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 3dpl_1_R DATA FIRST_RESID 19 DATA SEQUENCE KKRFEVKKWN AVALWAWDIV VDNCAIcRNH IMDLcIEcQA NQASAXXXEc DATA SEQUENCE TVAWGVCNHA FHFHcISRWL KTRQVCPLDN REWEFQKYGH 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.586 176.600 -0.024 0.000 0.988 19 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 19 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 20 K N 0.192 120.577 120.400 -0.024 0.000 2.400 20 K HA 0.488 4.801 4.320 -0.012 0.000 0.249 20 K C 1.023 177.577 176.600 -0.077 0.000 1.069 20 K CA -0.561 55.706 56.287 -0.033 0.000 0.965 20 K CB 0.652 33.149 32.500 -0.004 0.000 1.365 20 K HN 0.088 nan 8.250 nan 0.000 0.539 21 R N -0.296 120.127 120.500 -0.127 0.000 2.093 21 R HA 0.177 4.509 4.340 -0.012 0.000 0.224 21 R C 0.142 176.165 176.300 -0.461 0.000 1.101 21 R CA 0.960 56.866 56.100 -0.324 0.000 0.979 21 R CB -0.386 29.648 30.300 -0.443 0.000 0.877 21 R HN 0.366 nan 8.270 nan 0.000 0.441 22 F N 0.408 120.346 119.950 -0.019 0.000 2.467 22 F HA 0.398 4.917 4.527 -0.014 0.000 0.336 22 F C 0.247 176.029 175.800 -0.030 0.000 1.123 22 F CA -0.753 57.234 58.000 -0.023 0.000 0.964 22 F CB 2.139 41.124 39.000 -0.026 0.000 1.136 22 F HN -0.192 nan 8.300 nan 0.000 0.447 23 E N 1.840 122.137 120.200 0.162 0.000 2.356 23 E HA 0.483 4.825 4.350 -0.012 0.000 0.275 23 E C -1.601 175.031 176.600 0.052 0.000 0.904 23 E CA -0.839 55.604 56.400 0.071 0.000 0.757 23 E CB 2.687 32.407 29.700 0.034 0.000 1.232 23 E HN 0.331 nan 8.360 nan 0.000 0.442 24 V N 4.742 124.661 119.914 0.008 0.000 2.427 24 V HA 0.080 4.193 4.120 -0.012 0.000 0.268 24 V C 1.171 177.277 176.094 0.020 0.000 1.046 24 V CA 0.369 62.665 62.300 -0.007 0.000 0.970 24 V CB 1.086 32.865 31.823 -0.073 0.000 1.001 24 V HN 0.710 nan 8.190 nan 0.000 0.476 25 K N 4.237 124.662 120.400 0.041 0.000 2.214 25 K HA 0.190 4.502 4.320 -0.012 0.000 0.201 25 K C 0.733 177.370 176.600 0.062 0.000 1.049 25 K CA 0.478 56.792 56.287 0.045 0.000 0.978 25 K CB 0.409 32.936 32.500 0.045 0.000 0.842 25 K HN 0.611 nan 8.250 nan 0.000 0.474 26 K N -0.685 119.769 120.400 0.090 0.000 2.551 26 K HA 0.202 4.515 4.320 -0.012 0.000 0.269 26 K C -2.316 174.423 176.600 0.232 0.000 0.949 26 K CA -0.899 55.464 56.287 0.127 0.000 0.849 26 K CB 1.411 33.965 32.500 0.090 0.000 1.411 26 K HN 0.013 nan 8.250 nan 0.000 0.432 27 W N 2.500 123.800 121.300 0.001 0.000 3.138 27 W HA 0.477 5.132 4.660 -0.008 0.000 0.331 27 W C -1.734 174.782 176.519 -0.005 0.000 1.166 27 W CA -0.573 56.770 57.345 -0.003 0.000 1.212 27 W CB 1.786 31.244 29.460 -0.003 0.000 1.399 27 W HN 0.597 nan 8.180 nan 0.000 0.514 28 N N 3.650 122.117 118.700 -0.389 0.000 2.626 28 N HA 0.606 5.338 4.740 -0.012 0.000 0.249 28 N C -0.445 174.540 175.510 -0.876 0.000 1.021 28 N CA -0.336 52.428 53.050 -0.476 0.000 0.886 28 N CB 1.536 39.883 38.487 -0.232 0.000 1.149 28 N HN 0.449 nan 8.380 nan 0.000 0.517 29 A N 1.256 123.423 122.820 -1.088 0.000 2.286 29 A HA 0.758 5.070 4.320 -0.012 0.000 0.286 29 A C -0.377 176.918 177.584 -0.481 0.000 1.097 29 A CA -0.367 51.029 52.037 -1.069 0.000 0.821 29 A CB 0.710 18.979 19.000 -1.218 0.000 1.076 29 A HN 0.348 nan 8.150 nan 0.000 0.490 30 V N 0.222 119.942 119.914 -0.322 0.000 2.686 30 V HA 0.700 4.812 4.120 -0.012 0.000 0.306 30 V C -0.029 175.996 176.094 -0.115 0.000 1.065 30 V CA -0.120 62.070 62.300 -0.183 0.000 0.894 30 V CB 1.464 33.198 31.823 -0.148 0.000 1.004 30 V HN 1.390 nan 8.190 nan 0.000 0.424 31 A N 5.329 128.103 122.820 -0.077 0.000 2.393 31 A HA 0.926 5.238 4.320 -0.012 0.000 0.306 31 A C -1.204 176.371 177.584 -0.014 0.000 1.050 31 A CA -0.546 51.470 52.037 -0.035 0.000 0.724 31 A CB 1.349 20.341 19.000 -0.013 0.000 1.248 31 A HN 0.794 nan 8.150 nan 0.000 0.424 32 L N 3.738 124.943 121.223 -0.029 0.000 2.287 32 L HA 0.453 4.785 4.340 -0.012 0.000 0.287 32 L C -0.075 176.780 176.870 -0.026 0.000 1.022 32 L CA -0.650 54.145 54.840 -0.075 0.000 0.814 32 L CB 0.971 42.943 42.059 -0.145 0.000 1.217 32 L HN 0.871 nan 8.230 nan 0.000 0.420 33 W N 3.185 124.403 121.300 -0.137 0.000 2.375 33 W HA 0.831 5.483 4.660 -0.014 0.000 0.336 33 W C -0.797 175.603 176.519 -0.197 0.000 1.160 33 W CA -0.706 56.535 57.345 -0.173 0.000 1.266 33 W CB 1.082 30.405 29.460 -0.229 0.000 1.195 33 W HN 0.555 nan 8.180 nan 0.000 0.599 34 A N 2.144 125.027 122.820 0.104 0.000 2.507 34 A HA 0.724 5.037 4.320 -0.012 0.000 0.284 34 A C -2.321 175.249 177.584 -0.024 0.000 1.281 34 A CA -1.121 50.884 52.037 -0.054 0.000 0.744 34 A CB 0.674 19.704 19.000 0.049 0.000 1.332 34 A HN 0.705 nan 8.150 nan 0.000 0.454 35 W N 1.033 122.412 121.300 0.132 0.000 2.332 35 W HA 0.384 5.040 4.660 -0.006 0.000 0.306 35 W C 0.797 177.361 176.519 0.074 0.000 1.149 35 W CA 0.520 57.925 57.345 0.100 0.000 1.271 35 W CB 1.082 30.540 29.460 -0.002 0.000 1.243 35 W HN 1.073 nan 8.180 nan 0.000 0.459 36 D N 2.856 123.424 120.400 0.281 0.000 2.633 36 D HA -0.358 4.275 4.640 -0.012 0.000 0.206 36 D C 1.786 178.174 176.300 0.146 0.000 1.055 36 D CA 3.045 57.151 54.000 0.176 0.000 0.903 36 D CB -0.170 40.722 40.800 0.154 0.000 1.115 36 D HN 0.417 nan 8.370 nan 0.000 0.479 37 I N -1.911 118.746 120.570 0.146 0.000 4.833 37 I HA -0.439 3.724 4.170 -0.012 0.000 0.052 37 I C 0.706 176.874 176.117 0.085 0.000 0.638 37 I CA 1.736 63.097 61.300 0.102 0.000 0.386 37 I CB -1.254 36.803 38.000 0.094 0.000 0.406 37 I HN 0.149 nan 8.210 nan 0.000 0.167 38 V N -1.488 118.476 119.914 0.084 0.000 3.234 38 V HA 0.092 4.205 4.120 -0.012 0.000 0.280 38 V C -0.247 175.898 176.094 0.085 0.000 1.580 38 V CA -0.789 61.560 62.300 0.081 0.000 1.032 38 V CB 1.871 33.739 31.823 0.075 0.000 1.203 38 V HN 0.145 nan 8.190 nan 0.000 0.459 39 V N 2.778 122.751 119.914 0.098 0.000 2.000 39 V HA 0.022 4.135 4.120 -0.012 0.000 0.257 39 V C 0.481 176.675 176.094 0.167 0.000 1.801 39 V CA 0.923 63.287 62.300 0.107 0.000 1.713 39 V CB -1.215 30.693 31.823 0.141 0.000 1.531 39 V HN 0.781 nan 8.190 nan 0.000 0.493 40 D N 1.241 121.700 120.400 0.100 0.000 2.432 40 D HA 0.179 4.811 4.640 -0.012 0.000 0.258 40 D C 0.429 176.740 176.300 0.018 0.000 1.146 40 D CA -0.501 53.579 54.000 0.133 0.000 1.015 40 D CB 0.876 41.734 40.800 0.097 0.000 1.107 40 D HN 0.308 nan 8.370 nan 0.000 0.529 41 N N -0.204 118.553 118.700 0.096 0.000 2.237 41 N HA -0.109 4.624 4.740 -0.012 0.000 0.222 41 N C 0.475 176.005 175.510 0.033 0.000 1.311 41 N CA -0.042 53.042 53.050 0.055 0.000 0.880 41 N CB -0.171 38.385 38.487 0.115 0.000 1.106 41 N HN 0.421 nan 8.380 nan 0.000 0.435 42 C N -0.216 119.151 119.300 0.112 0.000 2.674 42 C HA 0.176 4.629 4.460 -0.012 0.000 0.405 42 C C 1.788 176.829 174.990 0.084 0.000 1.285 42 C CA 0.279 59.391 59.018 0.157 0.000 1.845 42 C CB -0.797 27.055 27.740 0.186 0.000 2.689 42 C HN 0.731 nan 8.230 nan 0.000 0.643 43 A N 4.117 127.027 122.820 0.150 0.000 1.942 43 A HA 0.154 4.466 4.320 -0.012 0.000 0.209 43 A C 1.911 179.462 177.584 -0.056 0.000 1.214 43 A CA 0.951 53.022 52.037 0.056 0.000 0.686 43 A CB -0.394 18.666 19.000 0.100 0.000 0.871 43 A HN 0.877 nan 8.150 nan 0.000 0.460 44 I N 0.754 121.258 120.570 -0.110 0.000 2.090 44 I HA -0.276 3.887 4.170 -0.012 0.000 0.236 44 I C 2.319 178.345 176.117 -0.152 0.000 1.064 44 I CA 1.238 62.372 61.300 -0.277 0.000 1.324 44 I CB -0.896 36.866 38.000 -0.397 0.000 1.044 44 I HN 0.551 nan 8.210 nan 0.000 0.399 45 c N 0.136 118.670 118.600 -0.109 0.000 2.388 45 c HA 0.315 4.877 4.570 -0.012 0.000 0.121 45 c C 1.791 175.837 174.090 -0.073 0.000 2.876 45 c CA -0.057 56.209 56.329 -0.105 0.000 1.770 45 c CB -0.254 42.159 42.510 -0.162 0.000 2.242 45 c HN 0.539 nan 8.230 nan 0.000 0.232 46 R N -0.789 119.667 120.500 -0.074 0.000 2.289 46 R HA 0.148 4.480 4.340 -0.012 0.000 0.176 46 R C -0.982 175.322 176.300 0.006 0.000 0.625 46 R CA -0.110 55.976 56.100 -0.024 0.000 0.896 46 R CB -0.651 29.636 30.300 -0.022 0.000 1.430 46 R HN 0.713 nan 8.270 nan 0.000 0.473 47 N N 0.298 118.983 118.700 -0.024 0.000 2.467 47 N HA 0.040 4.772 4.740 -0.012 0.000 0.262 47 N C -0.487 175.130 175.510 0.179 0.000 1.234 47 N CA -0.194 52.888 53.050 0.053 0.000 0.952 47 N CB 0.301 38.791 38.487 0.004 0.000 1.158 47 N HN 0.115 nan 8.380 nan 0.000 0.463 48 H N 0.772 119.918 119.070 0.127 0.000 3.094 48 H HA -0.008 4.541 4.556 -0.013 0.000 0.320 48 H C 1.159 176.624 175.328 0.228 0.000 1.000 48 H CA 0.438 56.571 56.048 0.141 0.000 1.413 48 H CB 0.222 30.042 29.762 0.096 0.000 1.405 48 H HN 0.558 nan 8.280 nan 0.000 0.586 49 I N 3.602 123.932 120.570 -0.400 0.000 2.381 49 I HA -0.320 3.842 4.170 -0.012 0.000 0.255 49 I C 1.993 177.913 176.117 -0.328 0.000 1.140 49 I CA 1.428 62.523 61.300 -0.343 0.000 1.404 49 I CB -0.232 37.538 38.000 -0.384 0.000 1.075 49 I HN 0.663 nan 8.210 nan 0.000 0.433 50 M N -0.553 118.915 119.600 -0.221 0.000 2.502 50 M HA 0.111 4.584 4.480 -0.012 0.000 0.243 50 M C 0.187 176.595 176.300 0.180 0.000 1.130 50 M CA 0.647 56.018 55.300 0.118 0.000 1.055 50 M CB 0.109 32.916 32.600 0.345 0.000 1.457 50 M HN 0.022 nan 8.290 nan 0.000 0.488 51 D N -0.448 120.101 120.400 0.249 0.000 2.494 51 D HA 0.332 4.965 4.640 -0.012 0.000 0.259 51 D C -0.299 176.182 176.300 0.302 0.000 1.109 51 D CA -0.524 53.619 54.000 0.238 0.000 1.040 51 D CB 0.932 41.873 40.800 0.235 0.000 1.175 51 D HN 0.052 nan 8.370 nan 0.000 0.584 52 L N 0.415 121.761 121.223 0.206 0.000 2.483 52 L HA 0.079 4.412 4.340 -0.012 0.000 0.277 52 L C 0.702 177.654 176.870 0.136 0.000 1.248 52 L CA -0.182 54.770 54.840 0.187 0.000 0.825 52 L CB 0.102 42.221 42.059 0.101 0.000 1.096 52 L HN 0.529 nan 8.230 nan 0.000 0.512 53 c N -0.240 118.385 118.600 0.042 0.000 2.486 53 c HA 0.438 5.000 4.570 -0.012 0.000 0.348 53 c C 1.839 175.861 174.090 -0.113 0.000 1.203 53 c CA -1.054 55.151 56.329 -0.208 0.000 1.911 53 c CB 0.770 43.039 42.510 -0.402 0.000 2.340 53 c HN 0.897 nan 8.230 nan 0.000 0.511 54 I N 0.874 121.361 120.570 -0.138 0.000 2.247 54 I HA -0.359 3.803 4.170 -0.012 0.000 0.249 54 I C 2.493 178.570 176.117 -0.068 0.000 1.027 54 I CA 2.409 63.657 61.300 -0.086 0.000 1.316 54 I CB -0.306 37.642 38.000 -0.086 0.000 1.007 54 I HN 0.840 nan 8.210 nan 0.000 0.430 55 E N -0.667 119.484 120.200 -0.080 0.000 2.102 55 E HA -0.102 4.241 4.350 -0.012 0.000 0.190 55 E C 2.242 178.797 176.600 -0.075 0.000 0.971 55 E CA 1.266 57.614 56.400 -0.086 0.000 0.821 55 E CB -0.031 29.592 29.700 -0.129 0.000 0.777 55 E HN 0.571 nan 8.360 nan 0.000 0.460 56 c N 0.897 119.460 118.600 -0.063 0.000 2.541 56 c HA -0.097 4.465 4.570 -0.012 0.000 0.282 56 c C 2.613 176.700 174.090 -0.005 0.000 1.263 56 c CA 0.471 56.784 56.329 -0.025 0.000 1.709 56 c CB -0.845 41.682 42.510 0.029 0.000 2.097 56 c HN 0.444 nan 8.230 nan 0.000 0.480 57 Q N 0.324 120.128 119.800 0.006 0.000 2.576 57 Q HA -0.102 4.231 4.340 -0.012 0.000 0.218 57 Q C 1.778 177.777 176.000 -0.001 0.000 0.983 57 Q CA 1.214 57.024 55.803 0.011 0.000 0.920 57 Q CB -0.020 28.729 28.738 0.019 0.000 0.973 57 Q HN 0.765 nan 8.270 nan 0.000 0.528 58 A N -0.224 122.588 122.820 -0.013 0.000 1.999 58 A HA 0.122 4.435 4.320 -0.012 0.000 0.200 58 A C 1.072 178.647 177.584 -0.015 0.000 1.363 58 A CA -0.031 51.997 52.037 -0.015 0.000 0.844 58 A CB 0.353 19.339 19.000 -0.023 0.000 0.954 58 A HN 0.248 nan 8.150 nan 0.000 0.481 59 N N 0.588 119.275 118.700 -0.021 0.000 2.376 59 N HA 0.054 4.787 4.740 -0.012 0.000 0.249 59 N C 0.305 175.807 175.510 -0.014 0.000 1.140 59 N CA 0.032 53.070 53.050 -0.020 0.000 0.870 59 N CB 0.766 39.234 38.487 -0.031 0.000 1.124 59 N HN 0.589 nan 8.380 nan 0.000 0.505 60 Q N 0.473 120.270 119.800 -0.006 0.000 2.244 60 Q HA 0.230 4.563 4.340 -0.012 0.000 0.239 60 Q C 0.608 176.610 176.000 0.003 0.000 0.890 60 Q CA -0.260 55.544 55.803 0.002 0.000 0.964 60 Q CB 0.196 28.940 28.738 0.010 0.000 1.076 60 Q HN 0.253 nan 8.270 nan 0.000 0.447 61 A N -0.150 122.669 122.820 -0.001 0.000 2.275 61 A HA 0.164 4.477 4.320 -0.012 0.000 0.212 61 A C 0.602 178.187 177.584 0.001 0.000 1.201 61 A CA 0.718 52.755 52.037 0.000 0.000 0.843 61 A CB 0.221 19.220 19.000 -0.002 0.000 0.873 61 A HN 0.505 nan 8.150 nan 0.000 0.492 62 S N -2.702 112.999 115.700 0.002 0.000 2.806 62 S HA 0.627 5.090 4.470 -0.012 0.000 0.294 62 S C 0.300 174.902 174.600 0.004 0.000 1.239 62 S CA -0.178 58.024 58.200 0.003 0.000 1.052 62 S CB 0.000 63.201 63.200 0.001 0.000 1.332 62 S HN 1.440 nan 8.310 nan 0.000 0.516 68 c N 4.535 123.356 118.600 0.368 0.000 2.550 68 c HA 0.070 4.633 4.570 -0.012 0.000 0.404 68 c C 1.078 175.318 174.090 0.250 0.000 1.406 68 c CA 0.696 57.305 56.329 0.466 0.000 1.368 68 c CB -2.371 40.414 42.510 0.458 0.000 2.363 68 c HN 0.506 nan 8.230 nan 0.000 0.625 69 T N 0.847 115.501 114.554 0.167 0.000 2.870 69 T HA 0.734 5.076 4.350 -0.012 0.000 0.277 69 T C 0.057 174.809 174.700 0.087 0.000 1.000 69 T CA -0.661 61.482 62.100 0.072 0.000 0.982 69 T CB 1.080 69.985 68.868 0.061 0.000 1.249 69 T HN 0.580 nan 8.240 nan 0.000 0.589 70 V N -2.167 117.824 119.914 0.129 0.000 2.834 70 V HA 0.952 5.064 4.120 -0.012 0.000 0.313 70 V C -0.253 176.002 176.094 0.267 0.000 1.060 70 V CA -1.133 61.258 62.300 0.151 0.000 0.989 70 V CB 0.549 32.464 31.823 0.154 0.000 1.041 70 V HN 1.439 nan 8.190 nan 0.000 0.459 71 A N 2.430 125.412 122.820 0.271 0.000 2.515 71 A HA 0.853 5.166 4.320 -0.012 0.000 0.298 71 A C -1.648 176.153 177.584 0.361 0.000 1.059 71 A CA -0.622 51.640 52.037 0.375 0.000 0.698 71 A CB 1.331 20.632 19.000 0.501 0.000 1.289 71 A HN 0.914 nan 8.150 nan 0.000 0.404 72 W N 0.482 121.915 121.300 0.222 0.000 2.719 72 W HA 0.653 5.305 4.660 -0.013 0.000 0.352 72 W C 0.537 177.102 176.519 0.076 0.000 1.085 72 W CA -0.115 57.326 57.345 0.160 0.000 1.187 72 W CB 2.085 31.557 29.460 0.019 0.000 1.417 72 W HN 1.012 nan 8.180 nan 0.000 0.557 73 G N 0.025 108.877 108.800 0.086 0.000 2.432 73 G HA2 0.410 4.362 3.960 -0.012 0.000 0.331 73 G HA3 0.410 4.362 3.960 -0.012 0.000 0.331 73 G C 0.058 174.787 174.900 -0.285 0.000 1.170 73 G CA -0.751 43.932 45.100 -0.695 0.000 0.943 73 G HN 0.399 nan 8.290 nan 0.000 0.483 74 V N 0.619 120.317 119.914 -0.359 0.000 2.794 74 V HA -0.245 3.868 4.120 -0.012 0.000 0.260 74 V C 2.678 178.747 176.094 -0.041 0.000 1.103 74 V CA 2.017 64.229 62.300 -0.147 0.000 1.125 74 V CB -0.964 30.777 31.823 -0.136 0.000 0.702 74 V HN 0.933 nan 8.190 nan 0.000 0.494 75 C N -0.974 118.316 119.300 -0.016 0.000 2.573 75 C HA 0.351 4.803 4.460 -0.012 0.000 0.273 75 C C 1.485 176.670 174.990 0.324 0.000 1.346 75 C CA -0.211 58.929 59.018 0.202 0.000 1.702 75 C CB -2.017 25.888 27.740 0.275 0.000 1.751 75 C HN 0.697 nan 8.230 nan 0.000 0.583 76 N N -0.364 118.440 118.700 0.173 0.000 2.828 76 N HA -0.217 4.516 4.740 -0.012 0.000 0.248 76 N C -0.463 175.194 175.510 0.244 0.000 1.044 76 N CA 1.002 54.145 53.050 0.155 0.000 0.851 76 N CB -2.254 36.031 38.487 -0.336 0.000 1.136 76 N HN 0.891 nan 8.380 nan 0.000 0.572 77 H N -0.381 118.838 119.070 0.248 0.000 2.487 77 H HA 0.668 5.218 4.556 -0.011 0.000 0.333 77 H C 0.162 175.210 175.328 -0.467 0.000 1.114 77 H CA 0.146 56.149 56.048 -0.074 0.000 1.310 77 H CB 1.352 31.078 29.762 -0.059 0.000 1.462 77 H HN 0.304 nan 8.280 nan 0.000 0.516 78 A N 3.493 125.803 122.820 -0.849 0.000 2.371 78 A HA 0.660 4.972 4.320 -0.012 0.000 0.311 78 A C -1.451 175.486 177.584 -1.078 0.000 1.068 78 A CA -0.468 50.932 52.037 -1.061 0.000 0.744 78 A CB 0.569 18.620 19.000 -1.581 0.000 1.239 78 A HN 0.546 nan 8.150 nan 0.000 0.435 79 F N -0.736 119.121 119.950 -0.155 0.000 2.726 79 F HA 0.496 5.016 4.527 -0.012 0.000 0.324 79 F C 0.012 175.823 175.800 0.018 0.000 1.140 79 F CA -0.867 57.099 58.000 -0.057 0.000 0.964 79 F CB 0.819 39.771 39.000 -0.081 0.000 1.399 79 F HN 0.562 nan 8.300 nan 0.000 0.491 80 H N 0.479 119.669 119.070 0.200 0.000 2.764 80 H HA 0.114 4.663 4.556 -0.012 0.000 0.341 80 H C 0.663 176.108 175.328 0.195 0.000 1.072 80 H CA -0.045 56.107 56.048 0.174 0.000 1.444 80 H CB 0.429 30.280 29.762 0.149 0.000 1.458 80 H HN 0.602 nan 8.280 nan 0.000 0.572 81 F N 2.231 122.277 119.950 0.161 0.000 2.202 81 F HA -0.249 4.270 4.527 -0.013 0.000 0.301 81 F C 1.623 177.474 175.800 0.085 0.000 1.082 81 F CA 1.658 59.718 58.000 0.099 0.000 1.313 81 F CB -0.033 38.956 39.000 -0.019 0.000 1.024 81 F HN 0.696 nan 8.300 nan 0.000 0.495 82 H N -1.676 117.411 119.070 0.028 0.000 2.423 82 H HA -0.120 4.429 4.556 -0.012 0.000 0.297 82 H C 2.214 177.464 175.328 -0.130 0.000 1.075 82 H CA 1.476 57.463 56.048 -0.101 0.000 1.342 82 H CB -0.264 29.529 29.762 0.052 0.000 1.395 82 H HN 0.339 nan 8.280 nan 0.000 0.530 83 c N -0.271 118.361 118.600 0.052 0.000 2.505 83 c HA 0.006 4.568 4.570 -0.012 0.000 0.279 83 c C 2.578 176.574 174.090 -0.157 0.000 1.316 83 c CA -0.046 56.255 56.329 -0.047 0.000 1.720 83 c CB -0.537 41.946 42.510 -0.045 0.000 2.050 83 c HN 0.533 nan 8.230 nan 0.000 0.493 84 I N 1.320 121.754 120.570 -0.227 0.000 2.761 84 I HA -0.058 4.105 4.170 -0.012 0.000 0.261 84 I C 2.247 178.185 176.117 -0.300 0.000 1.198 84 I CA 1.301 62.347 61.300 -0.423 0.000 1.482 84 I CB -0.365 37.293 38.000 -0.571 0.000 1.100 84 I HN 0.135 nan 8.210 nan 0.000 0.445 85 S N 0.430 115.965 115.700 -0.275 0.000 2.371 85 S HA -0.102 4.360 4.470 -0.012 0.000 0.224 85 S C 2.134 176.651 174.600 -0.137 0.000 1.029 85 S CA 0.883 58.943 58.200 -0.233 0.000 0.978 85 S CB -0.328 62.575 63.200 -0.495 0.000 0.833 85 S HN 0.456 nan 8.310 nan 0.000 0.466 86 R N -0.653 119.778 120.500 -0.115 0.000 2.092 86 R HA -0.130 4.202 4.340 -0.012 0.000 0.231 86 R C 2.099 178.354 176.300 -0.076 0.000 1.119 86 R CA 1.333 57.389 56.100 -0.073 0.000 0.970 86 R CB -0.297 29.977 30.300 -0.044 0.000 0.864 86 R HN 0.498 nan 8.270 nan 0.000 0.440 87 W N 1.199 122.350 121.300 -0.250 0.000 2.381 87 W HA -0.082 4.571 4.660 -0.012 0.000 0.301 87 W C 1.717 178.081 176.519 -0.257 0.000 1.205 87 W CA 1.112 58.294 57.345 -0.272 0.000 1.285 87 W CB -0.338 28.891 29.460 -0.385 0.000 1.133 87 W HN 0.022 nan 8.180 nan 0.000 0.521 88 L N 0.616 121.718 121.223 -0.201 0.000 2.349 88 L HA -0.243 4.089 4.340 -0.012 0.000 0.220 88 L C 2.134 178.846 176.870 -0.262 0.000 1.130 88 L CA 1.325 56.011 54.840 -0.257 0.000 0.791 88 L CB -0.690 41.273 42.059 -0.160 0.000 0.918 88 L HN -0.036 nan 8.230 nan 0.000 0.444 89 K N -0.733 119.521 120.400 -0.244 0.000 2.288 89 K HA -0.104 4.208 4.320 -0.012 0.000 0.201 89 K C 2.174 178.615 176.600 -0.264 0.000 1.048 89 K CA 1.559 57.730 56.287 -0.193 0.000 0.956 89 K CB -0.050 32.368 32.500 -0.137 0.000 0.746 89 K HN 0.454 nan 8.250 nan 0.000 0.461 90 T N -1.599 112.692 114.554 -0.437 0.000 2.901 90 T HA 0.006 4.349 4.350 -0.012 0.000 0.252 90 T C 0.788 175.224 174.700 -0.440 0.000 1.035 90 T CA 0.102 61.937 62.100 -0.441 0.000 1.142 90 T CB 0.213 68.736 68.868 -0.574 0.000 0.869 90 T HN 0.002 nan 8.240 nan 0.000 0.442 91 R N -0.013 120.116 120.500 -0.617 0.000 2.561 91 R HA 0.319 4.651 4.340 -0.012 0.000 0.266 91 R C -1.511 174.571 176.300 -0.363 0.000 1.091 91 R CA -0.541 55.303 56.100 -0.427 0.000 0.927 91 R CB 1.500 31.568 30.300 -0.386 0.000 1.240 91 R HN 0.014 nan 8.270 nan 0.000 0.449 92 Q N 2.635 122.355 119.800 -0.133 0.000 2.903 92 Q HA 0.158 4.490 4.340 -0.012 0.000 0.295 92 Q C -0.673 175.410 176.000 0.138 0.000 1.157 92 Q CA -0.051 55.754 55.803 0.003 0.000 0.930 92 Q CB 0.014 28.790 28.738 0.063 0.000 1.571 92 Q HN 0.390 nan 8.270 nan 0.000 0.440 93 V N -3.786 116.231 119.914 0.172 0.000 3.141 93 V HA 0.553 4.665 4.120 -0.012 0.000 0.312 93 V C -0.283 176.071 176.094 0.434 0.000 1.157 93 V CA -1.686 60.807 62.300 0.322 0.000 1.041 93 V CB 1.464 33.436 31.823 0.248 0.000 1.071 93 V HN 0.209 nan 8.190 nan 0.000 0.441 94 C N 3.604 123.138 119.300 0.390 0.000 2.632 94 C HA 0.484 4.937 4.460 -0.012 0.000 0.415 94 C C -0.557 174.332 174.990 -0.169 0.000 1.332 94 C CA -0.586 58.572 59.018 0.234 0.000 1.874 94 C CB 0.662 28.663 27.740 0.436 0.000 2.596 94 C HN 0.898 nan 8.230 nan 0.000 0.590 95 P HA -0.135 nan 4.420 nan 0.000 0.215 95 P C 1.472 178.459 177.300 -0.523 0.000 1.153 95 P CA 1.659 64.114 63.100 -1.075 0.000 0.853 95 P CB 0.034 30.889 31.700 -1.408 0.000 0.788 96 L N -0.966 120.009 121.223 -0.414 0.000 2.007 96 L HA -0.032 4.300 4.340 -0.012 0.000 0.205 96 L C 1.618 178.322 176.870 -0.277 0.000 1.073 96 L CA 1.154 55.746 54.840 -0.414 0.000 0.744 96 L CB -1.009 40.575 42.059 -0.792 0.000 0.898 96 L HN 0.143 nan 8.230 nan 0.000 0.435 97 D N -1.080 119.196 120.400 -0.206 0.000 2.511 97 D HA 0.055 4.687 4.640 -0.012 0.000 0.283 97 D C -0.123 176.174 176.300 -0.006 0.000 1.198 97 D CA -0.488 53.473 54.000 -0.064 0.000 1.097 97 D CB 0.590 41.402 40.800 0.021 0.000 1.160 97 D HN 0.029 nan 8.370 nan 0.000 0.589 98 N N -0.891 117.839 118.700 0.051 0.000 2.466 98 N HA 0.122 4.854 4.740 -0.012 0.000 0.272 98 N C -0.652 174.925 175.510 0.113 0.000 1.455 98 N CA -0.197 52.906 53.050 0.088 0.000 0.875 98 N CB 1.470 39.998 38.487 0.069 0.000 1.372 98 N HN 0.224 nan 8.380 nan 0.000 0.492 99 R N 1.497 122.077 120.500 0.132 0.000 2.531 99 R HA 0.125 4.457 4.340 -0.012 0.000 0.273 99 R C 0.678 177.074 176.300 0.161 0.000 1.070 99 R CA -0.584 55.594 56.100 0.130 0.000 1.112 99 R CB 0.951 31.327 30.300 0.126 0.000 1.049 99 R HN 0.184 nan 8.270 nan 0.000 0.508 100 E N 2.996 123.272 120.200 0.127 0.000 2.568 100 E HA -0.197 4.145 4.350 -0.012 0.000 0.262 100 E C -0.673 176.029 176.600 0.171 0.000 0.961 100 E CA 0.371 56.855 56.400 0.139 0.000 0.945 100 E CB 0.709 30.463 29.700 0.091 0.000 0.924 100 E HN 0.539 nan 8.360 nan 0.000 0.467 101 W N 2.519 123.834 121.300 0.024 0.000 2.381 101 W HA 0.383 5.036 4.660 -0.010 0.000 0.329 101 W C -0.765 175.731 176.519 -0.038 0.000 1.157 101 W CA -0.597 56.736 57.345 -0.020 0.000 1.240 101 W CB 1.147 30.566 29.460 -0.070 0.000 1.199 101 W HN 0.734 nan 8.180 nan 0.000 0.579 102 E N 4.958 124.521 120.200 -1.061 0.000 2.313 102 E HA 0.186 4.528 4.350 -0.012 0.000 0.280 102 E C -1.521 174.581 176.600 -0.830 0.000 0.898 102 E CA -0.643 55.382 56.400 -0.624 0.000 0.803 102 E CB 1.098 30.651 29.700 -0.244 0.000 1.286 102 E HN 0.249 nan 8.360 nan 0.000 0.401 103 F N 2.902 122.722 119.950 -0.217 0.000 2.578 103 F HA -0.014 4.506 4.527 -0.013 0.000 0.376 103 F C 1.644 177.427 175.800 -0.029 0.000 1.085 103 F CA 0.509 58.487 58.000 -0.037 0.000 1.260 103 F CB 0.809 39.915 39.000 0.176 0.000 1.095 103 F HN 0.601 nan 8.300 nan 0.000 0.573 104 Q N 2.744 122.621 119.800 0.130 0.000 2.287 104 Q HA 0.151 4.484 4.340 -0.012 0.000 0.201 104 Q C -0.224 175.873 176.000 0.162 0.000 0.946 104 Q CA 1.015 56.875 55.803 0.095 0.000 0.868 104 Q CB 0.411 29.172 28.738 0.039 0.000 0.967 104 Q HN 0.613 nan 8.270 nan 0.000 0.516 105 K N -1.584 118.957 120.400 0.234 0.000 2.546 105 K HA 0.206 4.518 4.320 -0.012 0.000 0.264 105 K C -1.098 175.685 176.600 0.306 0.000 0.937 105 K CA -0.497 55.928 56.287 0.230 0.000 0.833 105 K CB 0.760 33.246 32.500 -0.023 0.000 1.378 105 K HN -0.013 nan 8.250 nan 0.000 0.432 106 Y N 0.312 120.691 120.300 0.132 0.000 2.483 106 Y HA 0.252 4.795 4.550 -0.013 0.000 0.258 106 Y C 1.253 177.206 175.900 0.089 0.000 1.083 106 Y CA 0.152 58.305 58.100 0.089 0.000 1.283 106 Y CB 0.580 38.965 38.460 -0.124 0.000 1.178 106 Y HN 0.747 nan 8.280 nan 0.000 0.515 107 G N 0.208 109.137 108.800 0.215 0.000 2.474 107 G HA2 -0.031 3.922 3.960 -0.012 0.000 0.233 107 G HA3 -0.031 3.922 3.960 -0.012 0.000 0.233 107 G C -0.212 174.807 174.900 0.198 0.000 1.278 107 G CA 0.016 45.198 45.100 0.137 0.000 0.861 107 G HN 0.319 nan 8.290 nan 0.000 0.567 108 H N 0.000 119.122 119.070 0.087 0.000 2.539 108 H HA 0.000 4.549 4.556 -0.011 0.000 0.296 108 H CA 0.000 56.117 56.048 0.114 0.000 1.023 108 H CB 0.000 29.805 29.762 0.072 0.000 1.292 108 H HN 0.000 nan 8.280 nan 0.000 0.496