973 38 K CB -0.479 31.337 32.500 -1.140 0.000 0.767 38 K HN 0.651 nan 8.250 nan 0.000 0.475 39 D N -3.167 117.263 120.400 0.050 0.000 2.890 39 D HA 0.123 4.762 4.640 -0.001 0.000 0.306 39 D C 0.637 176.977 176.300 0.066 0.000 1.280 39 D CA 0.020 54.090 54.000 0.116 0.000 0.742 39 D CB 0.044 40.997 40.800 0.255 0.000 1.266 39 D HN -0.146 nan 8.370 nan 0.000 0.433 40 A N 0.285 123.133 122.820 0.047 0.000 1.906 40 A HA -0.287 4.032 4.320 -0.001 0.000 0.222 40 A C 2.059 179.620 177.584 -0.038 0.000 1.282 40 A CA 3.740 55.781 52.037 0.006 0.000 0.675 40 A CB -1.628 17.374 19.000 0.004 0.000 0.838 40 A HN 0.669 nan 8.150 nan 0.000 0.469 41 T N -0.861 113.641 114.554 -0.087 0.000 2.708 41 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 41 T C 1.799 176.379 174.700 -0.201 0.000 1.037 41 T CA 1.566 63.520 62.100 -0.244 0.000 1.146 41 T CB -0.459 68.087 68.868 -0.536 0.000 0.865 41 T HN 0.582 nan 8.240 nan 0.000 0.435 42 D N 0.688 121.056 120.400 -0.053 0.000 2.133 42 D HA -0.093 4.546 4.640 -0.001 0.000 0.195 42 D C 2.392 178.714 176.300 0.036 0.000 0.997 42 D CA 1.148 55.178 54.000 0.049 0.000 0.840 42 D CB -0.123 40.721 40.800 0.073 0.000 0.947 42 D HN 0.267 nan 8.370 nan 0.000 0.452 43 R N -0.347 120.173 120.500 0.033 0.000 2.073 43 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 43 R C 2.699 179.064 176.300 0.109 0.000 1.134 43 R CA 1.407 57.571 56.100 0.106 0.000 0.952 43 R CB -0.668 29.677 30.300 0.075 0.000 0.850 43 R HN 0.303 nan 8.270 nan 0.000 0.433 44 c N 0.034 118.631 118.600 -0.005 0.000 2.349 44 c HA -0.280 4.290 4.570 -0.001 0.000 0.274 44 c C 2.980 177.040 174.090 -0.050 0.000 1.178 44 c CA 0.715 57.006 56.329 -0.065 0.000 1.769 44 c CB -1.193 41.217 42.510 -0.166 0.000 2.047 44 c HN 0.648 nan 8.230 nan 0.000 0.448 45 c N -0.060 118.507 118.600 -0.055 0.000 2.413 45 c HA -0.160 4.410 4.570 -0.001 0.000 0.276 45 c C 2.422 176.551 174.090 0.065 0.000 1.236 45 c CA 1.326 57.641 56.329 -0.024 0.000 1.735 45 c CB -1.755 40.752 42.510 -0.004 0.000 2.031 45 c HN 0.683 nan 8.230 nan 0.000 0.474 46 F N 1.982 121.909 119.950 -0.038 0.000 2.065 46 F HA -0.181 4.347 4.527 0.001 0.000 0.298 46 F C 2.195 177.975 175.800 -0.033 0.000 1.112 46 F CA 2.026 60.009 58.000 -0.028 0.000 1.212 46 F CB -0.844 38.139 39.000 -0.028 0.000 0.975 46 F HN 0.073 nan 8.300 nan 0.000 0.476 47 V N 0.572 120.301 119.914 -0.309 0.000 2.427 47 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 47 V C 2.612 178.534 176.094 -0.287 0.000 1.051 47 V CA 2.193 64.242 62.300 -0.419 0.000 1.048 47 V CB -1.164 30.549 31.823 -0.182 0.000 0.666 47 V HN 0.564 nan 8.190 nan 0.000 0.456 48 H N 0.437 119.340 119.070 -0.277 0.000 2.489 48 H HA -0.120 4.435 4.556 -0.001 0.000 0.293 48 H C 2.247 177.344 175.328 -0.385 0.000 1.066 48 H CA 1.446 57.296 56.048 -0.329 0.000 1.305 48 H CB 0.288 29.839 29.762 -0.351 0.000 1.386 48 H HN 0.425 nan 8.280 nan 0.000 0.551 49 K N -0.347 119.866 120.400 -0.312 0.000 2.021 49 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 49 K C 2.570 179.031 176.600 -0.232 0.000 1.047 49 K CA 1.149 57.281 56.287 -0.258 0.000 0.943 49 K CB 0.033 32.469 32.500 -0.107 0.000 0.725 49 K HN 0.239 nan 8.250 nan 0.000 0.439 50 c N 0.639 119.055 118.600 -0.306 0.000 2.413 50 c HA -0.189 4.380 4.570 -0.001 0.000 0.276 50 c C 2.950 176.941 174.090 -0.165 0.000 1.248 50 c CA 0.238 56.424 56.329 -0.239 0.000 1.742 50 c CB -0.936 41.369 42.510 -0.341 0.000 2.017 50 c HN 0.663 nan 8.230 nan 0.000 0.481 51 c N -0.199 118.281 118.600 -0.201 0.000 2.398 51 c HA -0.174 4.395 4.570 -0.001 0.000 0.276 51 c C 2.612 176.694 174.090 -0.013 0.000 1.222 51 c CA 1.110 57.364 56.329 -0.126 0.000 1.746 51 c CB -1.536 40.874 42.510 -0.167 0.000 2.039 51 c HN 0.660 nan 8.230 nan 0.000 0.470 52 Y N 1.142 121.278 120.300 -0.273 0.000 2.333 52 Y HA 0.040 4.590 4.550 -0.001 0.000 0.290 52 Y C 1.793 177.615 175.900 -0.129 0.000 1.144 52 Y CA 0.982 58.954 58.100 -0.213 0.000 1.228 52 Y CB -0.760 37.551 38.460 -0.248 0.000 0.985 52 Y HN 0.466 nan 8.280 nan 0.000 0.542 58 L N 3.616 124.808 121.223 -0.051 0.000 2.462 58 L HA 0.252 4.592 4.340 -0.001 0.000 0.283 58 L C 0.898 177.735 176.870 -0.056 0.000 1.166 58 L CA 0.124 54.925 54.840 -0.065 0.000 0.964 58 L CB -0.141 41.850 42.059 -0.114 0.000 1.294 58 L HN 0.099 nan 8.230 nan 0.000 0.449 59 T N -3.787 110.745 114.554 -0.037 0.000 3.186 59 T HA 0.170 4.519 4.350 -0.001 0.000 0.257 59 T C 0.609 175.294 174.700 -0.026 0.000 1.029 59 T CA -0.239 61.844 62.100 -0.029 0.000 0.916 59 T CB -0.010 68.846 68.868 -0.020 0.000 1.041 59 T HN 0.580 nan 8.240 nan 0.000 0.562 60 D N 0.719 121.102 120.400 -0.030 0.000 2.562 60 D HA 0.236 4.875 4.640 -0.001 0.000 0.246 60 D C 0.293 176.578 176.300 -0.025 0.000 1.347 60 D CA -0.079 53.908 54.000 -0.022 0.000 0.800 60 D CB 1.311 42.102 40.800 -0.016 0.000 1.111 60 D HN 0.607 nan 8.370 nan 0.000 0.508 68 P HA 0.020 nan 4.420 nan 0.000 0.233 68 P C 1.075 178.284 177.300 -0.152 0.000 1.167 68 P CA 0.570 63.460 63.100 -0.350 0.000 0.770 68 P CB 0.196 31.249 31.700 -1.078 0.000 0.837 69 K N 1.081 121.424 120.400 -0.095 0.000 1.973 69 K HA -0.078 4.241 4.320 -0.001 0.000 0.210 69 K C 1.860 178.409 176.600 -0.085 0.000 1.045 69 K CA 2.528 58.781 56.287 -0.057 0.000 0.937 69 K CB -0.752 31.731 32.500 -0.029 0.000 0.721 69 K HN 0.110 nan 8.250 nan 0.000 0.438 70 T N -1.277 113.249 114.554 -0.047 0.000 3.015 70 T HA 0.156 4.505 4.350 -0.001 0.000 0.250 70 T C 0.002 174.693 174.700 -0.016 0.000 1.057 70 T CA -0.342 61.753 62.100 -0.009 0.000 1.066 70 T CB -0.014 68.869 68.868 0.025 0.000 0.959 70 T HN 0.024 nan 8.240 nan 0.000 0.488 71 D N 3.978 124.357 120.400 -0.036 0.000 2.434 71 D HA 0.187 4.826 4.640 -0.001 0.000 0.252 71 D C 0.097 176.354 176.300 -0.071 0.000 1.185 71 D CA 0.389 54.371 54.000 -0.030 0.000 0.886 71 D CB 0.953 41.742 40.800 -0.018 0.000 1.148 71 D HN 0.482 nan 8.370 nan 0.000 0.483 72 S N 2.435 118.094 115.700 -0.067 0.000 2.429 72 S HA 0.445 4.915 4.470 -0.001 0.000 0.302 72 S C -0.243 174.320 174.600 -0.062 0.000 1.115 72 S CA -0.897 57.207 58.200 -0.159 0.000 1.095 72 S CB 0.581 63.730 63.200 -0.084 0.000 0.987 72 S HN 0.347 nan 8.310 nan 0.000 0.474 73 Y N 0.823 121.181 120.300 0.097 0.000 2.496 73 Y HA 0.803 5.352 4.550 -0.001 0.000 0.325 73 Y C 0.444 176.436 175.900 0.154 0.000 1.271 73 Y CA -1.828 56.332 58.100 0.101 0.000 1.368 73 Y CB -0.017 38.496 38.460 0.087 0.000 1.415 73 Y HN 0.632 nan 8.280 nan 0.000 0.527 74 S N 0.902 116.876 115.700 0.457 0.000 2.451 74 S HA 0.697 5.166 4.470 -0.001 0.000 0.301 74 S C -1.387 173.469 174.600 0.427 0.000 1.116 74 S CA -0.362 58.046 58.200 0.347 0.000 1.093 74 S CB -0.126 63.183 63.200 0.182 0.000 1.017 74 S HN 0.886 nan 8.310 nan 0.000 0.482 75 Y N 1.315 121.752 120.300 0.229 0.000 2.713 75 Y HA 0.769 5.319 4.550 -0.001 0.000 0.335 75 Y C -0.956 175.056 175.900 0.186 0.000 1.222 75 Y CA -0.849 57.364 58.100 0.189 0.000 1.061 75 Y CB 0.542 39.135 38.460 0.222 0.000 1.314 75 Y HN 0.579 nan 8.280 nan 0.000 0.453 76 S N -0.687 115.051 115.700 0.063 0.000 2.819 76 S HA 0.511 4.981 4.470 -0.001 0.000 0.299 76 S C -2.364 172.450 174.600 0.357 0.000 1.192 76 S CA -0.750 57.439 58.200 -0.019 0.000 0.847 76 S CB 1.374 64.602 63.200 0.046 0.000 1.224 76 S HN 0.693 nan 8.310 nan 0.000 0.537 77 W N 2.548 123.854 121.300 0.010 0.000 2.485 77 W HA 0.460 5.119 4.660 -0.001 0.000 0.297 77 W C -0.312 176.233 176.519 0.044 0.000 0.999 77 W CA -0.896 56.492 57.345 0.072 0.000 1.512 77 W CB 0.825 30.327 29.460 0.069 0.000 1.322 77 W HN 0.352 nan 8.180 nan 0.000 0.419 78 K N 3.435 123.876 120.400 0.069 0.000 2.095 78 K HA 0.008 4.327 4.320 -0.001 0.000 0.258 78 K C -0.388 176.196 176.600 -0.028 0.000 1.120 78 K CA 0.521 56.822 56.287 0.024 0.000 1.026 78 K CB -0.414 32.083 32.500 -0.005 0.000 1.256 78 K HN 0.580 nan 8.250 nan 0.000 0.360 79 D N 3.915 124.338 120.400 0.039 0.000 3.400 79 D HA -0.184 4.455 4.640 -0.001 0.000 0.226 79 D C -0.077 176.168 176.300 -0.091 0.000 1.152 79 D CA 0.856 54.870 54.000 0.023 0.000 1.008 79 D CB -0.034 40.769 40.800 0.005 0.000 0.866 79 D HN 0.576 nan 8.370 nan 0.000 0.402 80 K N -2.077 118.251 120.400 -0.120 0.000 3.529 80 K HA -0.187 4.132 4.320 -0.001 0.000 0.313 80 K C -0.035 175.908 176.600 -1.094 0.000 1.316 80 K CA 1.571 57.528 56.287 -0.551 0.000 0.988 80 K CB -2.321 30.055 32.500 -0.207 0.000 1.252 80 K HN 0.502 nan 8.250 nan 0.000 0.438 81 T N 1.403 115.443 114.554 -0.857 0.000 2.812 81 T HA 0.646 4.995 4.350 -0.001 0.000 0.282 81 T C 0.625 174.936 174.700 -0.649 0.000 0.990 81 T CA -0.749 60.929 62.100 -0.704 0.000 0.960 81 T CB 1.554 70.229 68.868 -0.323 0.000 0.948 81 T HN 0.057 nan 8.240 nan 0.000 0.438 82 I N 2.698 122.958 120.570 -0.517 0.000 2.692 82 I HA 0.343 4.512 4.170 -0.001 0.000 0.284 82 I C 0.253 176.397 176.117 0.046 0.000 1.159 82 I CA -0.116 61.173 61.300 -0.019 0.000 1.423 82 I CB 0.604 38.664 38.000 0.100 0.000 1.380 82 I HN 0.322 nan 8.210 nan 0.000 0.580 83 V N 6.454 126.498 119.914 0.215 0.000 2.614 83 V HA 0.242 4.361 4.120 -0.001 0.000 0.281 83 V C 0.190 176.401 176.094 0.195 0.000 1.031 83 V CA -0.513 61.865 62.300 0.130 0.000 0.899 83 V CB 0.797 32.670 31.823 0.083 0.000 1.037 83 V HN 1.077 nan 8.190 nan 0.000 0.456 84 c N 4.152 122.817 118.600 0.108 0.000 7.766 84 c HA 0.422 4.991 4.570 -0.001 0.000 0.281 84 c C 1.853 176.001 174.090 0.097 0.000 1.189 84 c CA 1.227 57.613 56.329 0.094 0.000 2.010 84 c CB -1.117 41.361 42.510 -0.052 0.000 1.795 84 c HN 2.200 nan 8.230 nan 0.000 0.299 85 G N 2.347 111.173 108.800 0.043 0.000 2.515 85 G HA2 0.085 4.045 3.960 -0.001 0.000 0.208 85 G HA3 0.085 4.045 3.960 -0.001 0.000 0.208 85 G C -0.705 174.232 174.900 0.062 0.000 0.737 85 G CA 0.692 45.818 45.100 0.043 0.000 0.987 85 G HN 0.975 nan 8.290 nan 0.000 0.307 86 D N 0.491 120.924 120.400 0.055 0.000 3.145 86 D HA 0.291 4.930 4.640 -0.001 0.000 0.345 86 D C -0.150 176.181 176.300 0.052 0.000 1.391 86 D CA -0.807 53.234 54.000 0.067 0.000 0.930 86 D CB -0.124 40.741 40.800 0.108 0.000 1.451 86 D HN 0.288 nan 8.370 nan 0.000 0.555 87 N N 0.573 119.308 118.700 0.058 0.000 2.467 87 N HA 0.323 5.063 4.740 -0.001 0.000 0.262 87 N C 0.531 176.068 175.510 0.045 0.000 1.234 87 N CA -0.001 53.076 53.050 0.044 0.000 0.952 87 N CB 0.080 38.592 38.487 0.042 0.000 1.158 87 N HN 0.553 nan 8.380 nan 0.000 0.463 88 N N -1.205 117.514 118.700 0.032 0.000 6.259 88 N HA -0.152 4.587 4.740 -0.001 0.000 0.399 88 N C -2.314 173.208 175.510 0.020 0.000 1.019 88 N CA 0.222 53.288 53.050 0.026 0.000 2.057 88 N CB -0.175 38.333 38.487 0.034 0.000 0.704 88 N HN 0.419 nan 8.380 nan 0.000 0.552 89 P HA 0.174 nan 4.420 nan 0.000 0.213 89 P C 1.079 178.377 177.300 -0.003 0.000 1.100 89 P CA 0.420 63.521 63.100 0.002 0.000 0.956 89 P CB -0.065 31.634 31.700 -0.002 0.000 0.843 93 Q N 0.904 120.698 119.800 -0.010 0.000 2.016 93 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 93 Q C 1.739 177.685 176.000 -0.091 0.000 0.978 93 Q CA 2.358 58.124 55.803 -0.063 0.000 0.833 93 Q CB 0.204 28.922 28.738 -0.032 0.000 0.895 93 Q HN 0.455 nan 8.270 nan 0.000 0.427 94 E N 0.414 120.581 120.200 -0.056 0.000 2.065 94 E HA -0.303 4.046 4.350 -0.001 0.000 0.201 94 E C 2.031 178.599 176.600 -0.054 0.000 1.016 94 E CA 1.656 58.026 56.400 -0.050 0.000 0.818 94 E CB -0.581 29.096 29.700 -0.039 0.000 0.749 94 E HN 0.527 nan 8.360 nan 0.000 0.453 95 M N 1.004 120.570 119.600 -0.057 0.000 2.073 95 M HA -0.208 4.271 4.480 -0.001 0.000 0.258 95 M C 2.624 178.871 176.300 -0.087 0.000 1.070 95 M CA 1.886 57.169 55.300 -0.030 0.000 1.103 95 M CB -0.387 32.214 32.600 0.003 0.000 1.321 95 M HN 0.308 nan 8.290 nan 0.000 0.405 96 c N 1.150 119.487 118.600 -0.438 0.000 2.411 96 c HA -0.135 4.434 4.570 -0.001 0.000 0.279 96 c C 2.277 176.098 174.090 -0.448 0.000 1.288 96 c CA 1.512 57.216 56.329 -1.041 0.000 1.764 96 c CB -1.206 40.615 42.510 -1.148 0.000 1.974 96 c HN 0.629 nan 8.230 nan 0.000 0.498 97 E N -0.856 119.208 120.200 -0.227 0.000 2.158 97 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 97 E C 2.251 178.816 176.600 -0.059 0.000 0.982 97 E CA 1.398 57.723 56.400 -0.125 0.000 0.823 97 E CB -0.163 29.484 29.700 -0.087 0.000 0.766 97 E HN 0.736 nan 8.360 nan 0.000 0.468 98 c N 1.382 119.982 118.600 0.001 0.000 2.462 98 c HA -0.109 4.460 4.570 -0.001 0.000 0.278 98 c C 2.245 176.421 174.090 0.144 0.000 1.253 98 c CA 0.549 56.917 56.329 0.064 0.000 1.713 98 c CB -0.711 41.873 42.510 0.123 0.000 2.049 98 c HN 0.438 nan 8.230 nan 0.000 0.477 99 D N 0.631 121.149 120.400 0.196 0.000 2.133 99 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 99 D C 2.136 178.432 176.300 -0.006 0.000 0.997 99 D CA 1.300 55.395 54.000 0.159 0.000 0.840 99 D CB -0.479 40.435 40.800 0.190 0.000 0.947 99 D HN 0.524 nan 8.370 nan 0.000 0.452 100 K N 0.219 120.582 120.400 -0.062 0.000 2.148 100 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 100 K C 1.829 178.392 176.600 -0.062 0.000 1.050 100 K CA 1.018 57.259 56.287 -0.076 0.000 0.942 100 K CB 0.032 32.474 32.500 -0.098 0.000 0.724 100 K HN 0.044 nan 8.250 nan 0.000 0.446 101 A N 0.437 123.230 122.820 -0.046 0.000 2.067 101 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 101 A C 1.994 179.537 177.584 -0.069 0.000 1.156 101 A CA 0.827 52.834 52.037 -0.050 0.000 0.683 101 A CB -0.143 18.835 19.000 -0.037 0.000 0.808 101 A HN 0.214 nan 8.150 nan 0.000 0.455 102 V N -0.606 119.258 119.914 -0.084 0.000 2.379 102 V HA -0.006 4.114 4.120 -0.001 0.000 0.243 102 V C 2.780 178.738 176.094 -0.227 0.000 1.035 102 V CA 1.801 63.983 62.300 -0.197 0.000 1.035 102 V CB -0.368 31.206 31.823 -0.415 0.000 0.673 102 V HN 0.532 nan 8.190 nan 0.000 0.457 103 A N -0.235 122.480 122.820 -0.175 0.000 1.972 103 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 103 A C 2.027 179.551 177.584 -0.100 0.000 1.169 103 A CA 2.172 54.127 52.037 -0.136 0.000 0.635 103 A CB -0.572 18.397 19.000 -0.051 0.000 0.810 103 A HN 0.593 nan 8.150 nan 0.000 0.446 104 I N -1.679 118.838 120.570 -0.088 0.000 2.876 104 I HA -0.142 4.028 4.170 -0.001 0.000 0.264 104 I C 2.466 178.534 176.117 -0.082 0.000 1.204 104 I CA 0.392 61.649 61.300 -0.072 0.000 1.485 104 I CB -0.131 37.830 38.000 -0.066 0.000 1.103 104 I HN 0.534 nan 8.210 nan 0.000 0.446 105 c N 0.576 119.110 118.600 -0.109 0.000 2.541 105 c HA -0.090 4.479 4.570 -0.001 0.000 0.282 105 c C 2.658 176.667 174.090 -0.135 0.000 1.263 105 c CA 0.525 56.787 56.329 -0.112 0.000 1.709 105 c CB -0.779 41.655 42.510 -0.127 0.000 2.097 105 c HN 0.377 nan 8.230 nan 0.000 0.480 106 L N 1.628 122.718 121.223 -0.221 0.000 2.137 106 L HA -0.149 4.190 4.340 -0.001 0.000 0.213 106 L C 2.629 179.429 176.870 -0.116 0.000 1.085 106 L CA 2.329 56.993 54.840 -0.292 0.000 0.760 106 L CB -0.994 40.709 42.059 -0.594 0.000 0.893 106 L HN 0.518 nan 8.230 nan 0.000 0.434 107 R N -0.566 119.882 120.500 -0.086 0.000 2.093 107 R HA -0.125 4.215 4.340 -0.001 0.000 0.224 107 R C 2.072 178.366 176.300 -0.010 0.000 1.101 107 R CA 1.195 57.284 56.100 -0.019 0.000 0.979 107 R CB -0.315 29.975 30.300 -0.016 0.000 0.877 107 R HN 0.199 nan 8.270 nan 0.000 0.441 108 E N 0.413 120.595 120.200 -0.031 0.000 2.268 108 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 108 E C -0.216 176.379 176.600 -0.008 0.000 0.995 108 E CA 0.919 57.306 56.400 -0.021 0.000 0.836 108 E CB 0.163 29.845 29.700 -0.030 0.000 0.763 108 E HN 0.441 nan 8.360 nan 0.000 0.491 109 N N 0.056 118.751 118.700 -0.008 0.000 2.535 109 N HA 0.103 4.842 4.740 -0.001 0.000 0.294 109 N C 0.635 176.175 175.510 0.050 0.000 1.408 109 N CA -0.039 53.017 53.050 0.010 0.000 0.927 109 N CB 0.380 38.861 38.487 -0.010 0.000 1.276 109 N HN 0.138 nan 8.380 nan 0.000 0.505 110 L N 0.640 121.902 121.223 0.066 0.000 2.027 110 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 110 L C 1.312 178.248 176.870 0.110 0.000 1.074 110 L CA 1.496 56.406 54.840 0.116 0.000 0.745 110 L CB -0.163 41.947 42.059 0.084 0.000 0.898 110 L HN 0.202 nan 8.230 nan 0.000 0.433 111 D N -2.671 117.768 120.400 0.064 0.000 2.400 111 D HA -0.152 4.487 4.640 -0.001 0.000 0.242 111 D C 1.208 177.544 176.300 0.060 0.000 1.077 111 D CA 0.709 54.739 54.000 0.050 0.000 0.943 111 D CB -0.139 40.678 40.800 0.029 0.000 0.882 111 D HN 0.032 nan 8.370 nan 0.000 0.529 112 T N -1.799 112.809 114.554 0.090 0.000 3.041 112 T HA 0.031 4.381 4.350 -0.001 0.000 0.276 112 T C -0.479 174.308 174.700 0.145 0.000 0.948 112 T CA -0.579 61.573 62.100 0.086 0.000 0.885 112 T CB -0.291 68.612 68.868 0.058 0.000 1.175 112 T HN 0.187 nan 8.240 nan 0.000 0.529 113 Y N 3.625 123.949 120.300 0.041 0.000 2.810 113 Y HA 0.281 4.831 4.550 -0.000 0.000 0.332 113 Y C 0.194 176.136 175.900 0.069 0.000 1.243 113 Y CA -0.531 57.625 58.100 0.093 0.000 1.537 113 Y CB 0.075 38.562 38.460 0.044 0.000 1.265 113 Y HN 0.081 nan 8.280 nan 0.000 0.572 114 N N 4.655 123.614 118.700 0.431 0.000 2.483 114 N HA 0.221 4.961 4.740 -0.001 0.000 0.267 114 N C 0.079 175.637 175.510 0.080 0.000 0.998 114 N CA -0.636 52.433 53.050 0.032 0.000 0.918 114 N CB 0.949 39.073 38.487 -0.606 0.000 1.215 114 N HN 0.535 nan 8.380 nan 0.000 0.500 115 K N 1.713 122.194 120.400 0.135 0.000 2.360 115 K HA -0.085 4.235 4.320 -0.001 0.000 0.201 115 K C 0.167 176.779 176.600 0.021 0.000 1.046 115 K CA 0.811 57.169 56.287 0.119 0.000 0.940 115 K CB 0.012 32.528 32.500 0.028 0.000 0.748 115 K HN 0.542 nan 8.250 nan 0.000 0.465 116 N N 0.036 118.681 118.700 -0.091 0.000 2.494 116 N HA -0.073 4.667 4.740 -0.001 0.000 0.182 116 N C 1.064 176.662 175.510 0.146 0.000 1.076 116 N CA 0.782 53.828 53.050 -0.006 0.000 0.908 116 N CB -0.031 38.435 38.487 -0.036 0.000 0.967 116 N HN 0.258 nan 8.380 nan 0.000 0.449 117 Y N 0.670 120.811 120.300 -0.266 0.000 2.509 117 Y HA 0.242 4.791 4.550 -0.001 0.000 0.270 117 Y C 2.027 177.608 175.900 -0.532 0.000 1.103 117 Y CA -0.528 57.206 58.100 -0.609 0.000 1.278 117 Y CB -0.429 37.236 38.460 -1.324 0.000 1.087 117 Y HN -0.077 nan 8.280 nan 0.000 0.542 118 K N 0.547 120.832 120.400 -0.191 0.000 2.117 118 K HA -0.194 4.125 4.320 -0.001 0.000 0.215 118 K C 0.009 176.646 176.600 0.061 0.000 1.053 118 K CA 1.719 58.019 56.287 0.021 0.000 0.935 118 K CB -0.140 32.452 32.500 0.153 0.000 0.719 118 K HN 0.079 nan 8.250 nan 0.000 0.460 119 I N 0.706 121.326 120.570 0.083 0.000 2.796 119 I HA 0.063 4.232 4.170 -0.001 0.000 0.279 119 I C -1.093 175.099 176.117 0.125 0.000 1.289 119 I CA -0.692 60.664 61.300 0.094 0.000 1.021 119 I CB 0.401 38.443 38.000 0.070 0.000 1.414 119 I HN -0.002 nan 8.210 nan 0.000 0.562 120 Y N 6.334 126.608 120.300 -0.043 0.000 2.335 120 Y HA 0.321 4.869 4.550 -0.002 0.000 0.331 120 Y C -1.172 174.707 175.900 -0.036 0.000 1.094 120 Y CA -1.201 56.866 58.100 -0.054 0.000 1.253 120 Y CB 0.777 39.162 38.460 -0.126 0.000 1.203 120 Y HN 0.378 nan 8.280 nan 0.000 0.508 121 P HA -0.202 nan 4.420 nan 0.000 0.212 121 P C 0.452 177.658 177.300 -0.158 0.000 0.907 121 P CA 2.290 65.234 63.100 -0.260 0.000 0.993 121 P CB 0.344 31.828 31.700 -0.361 0.000 0.646 122 K N -5.074 115.216 120.400 -0.182 0.000 2.190 122 K HA 0.048 4.367 4.320 -0.001 0.000 0.173 122 K C -2.334 174.218 176.600 -0.079 0.000 2.581 122 K CA 0.010 56.251 56.287 -0.077 0.000 1.287 122 K CB -0.849 31.627 32.500 -0.040 0.000 2.848 122 K HN 0.022 nan 8.250 nan 0.000 0.385 126 c N -0.132 118.478 118.600 0.017 0.000 2.589 126 c HA 0.831 5.400 4.570 -0.001 0.000 0.409 126 c C 0.495 174.585 174.090 -0.001 0.000 1.851 126 c CA -0.454 55.898 56.329 0.038 0.000 1.823 126 c CB 1.596 44.125 42.510 0.032 0.000 1.985 126 c HN 0.322 nan 8.230 nan 0.000 0.472 130 A N 3.436 126.220 122.820 -0.060 0.000 2.462 130 A HA 0.284 4.603 4.320 -0.001 0.000 0.243 130 A C -0.146 177.374 177.584 -0.107 0.000 1.076 130 A CA 0.054 52.028 52.037 -0.105 0.000 0.773 130 A CB 0.083 19.064 19.000 -0.032 0.000 1.010 130 A HN 0.660 nan 8.150 nan 0.000 0.493 131 D N 0.726 120.984 120.400 -0.238 0.000 2.368 131 D HA 0.402 5.042 4.640 -0.001 0.000 0.240 131 D C 0.531 176.869 176.300 0.064 0.000 1.169 131 D CA 0.726 54.643 54.000 -0.138 0.000 0.906 131 D CB 0.816 41.458 40.800 -0.262 0.000 1.187 131 D HN 0.686 nan 8.370 nan 0.000 0.435 132 A N 1.049 123.929 122.820 0.099 0.000 2.401 132 A HA 0.251 4.570 4.320 -0.001 0.000 0.259 132 A C 0.667 178.381 177.584 0.218 0.000 1.103 132 A CA -0.582 51.535 52.037 0.133 0.000 0.789 132 A CB 0.143 19.186 19.000 0.072 0.000 1.035 132 A HN 0.692 nan 8.150 nan 0.000 0.491 133 c N 0.000 118.708 118.600 0.180 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.376 56.329 0.078 0.000 1.963 133 c CB 0.000 42.500 42.510 -0.016 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568