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 1z76_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLWQFGKMIN YVMXGESGVL QYLSYGcYcG LGGQGQPTDA TDRccFVHDc DATA SEQUENCE cYGXXXKVTG cXXXXXDPKI DSYTYSKKNG DVVcGGDDXP cKKQIcEcDR DATA SEQUENCE VATTcFRDNK DTYDIKYWFY GAKXNcQEKS EPc 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 0.000 174.698 174.600 0.163 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 L N 1.288 122.644 121.223 0.221 0.000 2.131 2 L HA 0.133 4.474 4.340 0.001 0.000 0.210 2 L C 1.970 179.037 176.870 0.328 0.000 1.092 2 L CA 1.858 56.889 54.840 0.319 0.000 0.759 2 L CB -0.668 41.564 42.059 0.288 0.000 0.903 2 L HN 0.810 nan 8.230 nan 0.000 0.435 3 W N 0.218 121.585 121.300 0.112 0.000 2.358 3 W HA -0.243 4.418 4.660 0.001 0.000 0.303 3 W C 2.179 178.758 176.519 0.100 0.000 1.208 3 W CA 1.884 59.282 57.345 0.090 0.000 1.274 3 W CB -0.188 29.303 29.460 0.052 0.000 1.138 3 W HN 0.337 nan 8.180 nan 0.000 0.515 4 Q N -0.772 119.174 119.800 0.243 0.000 2.124 4 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 4 Q C 2.161 178.266 176.000 0.175 0.000 0.977 4 Q CA 1.802 57.685 55.803 0.134 0.000 0.850 4 Q CB -0.778 27.888 28.738 -0.121 0.000 0.901 4 Q HN 0.178 nan 8.270 nan 0.000 0.429 5 F N 0.940 120.944 119.950 0.090 0.000 2.171 5 F HA -0.074 4.454 4.527 0.001 0.000 0.300 5 F C 1.967 177.792 175.800 0.042 0.000 1.090 5 F CA 1.580 59.643 58.000 0.105 0.000 1.293 5 F CB -0.727 38.386 39.000 0.188 0.000 1.013 5 F HN -0.004 nan 8.300 nan 0.000 0.486 6 G N 0.400 109.190 108.800 -0.016 0.000 2.404 6 G HA2 -0.211 3.749 3.960 0.001 0.000 0.215 6 G HA3 -0.211 3.749 3.960 0.001 0.000 0.215 6 G C 1.802 176.602 174.900 -0.167 0.000 1.174 6 G CA 0.493 45.489 45.100 -0.174 0.000 0.780 6 G HN 0.177 nan 8.290 nan 0.000 0.537 7 K N -0.065 120.242 120.400 -0.155 0.000 2.147 7 K HA 0.058 4.379 4.320 0.001 0.000 0.205 7 K C 2.323 178.955 176.600 0.054 0.000 1.049 7 K CA 0.709 56.953 56.287 -0.072 0.000 0.936 7 K CB -0.412 32.064 32.500 -0.040 0.000 0.722 7 K HN 0.409 nan 8.250 nan 0.000 0.446 8 M N 0.404 120.035 119.600 0.052 0.000 2.175 8 M HA -0.095 4.386 4.480 0.001 0.000 0.264 8 M C 1.957 178.294 176.300 0.062 0.000 1.063 8 M CA 1.279 56.627 55.300 0.080 0.000 1.119 8 M CB -0.007 32.593 32.600 0.000 0.000 1.377 8 M HN -0.009 nan 8.290 nan 0.000 0.415 9 I N 0.355 120.887 120.570 -0.063 0.000 2.226 9 I HA -0.339 3.832 4.170 0.001 0.000 0.245 9 I C 1.890 177.982 176.117 -0.042 0.000 1.100 9 I CA 1.536 62.772 61.300 -0.106 0.000 1.374 9 I CB -0.611 37.245 38.000 -0.241 0.000 1.057 9 I HN 0.432 nan 8.210 nan 0.000 0.413 10 N N -0.368 118.320 118.700 -0.020 0.000 2.166 10 N HA -0.245 4.496 4.740 0.001 0.000 0.186 10 N C 1.953 177.488 175.510 0.042 0.000 1.019 10 N CA 0.952 54.003 53.050 0.001 0.000 0.856 10 N CB -0.092 38.391 38.487 -0.007 0.000 0.993 10 N HN 0.306 nan 8.380 nan 0.000 0.426 11 Y N 1.732 122.028 120.300 -0.006 0.000 2.145 11 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 11 Y C 2.095 177.997 175.900 0.003 0.000 1.145 11 Y CA 1.218 59.328 58.100 0.017 0.000 1.148 11 Y CB -0.391 38.107 38.460 0.063 0.000 0.981 11 Y HN -0.197 nan 8.280 nan 0.000 0.507 12 V N 0.227 120.122 119.914 -0.031 0.000 2.323 12 V HA -0.187 3.933 4.120 0.001 0.000 0.244 12 V C 1.332 177.347 176.094 -0.132 0.000 1.041 12 V CA 1.143 63.377 62.300 -0.111 0.000 1.025 12 V CB -0.548 31.274 31.823 -0.001 0.000 0.656 12 V HN 0.231 nan 8.190 nan 0.000 0.451 16 E N -0.789 119.390 120.200 -0.034 0.000 2.171 16 E HA -0.146 4.205 4.350 0.001 0.000 0.197 16 E C 2.205 178.796 176.600 -0.015 0.000 0.997 16 E CA 2.661 59.048 56.400 -0.020 0.000 0.810 16 E CB -0.450 nan 29.700 nan 0.000 0.738 16 E HN 1.772 nan 8.360 nan 0.000 0.467 17 S N -1.211 114.474 115.700 -0.026 0.000 2.582 17 S HA 0.429 4.900 4.470 0.001 0.000 0.234 17 S C 2.057 176.651 174.600 -0.009 0.000 0.961 17 S CA 0.613 58.802 58.200 -0.018 0.000 0.953 17 S CB 0.322 63.493 63.200 -0.048 0.000 0.800 17 S HN 0.589 nan 8.310 nan 0.000 0.471 18 G N 2.013 110.816 108.800 0.005 0.000 2.446 18 G HA2 -0.149 3.811 3.960 0.001 0.000 0.217 18 G HA3 -0.149 3.811 3.960 0.001 0.000 0.217 18 G C 1.296 176.241 174.900 0.076 0.000 1.168 18 G CA 1.097 46.231 45.100 0.056 0.000 0.771 18 G HN 0.454 nan 8.290 nan 0.000 0.551 19 V N 0.602 120.529 119.914 0.022 0.000 2.332 19 V HA -0.136 3.985 4.120 0.001 0.000 0.248 19 V C 2.718 178.860 176.094 0.079 0.000 1.055 19 V CA 1.681 63.990 62.300 0.015 0.000 1.038 19 V CB -0.394 31.414 31.823 -0.025 0.000 0.651 19 V HN 0.337 nan 8.190 nan 0.000 0.450 20 L N -0.442 120.854 121.223 0.122 0.000 2.131 20 L HA -0.173 4.168 4.340 0.001 0.000 0.210 20 L C 2.326 179.417 176.870 0.367 0.000 1.092 20 L CA 1.873 56.868 54.840 0.259 0.000 0.759 20 L CB -0.585 41.639 42.059 0.274 0.000 0.903 20 L HN 0.353 nan 8.230 nan 0.000 0.435 21 Q N -2.309 117.565 119.800 0.123 0.000 2.163 21 Q HA -0.094 4.247 4.340 0.001 0.000 0.198 21 Q C 1.530 177.368 176.000 -0.269 0.000 0.954 21 Q CA 1.391 57.126 55.803 -0.113 0.000 0.851 21 Q CB 0.082 28.480 28.738 -0.566 0.000 0.928 21 Q HN 0.565 nan 8.270 nan 0.000 0.459 22 Y N -1.419 118.829 120.300 -0.086 0.000 2.481 22 Y HA 0.049 4.599 4.550 0.001 0.000 0.258 22 Y C 1.337 177.150 175.900 -0.145 0.000 1.103 22 Y CA -0.038 57.908 58.100 -0.257 0.000 1.287 22 Y CB 0.633 38.726 38.460 -0.610 0.000 1.108 22 Y HN 0.035 nan 8.280 nan 0.000 0.529 23 L N -1.072 120.169 121.223 0.029 0.000 2.554 23 L HA 0.128 4.469 4.340 0.001 0.000 0.226 23 L C 0.481 177.332 176.870 -0.031 0.000 1.137 23 L CA 0.641 55.498 54.840 0.028 0.000 0.863 23 L CB -0.143 41.934 42.059 0.031 0.000 0.985 23 L HN -0.074 nan 8.230 nan 0.000 0.451 24 S N -0.583 115.033 115.700 -0.140 0.000 2.496 24 S HA 0.455 4.926 4.470 0.001 0.000 0.221 24 S C -1.588 172.918 174.600 -0.158 0.000 1.260 24 S CA -0.361 57.639 58.200 -0.333 0.000 1.181 24 S CB 0.085 62.696 63.200 -0.983 0.000 1.136 24 S HN 0.126 nan 8.310 nan 0.000 0.467 25 Y N 2.824 123.055 120.300 -0.115 0.000 2.480 25 Y HA 0.512 5.062 4.550 0.001 0.000 0.329 25 Y C 0.308 176.206 175.900 -0.003 0.000 1.127 25 Y CA 0.516 58.594 58.100 -0.036 0.000 1.037 25 Y CB 1.024 39.448 38.460 -0.060 0.000 1.320 25 Y HN 0.930 nan 8.280 nan 0.000 0.446 26 G N 2.238 110.889 108.800 -0.248 0.000 2.574 26 G HA2 -0.326 3.635 3.960 0.001 0.000 0.282 26 G HA3 -0.326 3.635 3.960 0.001 0.000 0.282 26 G C 0.765 175.714 174.900 0.080 0.000 1.257 26 G CA 0.149 45.121 45.100 -0.214 0.000 0.956 26 G HN 1.082 nan 8.290 nan 0.000 0.560 27 c N -1.534 117.110 118.600 0.073 0.000 2.551 27 c HA 0.369 4.940 4.570 0.001 0.000 0.277 27 c C 2.098 176.065 174.090 -0.204 0.000 1.349 27 c CA 1.412 57.737 56.329 -0.008 0.000 1.750 27 c CB -1.004 41.494 42.510 -0.020 0.000 2.058 27 c HN 0.500 nan 8.230 nan 0.000 0.518 28 Y N -1.289 119.091 120.300 0.133 0.000 2.444 28 Y HA 0.229 4.780 4.550 0.001 0.000 0.252 28 Y C 1.424 177.436 175.900 0.187 0.000 1.091 28 Y CA -0.184 58.020 58.100 0.174 0.000 1.276 28 Y CB -0.127 38.471 38.460 0.230 0.000 1.170 28 Y HN 0.106 nan 8.280 nan 0.000 0.517 29 c N 2.396 121.172 118.600 0.294 0.000 2.262 29 c HA 0.711 5.282 4.570 0.001 0.000 0.413 29 c C 1.104 175.299 174.090 0.176 0.000 1.019 29 c CA 0.117 56.605 56.329 0.264 0.000 1.320 29 c CB -1.778 40.888 42.510 0.261 0.000 1.657 29 c HN 0.693 nan 8.230 nan 0.000 0.510 30 G N 1.875 110.783 108.800 0.180 0.000 2.345 30 G HA2 0.266 4.227 3.960 0.001 0.000 0.285 30 G HA3 0.266 4.227 3.960 0.001 0.000 0.285 30 G C -1.529 173.454 174.900 0.138 0.000 1.297 30 G CA -0.897 44.279 45.100 0.127 0.000 0.875 30 G HN 0.337 nan 8.290 nan 0.000 0.506 31 L N 1.038 122.324 121.223 0.105 0.000 2.350 31 L HA 0.524 4.864 4.340 0.001 0.000 0.275 31 L C 1.329 178.238 176.870 0.064 0.000 1.099 31 L CA 0.532 55.433 54.840 0.102 0.000 0.808 31 L CB 0.971 43.085 42.059 0.092 0.000 1.149 31 L HN 1.940 nan 8.230 nan 0.000 0.442 32 G N 2.471 111.311 108.800 0.067 0.000 2.422 32 G HA2 -0.151 3.810 3.960 0.001 0.000 0.290 32 G HA3 -0.151 3.810 3.960 0.001 0.000 0.290 32 G C 0.288 175.171 174.900 -0.029 0.000 1.059 32 G CA -0.044 45.076 45.100 0.032 0.000 1.242 32 G HN 1.031 nan 8.290 nan 0.000 0.520 33 G N -0.035 108.739 108.800 -0.043 0.000 2.444 33 G HA2 0.775 4.736 3.960 0.001 0.000 0.268 33 G HA3 0.775 4.736 3.960 0.001 0.000 0.268 33 G C -0.024 174.687 174.900 -0.316 0.000 1.203 33 G CA 0.322 45.224 45.100 -0.330 0.000 0.835 33 G HN 1.405 nan 8.290 nan 0.000 0.543 34 Q N 0.347 119.837 119.800 -0.517 0.000 2.575 34 Q HA 0.674 5.015 4.340 0.001 0.000 0.290 34 Q C 0.109 176.025 176.000 -0.140 0.000 0.963 34 Q CA -0.597 55.103 55.803 -0.172 0.000 0.783 34 Q CB 1.435 30.139 28.738 -0.056 0.000 1.467 34 Q HN 2.001 nan 8.270 nan 0.000 0.402 35 G N 0.683 109.530 108.800 0.077 0.000 2.527 35 G HA2 -0.184 3.777 3.960 0.001 0.000 0.227 35 G HA3 -0.184 3.777 3.960 0.001 0.000 0.227 35 G C -1.075 173.951 174.900 0.210 0.000 1.291 35 G CA -0.397 44.766 45.100 0.105 0.000 0.904 35 G HN 0.627 nan 8.290 nan 0.000 0.577 36 Q N 0.843 120.722 119.800 0.132 0.000 2.282 36 Q HA 0.491 4.832 4.340 0.001 0.000 0.260 36 Q C -2.247 173.797 176.000 0.073 0.000 0.964 36 Q CA -1.480 54.360 55.803 0.062 0.000 0.880 36 Q CB 1.684 30.419 28.738 -0.005 0.000 1.286 36 Q HN 0.331 nan 8.270 nan 0.000 0.445 37 P HA -0.044 nan 4.420 nan 0.000 0.265 37 P C 0.730 177.962 177.300 -0.113 0.000 1.193 37 P CA 0.369 63.449 63.100 -0.033 0.000 0.765 37 P CB 0.691 32.270 31.700 -0.202 0.000 0.823 38 T N -1.342 113.084 114.554 -0.213 0.000 2.896 38 T HA -0.013 4.337 4.350 0.001 0.000 0.263 38 T C 0.503 174.964 174.700 -0.398 0.000 1.050 38 T CA 1.047 62.866 62.100 -0.469 0.000 1.140 38 T CB -0.334 67.840 68.868 -1.156 0.000 0.877 38 T HN 0.553 nan 8.240 nan 0.000 0.457 39 D N -0.646 119.600 120.400 -0.256 0.000 2.946 39 D HA 0.569 5.210 4.640 0.001 0.000 0.337 39 D C 1.291 177.587 176.300 -0.007 0.000 1.332 39 D CA -0.146 53.797 54.000 -0.095 0.000 0.935 39 D CB 0.860 41.639 40.800 -0.035 0.000 1.440 39 D HN 0.088 nan 8.370 nan 0.000 0.540 40 A N -0.225 122.619 122.820 0.039 0.000 1.877 40 A HA -0.057 4.264 4.320 0.001 0.000 0.216 40 A C 2.004 179.651 177.584 0.104 0.000 1.186 40 A CA 2.604 54.678 52.037 0.062 0.000 0.620 40 A CB -1.374 17.665 19.000 0.066 0.000 0.822 40 A HN 0.601 nan 8.150 nan 0.000 0.443 41 T N -0.211 114.415 114.554 0.121 0.000 2.746 41 T HA -0.155 4.196 4.350 0.001 0.000 0.267 41 T C 1.708 176.523 174.700 0.191 0.000 1.039 41 T CA 1.749 63.933 62.100 0.139 0.000 1.142 41 T CB -0.416 68.410 68.868 -0.070 0.000 0.866 41 T HN 0.554 nan 8.240 nan 0.000 0.444 42 D N 0.543 121.062 120.400 0.198 0.000 2.178 42 D HA -0.060 4.581 4.640 0.001 0.000 0.201 42 D C 2.260 178.679 176.300 0.198 0.000 0.980 42 D CA 0.824 54.962 54.000 0.230 0.000 0.842 42 D CB -0.137 40.743 40.800 0.133 0.000 0.948 42 D HN 0.242 nan 8.370 nan 0.000 0.472 43 R N -0.658 119.915 120.500 0.121 0.000 2.115 43 R HA -0.060 4.281 4.340 0.001 0.000 0.230 43 R C 2.150 178.545 176.300 0.158 0.000 1.111 43 R CA 1.160 57.321 56.100 0.101 0.000 0.976 43 R CB -0.324 29.993 30.300 0.029 0.000 0.870 43 R HN 0.242 nan 8.270 nan 0.000 0.445 44 c N -0.581 118.121 118.600 0.170 0.000 2.425 44 c HA -0.115 4.455 4.570 0.001 0.000 0.277 44 c C 2.756 176.940 174.090 0.155 0.000 1.280 44 c CA 0.351 56.760 56.329 0.134 0.000 1.744 44 c CB -0.936 41.669 42.510 0.159 0.000 1.989 44 c HN 0.664 nan 8.230 nan 0.000 0.491 45 c N -0.223 118.542 118.600 0.275 0.000 2.450 45 c HA -0.050 4.521 4.570 0.001 0.000 0.279 45 c C 2.406 176.630 174.090 0.224 0.000 1.335 45 c CA 0.537 57.038 56.329 0.287 0.000 1.749 45 c CB -1.594 41.144 42.510 0.380 0.000 1.963 45 c HN 0.678 nan 8.230 nan 0.000 0.501 46 F N 1.799 121.744 119.950 -0.008 0.000 2.102 46 F HA -0.143 4.385 4.527 0.001 0.000 0.298 46 F C 2.237 177.952 175.800 -0.141 0.000 1.105 46 F CA 1.773 59.628 58.000 -0.242 0.000 1.239 46 F CB -0.567 38.142 39.000 -0.483 0.000 0.991 46 F HN 0.014 nan 8.300 nan 0.000 0.474 47 V N 0.593 120.468 119.914 -0.065 0.000 2.392 47 V HA -0.357 3.764 4.120 0.001 0.000 0.249 47 V C 2.601 178.581 176.094 -0.190 0.000 1.059 47 V CA 2.368 64.576 62.300 -0.154 0.000 1.051 47 V CB -1.103 30.704 31.823 -0.026 0.000 0.658 47 V HN 0.557 nan 8.190 nan 0.000 0.455 48 H N -0.554 118.372 119.070 -0.241 0.000 2.387 48 H HA -0.173 4.384 4.556 0.001 0.000 0.299 48 H C 2.199 177.255 175.328 -0.454 0.000 1.090 48 H CA 1.763 57.595 56.048 -0.361 0.000 1.332 48 H CB 0.063 29.617 29.762 -0.346 0.000 1.386 48 H HN 0.414 nan 8.280 nan 0.000 0.516 49 D N 0.097 120.319 120.400 -0.297 0.000 2.117 49 D HA -0.108 4.533 4.640 0.001 0.000 0.198 49 D C 2.365 178.508 176.300 -0.260 0.000 0.982 49 D CA 0.914 54.768 54.000 -0.243 0.000 0.828 49 D CB -0.221 40.520 40.800 -0.098 0.000 0.967 49 D HN 0.381 nan 8.370 nan 0.000 0.464 50 c N 0.153 118.534 118.600 -0.364 0.000 2.435 50 c HA -0.099 4.472 4.570 0.001 0.000 0.279 50 c C 3.026 176.996 174.090 -0.201 0.000 1.321 50 c CA 0.029 56.174 56.329 -0.307 0.000 1.752 50 c CB -1.115 41.150 42.510 -0.408 0.000 1.959 50 c HN 0.514 nan 8.230 nan 0.000 0.500 51 c N -0.117 118.345 118.600 -0.229 0.000 2.446 51 c HA -0.111 4.460 4.570 0.001 0.000 0.277 51 c C 2.654 176.704 174.090 -0.067 0.000 1.275 51 c CA 0.947 57.173 56.329 -0.172 0.000 1.727 51 c CB -1.449 40.924 42.510 -0.228 0.000 2.010 51 c HN 0.646 nan 8.230 nan 0.000 0.486 52 Y N 1.417 121.552 120.300 -0.275 0.000 2.293 52 Y HA 0.139 4.689 4.550 0.001 0.000 0.291 52 Y C 2.084 177.899 175.900 -0.142 0.000 1.137 52 Y CA 0.535 58.501 58.100 -0.224 0.000 1.202 52 Y CB -1.572 36.740 38.460 -0.247 0.000 0.990 52 Y HN 0.425 nan 8.280 nan 0.000 0.537 58 V N 3.012 122.904 119.914 -0.038 0.000 2.427 58 V HA 0.057 4.178 4.120 0.001 0.000 0.268 58 V C 1.296 177.362 176.094 -0.046 0.000 1.046 58 V CA 0.785 63.055 62.300 -0.050 0.000 0.970 58 V CB 0.903 32.678 31.823 -0.080 0.000 1.001 58 V HN 0.436 nan 8.190 nan 0.000 0.476 59 T N 0.360 114.892 114.554 -0.037 0.000 3.010 59 T HA 0.190 4.541 4.350 0.001 0.000 0.257 59 T C 1.156 175.839 174.700 -0.028 0.000 1.020 59 T CA 0.599 62.680 62.100 -0.031 0.000 0.938 59 T CB 0.509 69.363 68.868 -0.023 0.000 1.049 59 T HN 0.692 nan 8.240 nan 0.000 0.522 60 G N 0.927 109.709 108.800 -0.030 0.000 3.839 60 G HA2 0.467 4.428 3.960 0.001 0.000 0.286 60 G HA3 0.467 4.428 3.960 0.001 0.000 0.286 60 G C 0.222 175.106 174.900 -0.027 0.000 1.005 60 G CA 0.145 45.230 45.100 -0.025 0.000 0.824 60 G HN 0.831 nan 8.290 nan 0.000 0.489 68 P HA -0.098 nan 4.420 nan 0.000 0.219 68 P C 1.252 178.391 177.300 -0.268 0.000 1.146 68 P CA 0.931 63.746 63.100 -0.474 0.000 0.808 68 P CB 0.467 31.458 31.700 -1.182 0.000 0.779 69 K N 0.002 120.319 120.400 -0.139 0.000 2.076 69 K HA -0.051 4.270 4.320 0.001 0.000 0.204 69 K C 1.812 178.422 176.600 0.018 0.000 1.051 69 K CA 1.331 57.613 56.287 -0.009 0.000 0.949 69 K CB -0.160 32.354 32.500 0.023 0.000 0.726 69 K HN 0.186 nan 8.250 nan 0.000 0.443 70 I N -2.574 117.990 120.570 -0.009 0.000 4.187 70 I HA 0.227 4.398 4.170 0.001 0.000 0.326 70 I C -0.487 175.622 176.117 -0.014 0.000 1.302 70 I CA -0.474 60.825 61.300 -0.001 0.000 1.196 70 I CB 0.338 38.337 38.000 -0.003 0.000 1.095 70 I HN -0.235 nan 8.210 nan 0.000 0.411 71 D N 2.925 123.311 120.400 -0.023 0.000 2.308 71 D HA 0.280 4.920 4.640 0.001 0.000 0.251 71 D C -0.259 176.025 176.300 -0.025 0.000 1.127 71 D CA 0.221 54.211 54.000 -0.017 0.000 0.876 71 D CB 1.714 42.508 40.800 -0.010 0.000 1.176 71 D HN 0.143 nan 8.370 nan 0.000 0.446 72 S N 1.611 117.289 115.700 -0.037 0.000 2.537 72 S HA 0.345 4.816 4.470 0.001 0.000 0.275 72 S C -0.167 174.423 174.600 -0.017 0.000 1.272 72 S CA -0.673 57.472 58.200 -0.091 0.000 1.050 72 S CB 0.353 63.519 63.200 -0.056 0.000 0.961 72 S HN 0.353 nan 8.310 nan 0.000 0.496 73 Y N -0.053 120.302 120.300 0.092 0.000 2.732 73 Y HA 0.819 5.370 4.550 0.001 0.000 0.327 73 Y C 0.009 175.993 175.900 0.140 0.000 1.162 73 Y CA -1.502 56.653 58.100 0.092 0.000 1.238 73 Y CB -0.072 38.431 38.460 0.072 0.000 1.443 73 Y HN 0.350 nan 8.280 nan 0.000 0.584 74 T N 1.920 116.742 114.554 0.446 0.000 2.812 74 T HA 0.532 4.882 4.350 0.001 0.000 0.282 74 T C -1.635 173.301 174.700 0.393 0.000 0.990 74 T CA -0.574 61.715 62.100 0.314 0.000 0.960 74 T CB 0.141 69.101 68.868 0.154 0.000 0.948 74 T HN 0.717 nan 8.240 nan 0.000 0.438 75 Y N 0.684 121.081 120.300 0.163 0.000 2.625 75 Y HA 0.833 5.384 4.550 0.001 0.000 0.338 75 Y C -0.375 175.548 175.900 0.039 0.000 1.123 75 Y CA -1.103 57.059 58.100 0.103 0.000 1.046 75 Y CB 1.161 39.714 38.460 0.154 0.000 1.299 75 Y HN 0.690 nan 8.280 nan 0.000 0.464 76 S N 0.658 116.356 115.700 -0.003 0.000 2.800 76 S HA 0.768 5.239 4.470 0.001 0.000 0.293 76 S C -1.936 172.636 174.600 -0.046 0.000 1.209 76 S CA -1.319 56.806 58.200 -0.125 0.000 0.884 76 S CB 1.919 65.068 63.200 -0.086 0.000 1.244 76 S HN 0.659 nan 8.310 nan 0.000 0.540 77 K N 0.149 120.501 120.400 -0.079 0.000 2.371 77 K HA 0.727 5.047 4.320 0.001 0.000 0.251 77 K C -1.352 175.250 176.600 0.005 0.000 0.934 77 K CA -0.532 55.728 56.287 -0.045 0.000 0.798 77 K CB 2.036 34.466 32.500 -0.116 0.000 1.204 77 K HN 0.624 nan 8.250 nan 0.000 0.427 78 K N 1.952 122.375 120.400 0.038 0.000 2.581 78 K HA 0.251 4.572 4.320 0.001 0.000 0.249 78 K C -1.024 175.607 176.600 0.053 0.000 0.966 78 K CA -0.463 55.846 56.287 0.038 0.000 0.811 78 K CB 0.818 33.334 32.500 0.027 0.000 1.223 78 K HN 0.663 nan 8.250 nan 0.000 0.438 79 N N 2.434 121.164 118.700 0.050 0.000 2.725 79 N HA -0.237 4.503 4.740 0.001 0.000 0.249 79 N C 0.485 176.036 175.510 0.067 0.000 1.103 79 N CA 1.699 54.778 53.050 0.048 0.000 0.707 79 N CB -0.859 37.648 38.487 0.034 0.000 1.043 79 N HN 1.042 nan 8.380 nan 0.000 0.553 80 G N -2.125 106.740 108.800 0.107 0.000 2.176 80 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 80 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 80 G C -0.479 174.539 174.900 0.196 0.000 0.979 80 G CA 0.366 45.557 45.100 0.152 0.000 0.641 80 G HN 0.500 nan 8.290 nan 0.000 0.530 81 D N 0.084 120.576 120.400 0.153 0.000 2.198 81 D HA 0.538 5.179 4.640 0.001 0.000 0.247 81 D C 0.508 176.895 176.300 0.144 0.000 1.010 81 D CA -0.483 53.603 54.000 0.145 0.000 0.880 81 D CB 2.202 43.048 40.800 0.078 0.000 1.209 81 D HN 0.081 nan 8.370 nan 0.000 0.451 82 V N 1.397 121.400 119.914 0.147 0.000 2.637 82 V HA 0.194 4.314 4.120 0.001 0.000 0.296 82 V C 0.322 176.463 176.094 0.079 0.000 1.046 82 V CA -0.221 62.148 62.300 0.116 0.000 1.066 82 V CB 1.354 33.246 31.823 0.115 0.000 0.968 82 V HN 0.262 nan 8.190 nan 0.000 0.483 83 V N 3.774 123.741 119.914 0.088 0.000 2.588 83 V HA 0.363 4.484 4.120 0.001 0.000 0.304 83 V C -0.215 175.930 176.094 0.084 0.000 1.042 83 V CA -0.631 61.706 62.300 0.061 0.000 0.877 83 V CB 1.868 33.718 31.823 0.044 0.000 0.996 83 V HN 0.970 nan 8.190 nan 0.000 0.425 84 c N 3.837 122.462 118.600 0.041 0.000 2.388 84 c HA 0.884 5.455 4.570 0.001 0.000 0.362 84 c C 1.142 175.256 174.090 0.040 0.000 1.266 84 c CA 0.187 56.538 56.329 0.036 0.000 2.028 84 c CB 0.229 42.707 42.510 -0.054 0.000 2.440 84 c HN 1.142 nan 8.230 nan 0.000 0.547 85 G N 0.824 109.665 108.800 0.069 0.000 3.247 85 G HA2 0.833 4.793 3.960 0.001 0.000 0.199 85 G HA3 0.833 4.793 3.960 0.001 0.000 0.199 85 G C -0.160 174.774 174.900 0.057 0.000 1.172 85 G CA 0.162 45.294 45.100 0.053 0.000 0.844 85 G HN 1.655 nan 8.290 nan 0.000 0.619 86 G N -0.622 108.208 108.800 0.050 0.000 2.756 86 G HA2 0.200 4.161 3.960 0.001 0.000 0.678 86 G HA3 0.200 4.161 3.960 0.001 0.000 0.678 86 G C 0.110 175.029 174.900 0.031 0.000 1.349 86 G CA 0.740 45.868 45.100 0.047 0.000 0.847 86 G HN 1.422 nan 8.290 nan 0.000 0.548 87 D N -0.534 119.883 120.400 0.027 0.000 2.363 87 D HA 0.241 4.881 4.640 0.001 0.000 0.214 87 D C 0.409 176.718 176.300 0.015 0.000 1.093 87 D CA 0.715 54.725 54.000 0.018 0.000 0.837 87 D CB 0.502 41.310 40.800 0.014 0.000 0.948 87 D HN 0.484 nan 8.370 nan 0.000 0.507 91 c N 1.085 119.681 118.600 -0.007 0.000 2.446 91 c HA -0.012 4.558 4.570 0.001 0.000 0.277 91 c C 2.261 176.347 174.090 -0.008 0.000 1.275 91 c CA 1.578 57.899 56.329 -0.013 0.000 1.727 91 c CB -0.595 41.907 42.510 -0.014 0.000 2.010 91 c HN 0.272 nan 8.230 nan 0.000 0.486 92 K N 0.410 120.820 120.400 0.017 0.000 2.097 92 K HA -0.152 4.169 4.320 0.001 0.000 0.205 92 K C 2.217 178.833 176.600 0.027 0.000 1.050 92 K CA 1.309 57.631 56.287 0.057 0.000 0.938 92 K CB -0.221 32.338 32.500 0.097 0.000 0.718 92 K HN 0.476 nan 8.250 nan 0.000 0.442 93 K N 1.357 121.755 120.400 -0.002 0.000 2.147 93 K HA -0.216 4.105 4.320 0.001 0.000 0.205 93 K C 2.244 178.789 176.600 -0.092 0.000 1.049 93 K CA 1.305 57.563 56.287 -0.047 0.000 0.936 93 K CB 0.104 32.590 32.500 -0.024 0.000 0.722 93 K HN 0.127 nan 8.250 nan 0.000 0.446 94 Q N 0.583 120.343 119.800 -0.066 0.000 2.084 94 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 94 Q C 1.949 177.895 176.000 -0.090 0.000 0.978 94 Q CA 1.536 57.296 55.803 -0.070 0.000 0.844 94 Q CB -0.032 28.676 28.738 -0.050 0.000 0.898 94 Q HN 0.384 nan 8.270 nan 0.000 0.426 95 I N 0.055 120.571 120.570 -0.091 0.000 2.226 95 I HA -0.315 3.856 4.170 0.001 0.000 0.245 95 I C 2.729 178.711 176.117 -0.225 0.000 1.100 95 I CA 0.684 61.933 61.300 -0.087 0.000 1.374 95 I CB -0.439 37.549 38.000 -0.020 0.000 1.057 95 I HN 0.444 nan 8.210 nan 0.000 0.413 96 c N 1.172 119.471 118.600 -0.502 0.000 2.429 96 c HA -0.156 4.415 4.570 0.001 0.000 0.277 96 c C 2.842 176.688 174.090 -0.407 0.000 1.262 96 c CA 1.147 56.946 56.329 -0.883 0.000 1.733 96 c CB -0.918 41.094 42.510 -0.831 0.000 2.010 96 c HN 0.440 nan 8.230 nan 0.000 0.483 97 E N -0.122 119.933 120.200 -0.241 0.000 2.110 97 E HA -0.168 4.183 4.350 0.001 0.000 0.193 97 E C 2.269 178.795 176.600 -0.123 0.000 0.988 97 E CA 1.542 57.853 56.400 -0.149 0.000 0.804 97 E CB -0.633 29.003 29.700 -0.106 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.245 119.778 118.600 -0.112 0.000 2.432 98 c HA -0.136 4.435 4.570 0.001 0.000 0.277 98 c C 2.261 176.314 174.090 -0.062 0.000 1.249 98 c CA 0.675 56.939 56.329 -0.108 0.000 1.725 98 c CB -0.807 41.620 42.510 -0.138 0.000 2.028 98 c HN 0.395 nan 8.230 nan 0.000 0.477 99 D N 0.103 120.459 120.400 -0.073 0.000 2.117 99 D HA -0.119 4.522 4.640 0.001 0.000 0.197 99 D C 2.306 178.601 176.300 -0.010 0.000 0.987 99 D CA 0.932 54.895 54.000 -0.061 0.000 0.829 99 D CB -0.532 40.273 40.800 0.008 0.000 0.961 99 D HN 0.472 nan 8.370 nan 0.000 0.460 100 R N 0.674 121.129 120.500 -0.075 0.000 2.073 100 R HA -0.108 4.233 4.340 0.001 0.000 0.234 100 R C 2.075 178.326 176.300 -0.082 0.000 1.134 100 R CA 1.020 57.080 56.100 -0.067 0.000 0.952 100 R CB -0.283 29.970 30.300 -0.078 0.000 0.850 100 R HN 0.030 nan 8.270 nan 0.000 0.433 101 V N 1.100 120.957 119.914 -0.094 0.000 2.407 101 V HA -0.226 3.895 4.120 0.001 0.000 0.248 101 V C 2.474 178.460 176.094 -0.180 0.000 1.055 101 V CA 1.880 64.113 62.300 -0.110 0.000 1.049 101 V CB -0.669 31.099 31.823 -0.092 0.000 0.662 101 V HN 0.542 nan 8.190 nan 0.000 0.455 102 A N -0.842 121.840 122.820 -0.230 0.000 1.930 102 A HA -0.210 4.111 4.320 0.001 0.000 0.217 102 A C 2.405 179.499 177.584 -0.818 0.000 1.175 102 A CA 2.326 54.069 52.037 -0.490 0.000 0.627 102 A CB -0.876 17.825 19.000 -0.499 0.000 0.815 102 A HN 0.455 nan 8.150 nan 0.000 0.443 103 T N 0.139 114.410 114.554 -0.471 0.000 2.788 103 T HA -0.141 4.209 4.350 0.001 0.000 0.268 103 T C 2.180 176.733 174.700 -0.244 0.000 1.044 103 T CA 2.314 64.209 62.100 -0.342 0.000 1.139 103 T CB -0.498 68.308 68.868 -0.104 0.000 0.867 103 T HN 0.838 nan 8.240 nan 0.000 0.454 104 T N -1.023 113.418 114.554 -0.187 0.000 2.904 104 T HA -0.091 4.260 4.350 0.001 0.000 0.267 104 T C 2.281 176.915 174.700 -0.110 0.000 1.059 104 T CA 1.115 63.147 62.100 -0.113 0.000 1.137 104 T CB -1.188 67.634 68.868 -0.076 0.000 0.879 104 T HN 0.449 nan 8.240 nan 0.000 0.467 105 c N 0.469 118.963 118.600 -0.176 0.000 2.440 105 c HA 0.072 4.643 4.570 0.001 0.000 0.278 105 c C 2.329 176.427 174.090 0.013 0.000 1.295 105 c CA 0.110 56.377 56.329 -0.104 0.000 1.738 105 c CB -1.973 40.455 42.510 -0.138 0.000 1.987 105 c HN 0.519 nan 8.230 nan 0.000 0.492 106 F N 1.289 121.164 119.950 -0.125 0.000 2.102 106 F HA -0.028 4.500 4.527 0.001 0.000 0.298 106 F C 2.617 178.332 175.800 -0.141 0.000 1.105 106 F CA 1.773 59.651 58.000 -0.203 0.000 1.239 106 F CB -1.349 37.314 39.000 -0.562 0.000 0.991 106 F HN 0.258 nan 8.300 nan 0.000 0.474 107 R N 0.399 120.927 120.500 0.046 0.000 2.075 107 R HA -0.145 4.196 4.340 0.001 0.000 0.232 107 R C 1.723 178.036 176.300 0.022 0.000 1.126 107 R CA 1.729 57.834 56.100 0.008 0.000 0.963 107 R CB -0.306 29.980 30.300 -0.025 0.000 0.858 107 R HN 0.090 nan 8.270 nan 0.000 0.435 108 D N 0.032 120.444 120.400 0.021 0.000 2.219 108 D HA -0.096 4.544 4.640 0.001 0.000 0.205 108 D C 0.656 176.982 176.300 0.043 0.000 0.970 108 D CA 0.968 54.981 54.000 0.022 0.000 0.851 108 D CB -0.070 40.737 40.800 0.010 0.000 0.943 108 D HN 0.279 nan 8.370 nan 0.000 0.488 109 N N 0.127 118.870 118.700 0.073 0.000 2.214 109 N HA 0.004 4.745 4.740 0.001 0.000 0.214 109 N C 1.304 176.881 175.510 0.112 0.000 1.132 109 N CA -0.093 53.012 53.050 0.091 0.000 0.856 109 N CB 0.853 39.406 38.487 0.110 0.000 1.020 109 N HN 0.162 nan 8.380 nan 0.000 0.509 110 K N 1.264 121.724 120.400 0.099 0.000 2.160 110 K HA -0.148 4.173 4.320 0.001 0.000 0.206 110 K C 0.642 177.295 176.600 0.090 0.000 1.047 110 K CA 1.319 57.665 56.287 0.100 0.000 0.930 110 K CB 0.230 32.760 32.500 0.049 0.000 0.720 110 K HN 0.021 nan 8.250 nan 0.000 0.450 111 D N -0.214 120.226 120.400 0.068 0.000 2.221 111 D HA -0.125 4.515 4.640 0.001 0.000 0.204 111 D C 1.539 177.887 176.300 0.079 0.000 0.982 111 D CA 1.685 55.720 54.000 0.058 0.000 0.857 111 D CB -0.043 40.782 40.800 0.042 0.000 0.934 111 D HN 0.459 nan 8.370 nan 0.000 0.475 112 T N -2.933 111.683 114.554 0.103 0.000 3.105 112 T HA 0.012 4.363 4.350 0.001 0.000 0.253 112 T C 0.556 175.351 174.700 0.158 0.000 1.047 112 T CA -0.677 61.491 62.100 0.113 0.000 0.944 112 T CB -0.556 68.368 68.868 0.093 0.000 1.016 112 T HN -0.038 nan 8.240 nan 0.000 0.544 113 Y N 2.734 123.063 120.300 0.048 0.000 2.610 113 Y HA 0.353 4.904 4.550 0.001 0.000 0.332 113 Y C -0.182 175.773 175.900 0.092 0.000 1.201 113 Y CA -0.281 57.851 58.100 0.052 0.000 1.465 113 Y CB 0.374 38.788 38.460 -0.075 0.000 1.283 113 Y HN 0.147 nan 8.280 nan 0.000 0.563 114 D N 5.699 126.070 120.400 -0.048 0.000 2.593 114 D HA 0.195 4.836 4.640 0.001 0.000 0.251 114 D C 0.632 176.863 176.300 -0.115 0.000 1.140 114 D CA -0.390 53.589 54.000 -0.035 0.000 0.855 114 D CB 1.122 41.886 40.800 -0.060 0.000 1.267 114 D HN 0.713 nan 8.370 nan 0.000 0.532 115 I N 2.945 123.517 120.570 0.003 0.000 2.530 115 I HA -0.204 3.967 4.170 0.001 0.000 0.257 115 I C 2.386 178.533 176.117 0.051 0.000 1.179 115 I CA 0.807 62.168 61.300 0.101 0.000 1.440 115 I CB 0.033 38.101 38.000 0.114 0.000 1.087 115 I HN 0.390 nan 8.210 nan 0.000 0.440 116 K N 0.628 120.924 120.400 -0.173 0.000 2.209 116 K HA -0.195 4.126 4.320 0.001 0.000 0.204 116 K C 1.477 177.846 176.600 -0.385 0.000 1.048 116 K CA 1.548 57.653 56.287 -0.304 0.000 0.940 116 K CB 0.022 32.222 32.500 -0.500 0.000 0.729 116 K HN 0.298 nan 8.250 nan 0.000 0.451 117 Y N -1.432 118.664 120.300 -0.339 0.000 2.462 117 Y HA 0.076 4.627 4.550 0.001 0.000 0.261 117 Y C 0.243 175.780 175.900 -0.605 0.000 1.146 117 Y CA -0.880 56.771 58.100 -0.748 0.000 1.283 117 Y CB -0.275 37.411 38.460 -1.290 0.000 1.090 117 Y HN 0.136 nan 8.280 nan 0.000 0.526 118 W N 1.153 122.303 121.300 -0.251 0.000 2.368 118 W HA 0.287 4.948 4.660 0.001 0.000 0.316 118 W C -0.432 176.233 176.519 0.244 0.000 1.375 118 W CA -1.021 56.371 57.345 0.077 0.000 1.261 118 W CB -0.278 29.326 29.460 0.240 0.000 1.298 118 W HN 0.175 nan 8.180 nan 0.000 0.539 119 F N 4.880 124.798 119.950 -0.053 0.000 3.074 119 F HA -0.338 4.190 4.527 0.002 0.000 0.287 119 F C 0.220 176.020 175.800 0.000 0.000 0.932 119 F CA 0.589 58.511 58.000 -0.130 0.000 0.995 119 F CB -2.489 36.294 39.000 -0.362 0.000 0.966 119 F HN 0.374 nan 8.300 nan 0.000 0.721 120 Y N 1.354 121.650 120.300 -0.007 0.000 2.610 120 Y HA 0.416 4.967 4.550 0.001 0.000 0.332 120 Y C 1.166 177.061 175.900 -0.008 0.000 1.201 120 Y CA 0.009 58.105 58.100 -0.007 0.000 1.465 120 Y CB 0.508 38.953 38.460 -0.024 0.000 1.283 120 Y HN 0.212 nan 8.280 nan 0.000 0.563 121 G N 3.377 112.047 108.800 -0.217 0.000 2.467 121 G HA2 0.393 4.354 3.960 0.001 0.000 0.257 121 G HA3 0.393 4.354 3.960 0.001 0.000 0.257 121 G C 0.607 175.356 174.900 -0.253 0.000 1.227 121 G CA -0.137 44.843 45.100 -0.202 0.000 0.835 121 G HN 1.037 nan 8.290 nan 0.000 0.556 122 A N 2.060 124.800 122.820 -0.133 0.000 2.019 122 A HA 0.036 4.357 4.320 0.001 0.000 0.219 122 A C 1.665 179.175 177.584 -0.124 0.000 1.164 122 A CA 1.035 53.007 52.037 -0.109 0.000 0.644 122 A CB -0.219 18.743 19.000 -0.064 0.000 0.805 122 A HN 0.665 nan 8.150 nan 0.000 0.449 126 c N 1.326 119.882 118.600 -0.074 0.000 2.660 126 c HA 0.304 4.875 4.570 0.001 0.000 0.265 126 c C 1.152 175.229 174.090 -0.020 0.000 1.573 126 c CA -0.296 56.022 56.329 -0.017 0.000 1.751 126 c CB -0.897 41.595 42.510 -0.030 0.000 3.033 126 c HN 0.358 nan 8.230 nan 0.000 0.511 127 Q N 0.865 120.655 119.800 -0.016 0.000 2.246 127 Q HA 0.090 4.431 4.340 0.001 0.000 0.202 127 Q C 0.822 176.825 176.000 0.005 0.000 0.883 127 Q CA 0.169 55.966 55.803 -0.009 0.000 0.952 127 Q CB 0.670 29.398 28.738 -0.017 0.000 1.078 127 Q HN 0.751 nan 8.270 nan 0.000 0.493 128 E N 1.869 122.078 120.200 0.015 0.000 2.369 128 E HA 0.074 4.425 4.350 0.001 0.000 0.255 128 E C -0.488 176.132 176.600 0.032 0.000 1.172 128 E CA -0.573 55.841 56.400 0.022 0.000 0.932 128 E CB 0.708 30.424 29.700 0.026 0.000 1.040 128 E HN -0.002 nan 8.360 nan 0.000 0.454 129 K N 0.790 121.210 120.400 0.033 0.000 2.401 129 K HA 0.145 4.466 4.320 0.001 0.000 0.278 129 K C -0.754 175.884 176.600 0.064 0.000 1.018 129 K CA -0.271 56.042 56.287 0.043 0.000 0.981 129 K CB 1.010 33.531 32.500 0.035 0.000 0.933 129 K HN 0.159 nan 8.250 nan 0.000 0.477 130 S N 2.032 117.787 115.700 0.092 0.000 2.549 130 S HA -0.020 4.451 4.470 0.001 0.000 0.279 130 S C -0.186 174.490 174.600 0.127 0.000 1.321 130 S CA -0.757 57.532 58.200 0.150 0.000 1.054 130 S CB 0.616 63.938 63.200 0.203 0.000 0.899 130 S HN 0.740 nan 8.310 nan 0.000 0.497 131 E N 3.752 124.016 120.200 0.106 0.000 2.344 131 E HA 0.146 4.497 4.350 0.001 0.000 0.270 131 E C -2.045 174.679 176.600 0.207 0.000 1.021 131 E CA -1.581 54.848 56.400 0.048 0.000 0.887 131 E CB 0.398 29.980 29.700 -0.197 0.000 0.997 131 E HN 0.303 nan 8.360 nan 0.000 0.429 132 P HA 0.101 nan 4.420 nan 0.000 0.277 132 P C -0.306 177.124 177.300 0.217 0.000 1.240 132 P CA -0.570 62.633 63.100 0.172 0.000 0.798 132 P CB 0.842 32.599 31.700 0.095 0.000 0.979 133 c N 0.000 118.659 118.600 0.098 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 133 c CB 0.000 42.436 42.510 -0.124 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568