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 1ppa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLELGKMIL QETGXKNAIT SYGSYGcNcG WGHRGQPKDA TDRccFVHKc DATA SEQUENCE cYKKLTXXDX cXXXXXNHKT DRYSYSWKNK AIIcXEEKNP cLKEMcEcDK DATA SEQUENCE AVAIcLRENL DTYNKKYKAY FKXLKcXKKP DTc 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 0.000 174.657 174.600 0.095 0.000 1.055 1 S CA 0.000 58.232 58.200 0.054 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 V N 0.349 120.346 119.914 0.138 0.000 2.720 2 V HA 0.074 4.193 4.120 -0.001 0.000 0.256 2 V C 1.930 178.104 176.094 0.134 0.000 1.082 2 V CA 1.676 64.102 62.300 0.209 0.000 1.101 2 V CB -1.391 30.633 31.823 0.335 0.000 0.693 2 V HN 0.694 nan 8.190 nan 0.000 0.479 3 L N -0.392 120.868 121.223 0.061 0.000 2.179 3 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 3 L C 2.734 179.615 176.870 0.019 0.000 1.096 3 L CA 1.504 56.366 54.840 0.037 0.000 0.779 3 L CB -0.516 41.545 42.059 0.003 0.000 0.922 3 L HN 0.318 nan 8.230 nan 0.000 0.443 4 E N 0.331 120.503 120.200 -0.046 0.000 2.046 4 E HA -0.188 4.161 4.350 -0.001 0.000 0.190 4 E C 1.905 178.494 176.600 -0.019 0.000 0.982 4 E CA 0.715 57.083 56.400 -0.054 0.000 0.800 4 E CB -0.317 29.133 29.700 -0.416 0.000 0.756 4 E HN 0.143 nan 8.360 nan 0.000 0.449 5 L N 0.570 121.815 121.223 0.037 0.000 2.042 5 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 5 L C 2.036 178.898 176.870 -0.014 0.000 1.076 5 L CA 2.362 57.219 54.840 0.028 0.000 0.749 5 L CB -1.020 41.109 42.059 0.117 0.000 0.893 5 L HN 0.200 nan 8.230 nan 0.000 0.432 6 G N -1.106 107.720 108.800 0.043 0.000 2.408 6 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.217 6 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.217 6 G C 1.735 176.637 174.900 0.003 0.000 1.150 6 G CA 0.793 45.922 45.100 0.049 0.000 0.776 6 G HN 0.438 nan 8.290 nan 0.000 0.542 7 K N -0.362 120.041 120.400 0.007 0.000 2.057 7 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 7 K C 2.600 179.150 176.600 -0.083 0.000 1.050 7 K CA 1.021 57.304 56.287 -0.006 0.000 0.935 7 K CB -0.197 32.351 32.500 0.080 0.000 0.715 7 K HN 0.266 nan 8.250 nan 0.000 0.439 8 M N 0.194 119.728 119.600 -0.111 0.000 2.099 8 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 8 M C 2.167 178.331 176.300 -0.226 0.000 1.067 8 M CA 1.501 56.664 55.300 -0.228 0.000 1.124 8 M CB -0.253 32.183 32.600 -0.272 0.000 1.353 8 M HN 0.170 nan 8.290 nan 0.000 0.410 9 I N 0.207 120.673 120.570 -0.174 0.000 2.226 9 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 9 I C 2.401 178.447 176.117 -0.118 0.000 1.100 9 I CA 0.893 62.099 61.300 -0.157 0.000 1.374 9 I CB -0.280 37.647 38.000 -0.121 0.000 1.057 9 I HN 0.248 nan 8.210 nan 0.000 0.413 10 L N 0.590 121.751 121.223 -0.104 0.000 2.042 10 L HA -0.276 4.063 4.340 -0.001 0.000 0.210 10 L C 2.443 179.199 176.870 -0.190 0.000 1.076 10 L CA 1.927 56.702 54.840 -0.108 0.000 0.749 10 L CB -0.629 41.373 42.059 -0.094 0.000 0.893 10 L HN 0.246 nan 8.230 nan 0.000 0.432 11 Q N -1.028 118.560 119.800 -0.353 0.000 2.079 11 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 11 Q C 2.081 177.802 176.000 -0.465 0.000 0.974 11 Q CA 1.701 57.105 55.803 -0.666 0.000 0.840 11 Q CB -0.066 27.764 28.738 -1.512 0.000 0.898 11 Q HN 0.541 nan 8.270 nan 0.000 0.430 12 E N -0.556 119.454 120.200 -0.317 0.000 2.140 12 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 12 E C 1.977 178.554 176.600 -0.039 0.000 0.973 12 E CA 1.675 58.019 56.400 -0.093 0.000 0.829 12 E CB 0.215 29.878 29.700 -0.062 0.000 0.781 12 E HN 0.449 nan 8.360 nan 0.000 0.466 13 T N -2.524 111.992 114.554 -0.063 0.000 2.990 13 T HA 0.372 4.721 4.350 -0.001 0.000 0.250 13 T C 1.023 175.705 174.700 -0.031 0.000 1.041 13 T CA 0.581 62.664 62.100 -0.029 0.000 1.010 13 T CB 0.708 69.576 68.868 -0.000 0.000 1.003 13 T HN 0.261 nan 8.240 nan 0.000 0.499 17 N N 1.351 120.050 118.700 -0.001 0.000 2.420 17 N HA 0.181 4.921 4.740 -0.001 0.000 0.262 17 N C 0.341 175.914 175.510 0.105 0.000 1.144 17 N CA 0.688 53.762 53.050 0.040 0.000 0.952 17 N CB 1.492 39.993 38.487 0.023 0.000 1.081 17 N HN 0.625 nan 8.380 nan 0.000 0.480 18 A N 5.627 128.543 122.820 0.161 0.000 1.898 18 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 18 A C 2.184 179.968 177.584 0.334 0.000 1.181 18 A CA 0.865 53.067 52.037 0.275 0.000 0.620 18 A CB -0.324 18.799 19.000 0.206 0.000 0.819 18 A HN 0.812 nan 8.150 nan 0.000 0.442 19 I N 0.198 120.952 120.570 0.307 0.000 2.142 19 I HA -0.242 3.928 4.170 -0.001 0.000 0.240 19 I C 2.902 179.156 176.117 0.230 0.000 1.078 19 I CA 2.083 63.578 61.300 0.324 0.000 1.343 19 I CB -0.824 37.266 38.000 0.150 0.000 1.046 19 I HN 0.582 nan 8.210 nan 0.000 0.405 20 T N -2.878 111.761 114.554 0.141 0.000 2.894 20 T HA -0.010 4.339 4.350 -0.001 0.000 0.258 20 T C 1.951 176.705 174.700 0.089 0.000 1.043 20 T CA 1.169 63.332 62.100 0.104 0.000 1.141 20 T CB -0.225 68.680 68.868 0.062 0.000 0.873 20 T HN 0.126 nan 8.240 nan 0.000 0.449 21 S N 0.300 116.001 115.700 0.002 0.000 2.414 21 S HA 0.152 4.621 4.470 -0.001 0.000 0.227 21 S C 0.936 175.400 174.600 -0.226 0.000 1.022 21 S CA 0.508 58.624 58.200 -0.141 0.000 0.958 21 S CB -0.290 62.612 63.200 -0.497 0.000 0.797 21 S HN 0.664 nan 8.310 nan 0.000 0.493 22 Y N -0.181 120.243 120.300 0.206 0.000 2.471 22 Y HA 0.371 4.920 4.550 -0.001 0.000 0.249 22 Y C 2.048 178.049 175.900 0.168 0.000 1.116 22 Y CA -0.462 57.729 58.100 0.152 0.000 1.240 22 Y CB -0.115 38.344 38.460 -0.002 0.000 1.251 22 Y HN 0.251 nan 8.280 nan 0.000 0.527 23 G N -1.231 107.799 108.800 0.383 0.000 2.920 23 G HA2 0.023 3.982 3.960 -0.001 0.000 0.208 23 G HA3 0.023 3.982 3.960 -0.001 0.000 0.208 23 G C 0.954 176.050 174.900 0.326 0.000 1.159 23 G CA 0.638 46.042 45.100 0.507 0.000 0.784 23 G HN 0.214 nan 8.290 nan 0.000 0.535 24 S N -1.284 114.563 115.700 0.246 0.000 3.009 24 S HA 0.237 4.706 4.470 -0.001 0.000 0.254 24 S C -0.542 174.243 174.600 0.309 0.000 1.004 24 S CA -0.724 57.608 58.200 0.221 0.000 1.119 24 S CB 0.172 63.572 63.200 0.333 0.000 1.075 24 S HN 0.393 nan 8.310 nan 0.000 0.618 25 Y N 2.836 123.215 120.300 0.132 0.000 2.359 25 Y HA 0.452 5.002 4.550 -0.001 0.000 0.330 25 Y C 1.162 177.142 175.900 0.134 0.000 1.143 25 Y CA 1.458 59.645 58.100 0.145 0.000 1.318 25 Y CB 0.059 38.588 38.460 0.114 0.000 1.234 25 Y HN 0.446 nan 8.280 nan 0.000 0.522 26 G N 3.040 111.701 108.800 -0.232 0.000 2.578 26 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.284 26 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.284 26 G C 0.621 175.583 174.900 0.104 0.000 1.283 26 G CA -0.003 44.846 45.100 -0.419 0.000 0.944 26 G HN 0.925 nan 8.290 nan 0.000 0.558 27 c N 0.277 118.885 118.600 0.012 0.000 2.799 27 c HA 0.333 4.903 4.570 -0.001 0.000 0.267 27 c C 1.981 176.207 174.090 0.228 0.000 1.257 27 c CA 0.639 57.066 56.329 0.163 0.000 1.702 27 c CB -1.009 41.527 42.510 0.043 0.000 1.934 27 c HN 0.627 nan 8.230 nan 0.000 0.594 28 N N -1.236 117.583 118.700 0.198 0.000 2.166 28 N HA 0.066 4.805 4.740 -0.001 0.000 0.222 28 N C 0.977 176.558 175.510 0.118 0.000 1.282 28 N CA 0.317 53.482 53.050 0.191 0.000 0.890 28 N CB 0.295 38.899 38.487 0.195 0.000 1.114 28 N HN 0.389 nan 8.380 nan 0.000 0.494 29 c N 1.038 119.701 118.600 0.104 0.000 2.505 29 c HA 0.190 4.759 4.570 -0.001 0.000 0.279 29 c C 1.727 175.773 174.090 -0.074 0.000 1.316 29 c CA -0.221 56.121 56.329 0.022 0.000 1.720 29 c CB -1.014 41.576 42.510 0.133 0.000 2.050 29 c HN 0.317 nan 8.230 nan 0.000 0.493 30 G N 0.415 109.105 108.800 -0.183 0.000 2.224 30 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.239 30 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.239 30 G C -0.024 174.728 174.900 -0.246 0.000 1.240 30 G CA -0.077 44.647 45.100 -0.626 0.000 0.896 30 G HN 0.516 nan 8.290 nan 0.000 0.496 31 W N 1.840 123.088 121.300 -0.087 0.000 2.443 31 W HA 0.219 4.878 4.660 -0.001 0.000 0.335 31 W C 1.353 178.034 176.519 0.270 0.000 1.382 31 W CA 1.545 58.955 57.345 0.108 0.000 1.305 31 W CB 0.268 29.791 29.460 0.105 0.000 1.283 31 W HN 1.176 nan 8.180 nan 0.000 0.567 32 G N 2.318 111.407 108.800 0.481 0.000 2.304 32 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.252 32 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.252 32 G C 0.388 175.549 174.900 0.435 0.000 1.014 32 G CA 0.232 45.592 45.100 0.434 0.000 0.619 32 G HN 0.749 nan 8.290 nan 0.000 0.525 33 H N 0.530 119.746 119.070 0.243 0.000 2.972 33 H HA 0.425 4.980 4.556 -0.001 0.000 0.343 33 H C 0.725 176.134 175.328 0.134 0.000 1.054 33 H CA 0.492 56.647 56.048 0.179 0.000 1.412 33 H CB 0.702 30.584 29.762 0.200 0.000 1.385 33 H HN 0.326 nan 8.280 nan 0.000 0.600 34 R N 0.766 121.381 120.500 0.192 0.000 2.740 34 R HA 0.555 4.895 4.340 -0.001 0.000 0.273 34 R C -0.930 175.435 176.300 0.108 0.000 0.998 34 R CA 0.011 56.205 56.100 0.157 0.000 0.900 34 R CB 2.236 32.620 30.300 0.138 0.000 1.223 34 R HN 0.970 nan 8.270 nan 0.000 0.466 35 G N 1.222 110.087 108.800 0.108 0.000 2.356 35 G HA2 0.096 4.056 3.960 -0.001 0.000 0.300 35 G HA3 0.096 4.056 3.960 -0.001 0.000 0.300 35 G C -1.810 173.077 174.900 -0.022 0.000 1.331 35 G CA -0.786 44.337 45.100 0.039 0.000 0.905 35 G HN 0.651 nan 8.290 nan 0.000 0.587 36 Q N 0.068 119.823 119.800 -0.075 0.000 2.293 36 Q HA 0.572 4.911 4.340 -0.001 0.000 0.251 36 Q C -2.262 173.644 176.000 -0.157 0.000 0.930 36 Q CA -1.346 54.360 55.803 -0.163 0.000 0.893 36 Q CB 1.213 29.875 28.738 -0.127 0.000 1.215 36 Q HN 0.268 nan 8.270 nan 0.000 0.425 37 P HA 0.052 nan 4.420 nan 0.000 0.275 37 P C -0.574 176.596 177.300 -0.218 0.000 1.228 37 P CA -0.236 62.754 63.100 -0.183 0.000 0.786 37 P CB 0.836 32.427 31.700 -0.181 0.000 0.927 38 K N 1.251 121.457 120.400 -0.325 0.000 2.334 38 K HA 0.144 4.464 4.320 -0.001 0.000 0.195 38 K C 0.415 176.805 176.600 -0.351 0.000 1.045 38 K CA 0.915 56.926 56.287 -0.460 0.000 1.004 38 K CB -0.152 31.680 32.500 -1.113 0.000 0.837 38 K HN 0.630 nan 8.250 nan 0.000 0.510 39 D N -2.503 117.751 120.400 -0.243 0.000 2.865 39 D HA 0.212 4.851 4.640 -0.001 0.000 0.343 39 D C 0.380 176.653 176.300 -0.046 0.000 1.372 39 D CA -0.180 53.760 54.000 -0.101 0.000 0.862 39 D CB 0.178 40.948 40.800 -0.049 0.000 1.425 39 D HN -0.178 nan 8.370 nan 0.000 0.501 40 A N -0.347 122.473 122.820 0.000 0.000 1.968 40 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 40 A C 1.920 179.505 177.584 0.001 0.000 1.169 40 A CA 2.248 54.286 52.037 0.002 0.000 0.638 40 A CB -1.073 17.937 19.000 0.017 0.000 0.812 40 A HN 0.589 nan 8.150 nan 0.000 0.446 41 T N -0.153 114.415 114.554 0.023 0.000 2.708 41 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 41 T C 1.713 176.403 174.700 -0.018 0.000 1.037 41 T CA 1.764 63.855 62.100 -0.015 0.000 1.146 41 T CB -0.339 68.497 68.868 -0.054 0.000 0.865 41 T HN 0.527 nan 8.240 nan 0.000 0.435 42 D N 0.365 120.797 120.400 0.053 0.000 2.224 42 D HA -0.015 4.624 4.640 -0.001 0.000 0.205 42 D C 2.250 178.571 176.300 0.035 0.000 0.965 42 D CA 0.600 54.642 54.000 0.070 0.000 0.852 42 D CB -0.118 40.665 40.800 -0.029 0.000 0.947 42 D HN 0.249 nan 8.370 nan 0.000 0.494 43 R N -0.484 120.021 120.500 0.007 0.000 2.096 43 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 43 R C 2.207 178.545 176.300 0.063 0.000 1.127 43 R CA 1.530 57.650 56.100 0.035 0.000 0.968 43 R CB -0.488 29.809 30.300 -0.004 0.000 0.861 43 R HN 0.196 nan 8.270 nan 0.000 0.440 44 c N -0.234 118.361 118.600 -0.008 0.000 2.413 44 c HA -0.138 4.431 4.570 -0.001 0.000 0.276 44 c C 2.867 176.915 174.090 -0.071 0.000 1.248 44 c CA 0.602 56.895 56.329 -0.060 0.000 1.742 44 c CB -1.057 41.370 42.510 -0.139 0.000 2.017 44 c HN 0.696 nan 8.230 nan 0.000 0.481 45 c N 0.074 118.635 118.600 -0.066 0.000 2.413 45 c HA -0.161 4.408 4.570 -0.001 0.000 0.277 45 c C 2.418 176.523 174.090 0.026 0.000 1.265 45 c CA 1.132 57.434 56.329 -0.046 0.000 1.752 45 c CB -1.712 40.782 42.510 -0.027 0.000 1.998 45 c HN 0.700 nan 8.230 nan 0.000 0.489 46 F N 1.172 121.088 119.950 -0.056 0.000 2.259 46 F HA -0.026 4.500 4.527 -0.001 0.000 0.298 46 F C 2.136 177.898 175.800 -0.063 0.000 1.088 46 F CA 1.213 59.184 58.000 -0.048 0.000 1.358 46 F CB -0.359 38.617 39.000 -0.040 0.000 1.040 46 F HN 0.007 nan 8.300 nan 0.000 0.505 47 V N 0.404 120.283 119.914 -0.059 0.000 2.427 47 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 47 V C 2.541 178.509 176.094 -0.209 0.000 1.051 47 V CA 2.284 64.501 62.300 -0.138 0.000 1.048 47 V CB -1.001 30.808 31.823 -0.023 0.000 0.666 47 V HN 0.538 nan 8.190 nan 0.000 0.456 48 H N 0.564 119.441 119.070 -0.321 0.000 2.307 48 H HA -0.128 4.427 4.556 -0.001 0.000 0.303 48 H C 2.438 177.425 175.328 -0.569 0.000 1.073 48 H CA 1.758 57.532 56.048 -0.457 0.000 1.338 48 H CB 0.205 29.684 29.762 -0.472 0.000 1.389 48 H HN 0.354 nan 8.280 nan 0.000 0.503 49 K N 0.026 120.124 120.400 -0.503 0.000 2.034 49 K HA -0.189 4.130 4.320 -0.001 0.000 0.214 49 K C 2.472 178.850 176.600 -0.371 0.000 1.051 49 K CA 1.938 57.963 56.287 -0.437 0.000 0.931 49 K CB -0.255 32.069 32.500 -0.294 0.000 0.715 49 K HN 0.308 nan 8.250 nan 0.000 0.446 50 c N -0.001 118.337 118.600 -0.436 0.000 2.432 50 c HA -0.101 4.469 4.570 -0.001 0.000 0.280 50 c C 2.985 176.938 174.090 -0.228 0.000 1.353 50 c CA 0.065 56.184 56.329 -0.349 0.000 1.766 50 c CB -0.942 41.313 42.510 -0.425 0.000 1.924 50 c HN 0.670 nan 8.230 nan 0.000 0.509 51 c N -0.706 117.744 118.600 -0.250 0.000 2.505 51 c HA -0.016 4.554 4.570 -0.001 0.000 0.279 51 c C 2.617 176.675 174.090 -0.053 0.000 1.316 51 c CA 0.709 56.943 56.329 -0.158 0.000 1.720 51 c CB -1.376 41.021 42.510 -0.188 0.000 2.050 51 c HN 0.628 nan 8.230 nan 0.000 0.493 52 Y N 1.503 121.598 120.300 -0.341 0.000 2.207 52 Y HA -0.108 4.442 4.550 -0.001 0.000 0.287 52 Y C 2.496 178.239 175.900 -0.262 0.000 1.156 52 Y CA 1.343 59.225 58.100 -0.364 0.000 1.182 52 Y CB -0.913 37.176 38.460 -0.618 0.000 0.979 52 Y HN 0.412 nan 8.280 nan 0.000 0.521 53 K N 0.311 120.684 120.400 -0.045 0.000 2.360 53 K HA -0.182 4.137 4.320 -0.001 0.000 0.201 53 K C 1.652 178.225 176.600 -0.046 0.000 1.046 53 K CA 1.096 57.342 56.287 -0.067 0.000 0.940 53 K CB -0.015 32.434 32.500 -0.085 0.000 0.748 53 K HN 0.366 nan 8.250 nan 0.000 0.465 54 K N -0.108 120.269 120.400 -0.038 0.000 2.361 54 K HA 0.005 4.325 4.320 -0.001 0.000 0.196 54 K C -0.075 176.513 176.600 -0.019 0.000 1.039 54 K CA 0.127 56.398 56.287 -0.028 0.000 1.001 54 K CB 0.262 32.746 32.500 -0.026 0.000 0.795 54 K HN -0.059 nan 8.250 nan 0.000 0.495 55 L N 3.220 124.430 121.223 -0.021 0.000 2.454 55 L HA 0.040 4.379 4.340 -0.001 0.000 0.284 55 L C 0.769 177.632 176.870 -0.012 0.000 1.139 55 L CA 0.552 55.382 54.840 -0.018 0.000 0.911 55 L CB -0.371 41.667 42.059 -0.035 0.000 1.262 55 L HN 0.183 nan 8.230 nan 0.000 0.453 68 H N 1.949 120.866 119.070 -0.255 0.000 2.521 68 H HA 0.107 4.662 4.556 -0.001 0.000 0.286 68 H C 0.302 175.543 175.328 -0.145 0.000 1.034 68 H CA 0.629 56.453 56.048 -0.373 0.000 1.278 68 H CB 0.553 29.586 29.762 -1.215 0.000 1.386 68 H HN 0.304 nan 8.280 nan 0.000 0.567 69 K N 0.948 120.980 120.400 -0.613 0.000 2.098 69 K HA 0.009 4.329 4.320 -0.001 0.000 0.203 69 K C 1.883 178.435 176.600 -0.080 0.000 1.051 69 K CA 1.666 57.819 56.287 -0.224 0.000 0.957 69 K CB 0.082 32.446 32.500 -0.227 0.000 0.738 69 K HN 0.568 nan 8.250 nan 0.000 0.447 70 T N -2.039 112.450 114.554 -0.109 0.000 3.004 70 T HA 0.161 4.511 4.350 -0.001 0.000 0.266 70 T C 0.236 174.918 174.700 -0.030 0.000 0.986 70 T CA -0.451 61.619 62.100 -0.049 0.000 0.902 70 T CB 0.410 69.245 68.868 -0.054 0.000 1.118 70 T HN -0.206 nan 8.240 nan 0.000 0.522 71 D N 2.446 122.833 120.400 -0.022 0.000 2.264 71 D HA 0.386 5.025 4.640 -0.001 0.000 0.250 71 D C 0.021 176.342 176.300 0.036 0.000 1.113 71 D CA -0.220 53.788 54.000 0.013 0.000 0.871 71 D CB 1.346 42.163 40.800 0.029 0.000 1.167 71 D HN 0.308 nan 8.370 nan 0.000 0.447 72 R N 1.632 122.138 120.500 0.010 0.000 2.500 72 R HA 0.452 4.791 4.340 -0.001 0.000 0.275 72 R C -0.479 175.833 176.300 0.019 0.000 1.051 72 R CA -0.633 55.433 56.100 -0.057 0.000 1.088 72 R CB 0.860 31.131 30.300 -0.049 0.000 1.063 72 R HN 0.449 nan 8.270 nan 0.000 0.511 73 Y N -2.484 117.870 120.300 0.091 0.000 2.638 73 Y HA 0.598 5.148 4.550 -0.001 0.000 0.339 73 Y C -0.882 175.099 175.900 0.135 0.000 1.084 73 Y CA -1.459 56.700 58.100 0.099 0.000 1.068 73 Y CB 1.148 39.667 38.460 0.099 0.000 1.294 73 Y HN 0.310 nan 8.280 nan 0.000 0.480 74 S N 1.560 117.475 115.700 0.357 0.000 2.489 74 S HA 0.626 5.095 4.470 -0.001 0.000 0.291 74 S C -1.491 173.359 174.600 0.417 0.000 1.151 74 S CA -0.641 57.721 58.200 0.271 0.000 1.082 74 S CB 0.321 63.611 63.200 0.149 0.000 1.019 74 S HN 0.747 nan 8.310 nan 0.000 0.492 75 Y N -0.600 119.826 120.300 0.209 0.000 2.581 75 Y HA 0.782 5.332 4.550 -0.001 0.000 0.337 75 Y C -0.987 175.009 175.900 0.160 0.000 1.108 75 Y CA -0.928 57.298 58.100 0.209 0.000 1.033 75 Y CB 0.673 39.313 38.460 0.301 0.000 1.318 75 Y HN 0.441 nan 8.280 nan 0.000 0.459 76 S N 2.450 118.208 115.700 0.097 0.000 2.566 76 S HA 0.362 4.832 4.470 -0.001 0.000 0.298 76 S C -2.030 172.715 174.600 0.242 0.000 1.083 76 S CA -0.744 57.438 58.200 -0.030 0.000 0.978 76 S CB 1.566 64.789 63.200 0.039 0.000 1.073 76 S HN 0.846 nan 8.310 nan 0.000 0.491 77 W N 3.202 124.477 121.300 -0.043 0.000 2.322 77 W HA 0.559 5.219 4.660 0.000 0.000 0.321 77 W C -1.157 175.379 176.519 0.029 0.000 0.991 77 W CA -0.591 56.801 57.345 0.078 0.000 1.448 77 W CB 0.326 29.832 29.460 0.077 0.000 1.239 77 W HN 0.479 nan 8.180 nan 0.000 0.399 78 K N 5.292 125.581 120.400 -0.184 0.000 2.463 78 K HA 0.224 4.543 4.320 -0.001 0.000 0.255 78 K C 0.166 176.552 176.600 -0.357 0.000 0.942 78 K CA -0.288 55.863 56.287 -0.226 0.000 0.814 78 K CB 0.683 33.130 32.500 -0.088 0.000 1.122 78 K HN 0.469 nan 8.250 nan 0.000 0.425 79 N N 3.831 122.314 118.700 -0.362 0.000 2.738 79 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 79 N C -1.150 174.107 175.510 -0.423 0.000 1.047 79 N CA 1.223 54.092 53.050 -0.300 0.000 0.707 79 N CB -0.837 37.538 38.487 -0.187 0.000 0.937 79 N HN 0.882 nan 8.380 nan 0.000 0.545 80 K N -3.432 116.516 120.400 -0.754 0.000 3.069 80 K HA -0.224 4.095 4.320 -0.001 0.000 0.267 80 K C 0.008 176.078 176.600 -0.883 0.000 1.082 80 K CA 1.292 56.983 56.287 -0.992 0.000 0.782 80 K CB -1.436 30.845 32.500 -0.364 0.000 1.230 80 K HN 0.628 nan 8.250 nan 0.000 0.488 81 A N 0.355 122.681 122.820 -0.823 0.000 2.515 81 A HA 0.751 5.070 4.320 -0.001 0.000 0.296 81 A C -0.543 177.075 177.584 0.057 0.000 1.094 81 A CA -0.796 51.088 52.037 -0.255 0.000 0.718 81 A CB 1.164 20.093 19.000 -0.118 0.000 1.307 81 A HN 0.203 nan 8.150 nan 0.000 0.408 82 I N 1.586 122.364 120.570 0.346 0.000 2.325 82 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 82 I C -0.781 175.503 176.117 0.279 0.000 1.019 82 I CA 0.090 61.675 61.300 0.474 0.000 1.302 82 I CB 0.846 39.048 38.000 0.337 0.000 1.401 82 I HN 0.421 nan 8.210 nan 0.000 0.485 83 I N 6.016 126.771 120.570 0.308 0.000 2.378 83 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 83 I C -0.013 176.245 176.117 0.235 0.000 0.992 83 I CA -0.350 61.064 61.300 0.189 0.000 1.154 83 I CB 1.434 39.506 38.000 0.121 0.000 1.315 83 I HN 0.586 nan 8.210 nan 0.000 0.448 87 E N 2.437 122.704 120.200 0.112 0.000 2.366 87 E HA 0.052 4.402 4.350 -0.001 0.000 0.266 87 E C 0.938 177.573 176.600 0.057 0.000 1.051 87 E CA 0.289 56.751 56.400 0.103 0.000 0.884 87 E CB 0.728 30.501 29.700 0.122 0.000 1.006 87 E HN 0.152 nan 8.360 nan 0.000 0.417 88 K N 2.925 123.356 120.400 0.052 0.000 2.350 88 K HA 0.069 4.388 4.320 -0.001 0.000 0.196 88 K C 0.523 177.140 176.600 0.029 0.000 1.084 88 K CA -0.326 55.981 56.287 0.034 0.000 0.967 88 K CB -0.166 32.353 32.500 0.031 0.000 0.950 88 K HN 0.373 nan 8.250 nan 0.000 0.512 89 N N 3.886 122.608 118.700 0.037 0.000 2.359 89 N HA -0.026 4.714 4.740 -0.001 0.000 0.261 89 N C -1.475 174.047 175.510 0.021 0.000 1.267 89 N CA -0.959 52.109 53.050 0.030 0.000 0.864 89 N CB 1.070 39.581 38.487 0.040 0.000 1.063 89 N HN 0.028 nan 8.380 nan 0.000 0.474 90 P HA -0.089 nan 4.420 nan 0.000 0.219 90 P C 1.515 178.813 177.300 -0.003 0.000 1.150 90 P CA 0.631 63.733 63.100 0.003 0.000 0.814 90 P CB 0.059 31.760 31.700 0.002 0.000 0.787 91 c N -0.472 118.130 118.600 0.004 0.000 2.450 91 c HA 0.011 4.580 4.570 -0.001 0.000 0.279 91 c C 2.855 176.945 174.090 -0.001 0.000 1.335 91 c CA 0.226 56.555 56.329 0.001 0.000 1.749 91 c CB -1.910 40.604 42.510 0.007 0.000 1.963 91 c HN 0.061 nan 8.230 nan 0.000 0.501 92 L N 0.847 122.079 121.223 0.015 0.000 2.056 92 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 92 L C 2.662 179.481 176.870 -0.085 0.000 1.078 92 L CA 1.702 56.559 54.840 0.028 0.000 0.749 92 L CB -0.799 41.324 42.059 0.106 0.000 0.901 92 L HN 0.268 nan 8.230 nan 0.000 0.433 93 K N 0.544 120.907 120.400 -0.060 0.000 2.063 93 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 93 K C 2.005 178.528 176.600 -0.128 0.000 1.048 93 K CA 1.379 57.606 56.287 -0.099 0.000 0.928 93 K CB -0.051 32.426 32.500 -0.039 0.000 0.713 93 K HN 0.127 nan 8.250 nan 0.000 0.442 94 E N 0.179 120.330 120.200 -0.081 0.000 2.110 94 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 94 E C 1.958 178.513 176.600 -0.075 0.000 0.988 94 E CA 1.244 57.604 56.400 -0.067 0.000 0.804 94 E CB -0.272 29.409 29.700 -0.032 0.000 0.745 94 E HN 0.480 nan 8.360 nan 0.000 0.458 95 M N 0.154 119.703 119.600 -0.086 0.000 2.117 95 M HA -0.189 4.290 4.480 -0.001 0.000 0.262 95 M C 2.522 178.671 176.300 -0.251 0.000 1.065 95 M CA 1.415 56.689 55.300 -0.044 0.000 1.114 95 M CB -0.240 32.367 32.600 0.011 0.000 1.361 95 M HN 0.229 nan 8.290 nan 0.000 0.408 96 c N 1.121 119.321 118.600 -0.668 0.000 2.425 96 c HA -0.119 4.450 4.570 -0.001 0.000 0.277 96 c C 2.501 176.399 174.090 -0.319 0.000 1.280 96 c CA 1.182 57.001 56.329 -0.849 0.000 1.744 96 c CB -1.064 40.921 42.510 -0.875 0.000 1.989 96 c HN 0.551 nan 8.230 nan 0.000 0.491 97 E N -0.245 119.840 120.200 -0.191 0.000 2.150 97 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 97 E C 2.253 178.807 176.600 -0.076 0.000 0.985 97 E CA 1.370 57.708 56.400 -0.104 0.000 0.814 97 E CB -0.598 29.058 29.700 -0.072 0.000 0.752 97 E HN 0.749 nan 8.360 nan 0.000 0.466 98 c N 1.185 119.757 118.600 -0.047 0.000 2.440 98 c HA -0.101 4.469 4.570 -0.001 0.000 0.278 98 c C 2.255 176.358 174.090 0.021 0.000 1.295 98 c CA 0.512 56.833 56.329 -0.013 0.000 1.738 98 c CB -0.628 41.887 42.510 0.009 0.000 1.987 98 c HN 0.374 nan 8.230 nan 0.000 0.492 99 D N 0.512 120.926 120.400 0.024 0.000 2.120 99 D HA -0.097 4.542 4.640 -0.001 0.000 0.202 99 D C 2.168 178.380 176.300 -0.148 0.000 0.972 99 D CA 0.917 54.903 54.000 -0.024 0.000 0.837 99 D CB -0.501 40.357 40.800 0.098 0.000 0.989 99 D HN 0.477 nan 8.370 nan 0.000 0.469 100 K N 0.763 121.086 120.400 -0.129 0.000 2.074 100 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 100 K C 1.887 178.421 176.600 -0.110 0.000 1.048 100 K CA 1.512 57.727 56.287 -0.119 0.000 0.926 100 K CB -0.045 32.406 32.500 -0.083 0.000 0.713 100 K HN 0.045 nan 8.250 nan 0.000 0.444 101 A N 0.555 123.311 122.820 -0.108 0.000 1.929 101 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 101 A C 2.174 179.664 177.584 -0.156 0.000 1.176 101 A CA 1.312 53.288 52.037 -0.103 0.000 0.628 101 A CB -0.501 18.449 19.000 -0.082 0.000 0.816 101 A HN 0.244 nan 8.150 nan 0.000 0.444 102 V N -0.409 119.356 119.914 -0.248 0.000 2.548 102 V HA -0.075 4.044 4.120 -0.001 0.000 0.249 102 V C 2.696 178.586 176.094 -0.341 0.000 1.055 102 V CA 1.960 64.038 62.300 -0.370 0.000 1.065 102 V CB -0.413 30.971 31.823 -0.732 0.000 0.681 102 V HN 0.571 nan 8.190 nan 0.000 0.462 103 A N -0.142 122.505 122.820 -0.288 0.000 1.897 103 A HA -0.060 4.260 4.320 -0.001 0.000 0.215 103 A C 2.081 179.567 177.584 -0.164 0.000 1.181 103 A CA 1.699 53.587 52.037 -0.249 0.000 0.620 103 A CB -0.495 18.383 19.000 -0.204 0.000 0.821 103 A HN 0.535 nan 8.150 nan 0.000 0.443 104 I N -0.744 119.760 120.570 -0.110 0.000 2.163 104 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 104 I C 2.703 178.776 176.117 -0.073 0.000 1.085 104 I CA 1.359 62.625 61.300 -0.057 0.000 1.347 104 I CB -0.482 37.501 38.000 -0.030 0.000 1.044 104 I HN 0.539 nan 8.210 nan 0.000 0.408 105 c N 1.283 119.819 118.600 -0.106 0.000 2.446 105 c HA -0.114 4.455 4.570 -0.001 0.000 0.277 105 c C 2.791 176.816 174.090 -0.109 0.000 1.275 105 c CA 0.679 56.949 56.329 -0.097 0.000 1.727 105 c CB -1.035 41.404 42.510 -0.119 0.000 2.010 105 c HN 0.397 nan 8.230 nan 0.000 0.486 106 L N 0.688 121.805 121.223 -0.176 0.000 2.042 106 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 106 L C 3.029 179.849 176.870 -0.083 0.000 1.076 106 L CA 1.958 56.685 54.840 -0.189 0.000 0.749 106 L CB -0.918 40.894 42.059 -0.412 0.000 0.893 106 L HN 0.386 nan 8.230 nan 0.000 0.432 107 R N 0.298 120.753 120.500 -0.075 0.000 2.081 107 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 107 R C 2.023 178.317 176.300 -0.009 0.000 1.131 107 R CA 1.386 57.469 56.100 -0.028 0.000 0.960 107 R CB -0.080 30.212 30.300 -0.014 0.000 0.856 107 R HN 0.339 nan 8.270 nan 0.000 0.436 108 E N 0.202 120.392 120.200 -0.016 0.000 2.274 108 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 108 E C 0.744 177.350 176.600 0.009 0.000 0.996 108 E CA 0.618 57.017 56.400 -0.001 0.000 0.840 108 E CB -0.017 29.679 29.700 -0.006 0.000 0.772 108 E HN 0.355 nan 8.360 nan 0.000 0.491 109 N N 0.190 118.897 118.700 0.011 0.000 2.234 109 N HA 0.120 4.859 4.740 -0.001 0.000 0.227 109 N C 1.310 176.862 175.510 0.070 0.000 1.151 109 N CA -0.042 53.028 53.050 0.033 0.000 0.865 109 N CB 0.669 39.166 38.487 0.016 0.000 1.066 109 N HN 0.137 nan 8.380 nan 0.000 0.515 110 L N 0.917 122.174 121.223 0.057 0.000 2.450 110 L HA -0.145 4.194 4.340 -0.001 0.000 0.224 110 L C 1.618 178.544 176.870 0.094 0.000 1.149 110 L CA 1.011 55.896 54.840 0.075 0.000 0.816 110 L CB -0.095 41.978 42.059 0.023 0.000 0.932 110 L HN 0.125 nan 8.230 nan 0.000 0.449 111 D N -1.910 118.537 120.400 0.079 0.000 2.355 111 D HA -0.116 4.523 4.640 -0.001 0.000 0.218 111 D C 1.487 177.847 176.300 0.100 0.000 1.004 111 D CA 1.200 55.244 54.000 0.074 0.000 0.880 111 D CB -0.162 40.668 40.800 0.051 0.000 0.911 111 D HN 0.313 nan 8.370 nan 0.000 0.528 112 T N -3.899 110.732 114.554 0.129 0.000 3.145 112 T HA 0.117 4.466 4.350 -0.001 0.000 0.281 112 T C 0.330 175.175 174.700 0.241 0.000 1.003 112 T CA -0.860 61.332 62.100 0.154 0.000 0.901 112 T CB -0.803 68.136 68.868 0.119 0.000 1.112 112 T HN 0.100 nan 8.240 nan 0.000 0.535 113 Y N 2.768 123.135 120.300 0.111 0.000 2.459 113 Y HA 0.435 4.985 4.550 -0.001 0.000 0.349 113 Y C 0.062 176.099 175.900 0.228 0.000 1.266 113 Y CA -0.059 58.145 58.100 0.174 0.000 1.483 113 Y CB 0.516 39.022 38.460 0.077 0.000 1.362 113 Y HN 0.323 nan 8.280 nan 0.000 0.628 114 N N 3.058 121.780 118.700 0.035 0.000 2.519 114 N HA 0.075 4.814 4.740 -0.001 0.000 0.291 114 N C -0.430 174.987 175.510 -0.155 0.000 1.107 114 N CA -0.732 52.335 53.050 0.030 0.000 0.904 114 N CB 1.239 39.770 38.487 0.074 0.000 1.500 114 N HN 0.740 nan 8.380 nan 0.000 0.510 115 K N 3.751 124.155 120.400 0.007 0.000 2.574 115 K HA -0.088 4.231 4.320 -0.001 0.000 0.193 115 K C 0.644 177.212 176.600 -0.055 0.000 1.035 115 K CA 0.998 57.321 56.287 0.060 0.000 0.982 115 K CB -0.066 32.556 32.500 0.203 0.000 0.795 115 K HN 0.730 nan 8.250 nan 0.000 0.491 116 K N -1.000 119.284 120.400 -0.193 0.000 2.444 116 K HA 0.001 4.320 4.320 -0.001 0.000 0.193 116 K C 0.392 176.839 176.600 -0.256 0.000 1.024 116 K CA 0.132 56.283 56.287 -0.226 0.000 1.077 116 K CB -0.038 32.259 32.500 -0.338 0.000 0.833 116 K HN -0.058 nan 8.250 nan 0.000 0.517 117 Y N 1.548 121.667 120.300 -0.301 0.000 2.458 117 Y HA 0.234 4.783 4.550 -0.001 0.000 0.256 117 Y C 1.778 177.420 175.900 -0.431 0.000 1.159 117 Y CA -0.572 57.226 58.100 -0.503 0.000 1.261 117 Y CB 0.514 38.180 38.460 -1.323 0.000 1.119 117 Y HN 0.045 nan 8.280 nan 0.000 0.524 118 K N 0.882 121.214 120.400 -0.112 0.000 2.280 118 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 118 K C 0.272 176.983 176.600 0.186 0.000 1.047 118 K CA 1.133 57.465 56.287 0.076 0.000 0.942 118 K CB 0.008 32.596 32.500 0.146 0.000 0.739 118 K HN 0.143 nan 8.250 nan 0.000 0.457 119 A N 0.380 123.318 122.820 0.197 0.000 3.082 119 A HA 0.257 4.577 4.320 -0.001 0.000 0.328 119 A C -1.038 176.672 177.584 0.211 0.000 1.089 119 A CA -0.625 51.536 52.037 0.207 0.000 0.802 119 A CB 0.162 19.238 19.000 0.128 0.000 1.138 119 A HN 0.379 nan 8.150 nan 0.000 0.474 120 Y N 0.400 120.814 120.300 0.191 0.000 2.557 120 Y HA 0.174 4.724 4.550 -0.001 0.000 0.247 120 Y C 1.152 177.133 175.900 0.136 0.000 1.164 120 Y CA -0.270 57.919 58.100 0.149 0.000 1.218 120 Y CB 0.100 38.630 38.460 0.116 0.000 1.210 120 Y HN 0.736 nan 8.280 nan 0.000 0.529 121 F N 1.210 121.222 119.950 0.104 0.000 2.192 121 F HA -0.138 4.388 4.527 -0.001 0.000 0.301 121 F C 0.961 176.669 175.800 -0.154 0.000 1.079 121 F CA 1.514 59.493 58.000 -0.034 0.000 1.303 121 F CB -0.011 39.059 39.000 0.118 0.000 1.024 121 F HN -0.197 nan 8.300 nan 0.000 0.494 125 K N -0.162 120.141 120.400 -0.163 0.000 2.123 125 K HA 0.818 5.137 4.320 -0.001 0.000 0.259 125 K C -1.196 175.479 176.600 0.125 0.000 0.960 125 K CA -0.475 55.804 56.287 -0.015 0.000 0.872 125 K CB 1.930 34.437 32.500 0.011 0.000 1.079 125 K HN 0.471 nan 8.250 nan 0.000 0.440 129 K N 1.344 121.732 120.400 -0.020 0.000 2.237 129 K HA 0.314 4.633 4.320 -0.001 0.000 0.270 129 K C -2.388 174.194 176.600 -0.028 0.000 1.015 129 K CA -1.372 54.908 56.287 -0.012 0.000 0.949 129 K CB 0.161 32.658 32.500 -0.005 0.000 0.976 129 K HN 0.175 nan 8.250 nan 0.000 0.472 130 P HA 0.082 nan 4.420 nan 0.000 0.274 130 P C -0.893 176.394 177.300 -0.021 0.000 1.237 130 P CA -0.255 62.833 63.100 -0.019 0.000 0.793 130 P CB 0.686 32.462 31.700 0.128 0.000 0.977 131 D N -0.305 120.017 120.400 -0.130 0.000 2.398 131 D HA 0.227 4.867 4.640 -0.001 0.000 0.264 131 D C 0.268 176.661 176.300 0.154 0.000 1.263 131 D CA 0.300 54.265 54.000 -0.058 0.000 1.037 131 D CB -0.172 40.501 40.800 -0.213 0.000 1.101 131 D HN 0.192 nan 8.370 nan 0.000 0.551 132 T N -0.575 114.080 114.554 0.168 0.000 2.895 132 T HA 0.385 4.734 4.350 -0.001 0.000 0.283 132 T C 0.024 174.879 174.700 0.258 0.000 1.014 132 T CA -0.571 61.637 62.100 0.179 0.000 1.037 132 T CB 0.445 69.365 68.868 0.086 0.000 1.006 132 T HN 0.317 nan 8.240 nan 0.000 0.468 133 c N 0.000 118.693 118.600 0.155 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.353 56.329 0.039 0.000 1.963 133 c CB 0.000 42.442 42.510 -0.113 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568