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 2pe6_1_B DATA FIRST_RESID 21 DATA SEQUENCE YIKLKVIGQD SSEIHFKVKM TTHLKKLKES YCQRQGVPMN SLRFLFEGQR DATA SEQUENCE IADNHTPKEL GMEEEDVIEV YQEQ 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.000 21 Y C 0.000 175.906 175.900 0.010 0.000 0.000 21 Y CA 0.000 58.107 58.100 0.011 0.000 0.000 21 Y CB 0.000 38.470 38.460 0.017 0.000 0.000 22 I N 1.869 122.447 120.570 0.013 0.000 2.827 22 I HA 0.440 4.612 4.170 0.004 0.000 0.298 22 I C -0.556 175.580 176.117 0.031 0.000 1.235 22 I CA -1.389 59.918 61.300 0.012 0.000 1.021 22 I CB 2.208 40.203 38.000 -0.010 0.000 1.259 22 I HN 0.776 nan 8.210 nan 0.000 0.427 23 K N 5.685 126.109 120.400 0.040 0.000 2.211 23 K HA 0.725 5.048 4.320 0.004 0.000 0.275 23 K C -1.659 174.987 176.600 0.077 0.000 1.024 23 K CA -0.384 55.946 56.287 0.071 0.000 0.887 23 K CB 1.002 33.542 32.500 0.067 0.000 1.084 23 K HN 0.519 nan 8.250 nan 0.000 0.463 24 L N 4.339 125.630 121.223 0.112 0.000 2.386 24 L HA 0.468 4.811 4.340 0.004 0.000 0.271 24 L C -0.595 176.361 176.870 0.143 0.000 0.993 24 L CA -0.993 53.899 54.840 0.086 0.000 0.819 24 L CB 2.156 44.224 42.059 0.015 0.000 1.294 24 L HN 0.538 nan 8.230 nan 0.000 0.414 25 K N 2.712 123.160 120.400 0.081 0.000 2.265 25 K HA 0.508 4.830 4.320 0.004 0.000 0.267 25 K C -1.081 175.510 176.600 -0.015 0.000 0.994 25 K CA -0.652 55.639 56.287 0.006 0.000 0.860 25 K CB 2.490 34.967 32.500 -0.038 0.000 1.099 25 K HN 0.223 nan 8.250 nan 0.000 0.448 26 V N 6.042 125.948 119.914 -0.013 0.000 2.333 26 V HA 0.371 4.494 4.120 0.004 0.000 0.274 26 V C 0.034 176.055 176.094 -0.122 0.000 1.028 26 V CA -0.497 61.739 62.300 -0.107 0.000 0.851 26 V CB 0.391 32.066 31.823 -0.246 0.000 1.000 26 V HN 0.623 nan 8.190 nan 0.000 0.456 27 I N 3.305 123.797 120.570 -0.130 0.000 3.067 27 I HA 0.962 5.135 4.170 0.004 0.000 0.312 27 I C 0.616 176.633 176.117 -0.167 0.000 1.073 27 I CA -0.720 60.514 61.300 -0.110 0.000 1.016 27 I CB 2.353 40.301 38.000 -0.086 0.000 1.227 27 I HN 0.655 nan 8.210 nan 0.000 0.456 28 G N 0.500 109.214 108.800 -0.143 0.000 2.687 28 G HA2 0.313 4.276 3.960 0.004 0.000 0.291 28 G HA3 0.313 4.276 3.960 0.004 0.000 0.291 28 G C -0.305 174.492 174.900 -0.172 0.000 1.420 28 G CA -0.262 44.706 45.100 -0.220 0.000 0.796 28 G HN 0.493 nan 8.290 nan 0.000 0.485 29 Q N -0.006 119.676 119.800 -0.197 0.000 2.133 29 Q HA -0.191 4.152 4.340 0.004 0.000 0.208 29 Q C 1.658 177.622 176.000 -0.059 0.000 0.991 29 Q CA 3.165 58.902 55.803 -0.110 0.000 0.867 29 Q CB -0.368 28.322 28.738 -0.080 0.000 0.911 29 Q HN 0.669 nan 8.270 nan 0.000 0.417 30 D N -1.599 118.771 120.400 -0.049 0.000 2.338 30 D HA 0.089 4.732 4.640 0.004 0.000 0.239 30 D C 0.038 176.327 176.300 -0.019 0.000 1.095 30 D CA 0.703 54.688 54.000 -0.024 0.000 0.888 30 D CB -0.039 40.753 40.800 -0.014 0.000 0.899 30 D HN 0.170 nan 8.370 nan 0.000 0.525 31 S N -1.336 114.345 115.700 -0.031 0.000 3.146 31 S HA -0.266 4.206 4.470 0.004 0.000 0.285 31 S C 0.515 175.109 174.600 -0.011 0.000 1.293 31 S CA 0.791 58.977 58.200 -0.024 0.000 1.137 31 S CB -2.366 60.827 63.200 -0.012 0.000 1.357 31 S HN 0.761 nan 8.310 nan 0.000 0.678 32 S N 1.105 116.807 115.700 0.002 0.000 2.670 32 S HA 0.275 4.748 4.470 0.004 0.000 0.308 32 S C -0.359 174.257 174.600 0.026 0.000 1.232 32 S CA -0.134 58.084 58.200 0.031 0.000 1.126 32 S CB 0.680 63.920 63.200 0.067 0.000 0.897 32 S HN 0.401 nan 8.310 nan 0.000 0.508 33 E N 3.472 123.675 120.200 0.006 0.000 2.115 33 E HA 0.532 4.884 4.350 0.004 0.000 0.282 33 E C -0.900 175.664 176.600 -0.061 0.000 0.987 33 E CA -0.399 55.962 56.400 -0.065 0.000 0.797 33 E CB 0.412 30.077 29.700 -0.057 0.000 1.086 33 E HN 0.736 nan 8.360 nan 0.000 0.397 34 I N 5.102 125.621 120.570 -0.085 0.000 2.497 34 I HA 0.259 4.431 4.170 0.004 0.000 0.284 34 I C -0.720 175.362 176.117 -0.058 0.000 1.060 34 I CA -0.914 60.395 61.300 0.014 0.000 1.071 34 I CB 1.286 39.464 38.000 0.296 0.000 1.216 34 I HN 0.573 nan 8.210 nan 0.000 0.442 35 H N 5.342 124.382 119.070 -0.050 0.000 2.488 35 H HA 0.702 5.261 4.556 0.004 0.000 0.347 35 H C -1.028 174.163 175.328 -0.229 0.000 1.174 35 H CA -0.102 55.943 56.048 -0.004 0.000 1.307 35 H CB 1.083 30.831 29.762 -0.024 0.000 1.517 35 H HN 0.298 nan 8.280 nan 0.000 0.554 36 F N -0.575 119.459 119.950 0.139 0.000 2.715 36 F HA 0.485 5.016 4.527 0.006 0.000 0.318 36 F C -0.760 175.070 175.800 0.051 0.000 1.141 36 F CA -0.999 57.049 58.000 0.079 0.000 0.950 36 F CB 1.680 40.709 39.000 0.047 0.000 1.374 36 F HN 0.218 nan 8.300 nan 0.000 0.477 37 K N 1.261 121.813 120.400 0.253 0.000 2.565 37 K HA 0.761 5.083 4.320 0.004 0.000 0.249 37 K C -1.792 174.873 176.600 0.110 0.000 0.958 37 K CA -0.547 55.819 56.287 0.132 0.000 0.806 37 K CB 2.104 34.651 32.500 0.079 0.000 1.194 37 K HN 0.496 nan 8.250 nan 0.000 0.434 38 V N -0.509 119.442 119.914 0.062 0.000 3.012 38 V HA 0.616 4.738 4.120 0.004 0.000 0.307 38 V C -0.351 175.749 176.094 0.011 0.000 1.166 38 V CA -1.253 61.066 62.300 0.031 0.000 0.974 38 V CB 1.912 33.736 31.823 0.001 0.000 1.040 38 V HN 0.453 nan 8.190 nan 0.000 0.428 39 K N 1.549 121.955 120.400 0.010 0.000 2.344 39 K HA 0.260 4.582 4.320 0.004 0.000 0.260 39 K C 0.823 177.419 176.600 -0.007 0.000 0.988 39 K CA 0.366 56.656 56.287 0.005 0.000 0.909 39 K CB 0.333 32.839 32.500 0.009 0.000 0.968 39 K HN 0.904 nan 8.250 nan 0.000 0.505 40 M N 0.961 120.556 119.600 -0.007 0.000 2.476 40 M HA -0.047 4.436 4.480 0.004 0.000 0.262 40 M C 0.638 176.928 176.300 -0.015 0.000 1.079 40 M CA 1.710 57.000 55.300 -0.016 0.000 1.104 40 M CB 0.184 32.778 32.600 -0.009 0.000 1.409 40 M HN 0.699 nan 8.290 nan 0.000 0.467 41 T N -1.220 113.332 114.554 -0.002 0.000 2.975 41 T HA 0.154 4.507 4.350 0.004 0.000 0.257 41 T C 0.541 175.257 174.700 0.027 0.000 1.003 41 T CA 0.462 62.568 62.100 0.009 0.000 0.932 41 T CB -0.329 68.550 68.868 0.018 0.000 1.087 41 T HN 0.463 nan 8.240 nan 0.000 0.512 42 T N 1.366 115.933 114.554 0.021 0.000 2.939 42 T HA 0.016 4.369 4.350 0.004 0.000 0.319 42 T C -0.047 174.688 174.700 0.059 0.000 1.082 42 T CA -0.254 61.871 62.100 0.042 0.000 1.133 42 T CB 0.204 69.085 68.868 0.022 0.000 1.019 42 T HN 0.225 nan 8.240 nan 0.000 0.548 43 H N 1.494 120.545 119.070 -0.032 0.000 3.026 43 H HA 0.176 4.733 4.556 0.002 0.000 0.289 43 H C 1.077 176.367 175.328 -0.063 0.000 1.022 43 H CA -0.452 55.573 56.048 -0.039 0.000 1.477 43 H CB 0.099 29.839 29.762 -0.037 0.000 1.510 43 H HN 0.580 nan 8.280 nan 0.000 0.535 44 L N 3.847 124.978 121.223 -0.154 0.000 2.353 44 L HA -0.175 4.167 4.340 0.004 0.000 0.220 44 L C 2.530 179.301 176.870 -0.166 0.000 1.133 44 L CA 0.986 55.728 54.840 -0.163 0.000 0.798 44 L CB -0.210 41.745 42.059 -0.174 0.000 0.922 44 L HN 0.642 nan 8.230 nan 0.000 0.445 45 K N 0.400 120.736 120.400 -0.107 0.000 2.074 45 K HA -0.235 4.088 4.320 0.004 0.000 0.209 45 K C 2.136 178.695 176.600 -0.069 0.000 1.048 45 K CA 1.283 57.539 56.287 -0.052 0.000 0.926 45 K CB 0.122 32.697 32.500 0.125 0.000 0.713 45 K HN 0.123 nan 8.250 nan 0.000 0.444 46 K N 0.873 121.255 120.400 -0.031 0.000 1.978 46 K HA -0.187 4.136 4.320 0.004 0.000 0.214 46 K C 2.168 178.704 176.600 -0.107 0.000 1.049 46 K CA 1.305 57.566 56.287 -0.043 0.000 0.939 46 K CB -0.745 31.749 32.500 -0.010 0.000 0.721 46 K HN 0.218 nan 8.250 nan 0.000 0.441 47 L N 2.112 123.235 121.223 -0.168 0.000 2.127 47 L HA -0.174 4.168 4.340 0.004 0.000 0.211 47 L C 2.280 178.908 176.870 -0.403 0.000 1.089 47 L CA 1.817 56.486 54.840 -0.286 0.000 0.757 47 L CB -0.439 41.406 42.059 -0.356 0.000 0.899 47 L HN 0.133 nan 8.230 nan 0.000 0.434 48 K N -0.343 119.782 120.400 -0.458 0.000 2.026 48 K HA -0.201 4.122 4.320 0.004 0.000 0.208 48 K C 1.896 178.317 176.600 -0.298 0.000 1.048 48 K CA 2.022 57.888 56.287 -0.702 0.000 0.929 48 K CB -0.103 32.090 32.500 -0.511 0.000 0.713 48 K HN 0.557 nan 8.250 nan 0.000 0.439 49 E N -0.163 119.956 120.200 -0.135 0.000 2.152 49 E HA -0.094 4.259 4.350 0.004 0.000 0.192 49 E C 2.065 178.675 176.600 0.017 0.000 0.983 49 E CA 0.952 57.341 56.400 -0.018 0.000 0.818 49 E CB 0.086 29.779 29.700 -0.013 0.000 0.758 49 E HN 0.194 nan 8.360 nan 0.000 0.467 50 S N 0.833 116.525 115.700 -0.014 0.000 2.353 50 S HA -0.217 4.256 4.470 0.004 0.000 0.222 50 S C 1.791 176.469 174.600 0.131 0.000 1.035 50 S CA 1.276 59.504 58.200 0.047 0.000 1.025 50 S CB -0.466 62.746 63.200 0.021 0.000 0.902 50 S HN 0.345 nan 8.310 nan 0.000 0.440 51 Y N 1.721 122.001 120.300 -0.034 0.000 2.128 51 Y HA -0.273 4.280 4.550 0.004 0.000 0.284 51 Y C 2.616 178.617 175.900 0.167 0.000 1.154 51 Y CA 0.857 59.025 58.100 0.113 0.000 1.149 51 Y CB -0.952 37.621 38.460 0.187 0.000 0.976 51 Y HN 0.294 nan 8.280 nan 0.000 0.505 52 C N 0.156 119.565 119.300 0.181 0.000 2.411 52 C HA -0.229 4.234 4.460 0.004 0.000 0.279 52 C C 2.730 177.717 174.990 -0.005 0.000 1.288 52 C CA 1.553 60.612 59.018 0.068 0.000 1.764 52 C CB -1.386 26.436 27.740 0.136 0.000 1.974 52 C HN 0.700 nan 8.230 nan 0.000 0.498 53 Q N 0.507 120.323 119.800 0.027 0.000 2.020 53 Q HA -0.120 4.223 4.340 0.004 0.000 0.198 53 Q C 2.538 178.541 176.000 0.005 0.000 0.974 53 Q CA 1.052 56.867 55.803 0.021 0.000 0.829 53 Q CB -0.122 28.642 28.738 0.043 0.000 0.894 53 Q HN 0.512 nan 8.270 nan 0.000 0.433 54 R N 0.549 121.067 120.500 0.031 0.000 2.094 54 R HA -0.206 4.136 4.340 0.004 0.000 0.239 54 R C 2.210 178.474 176.300 -0.060 0.000 1.137 54 R CA 1.866 57.985 56.100 0.031 0.000 0.943 54 R CB -0.958 29.431 30.300 0.148 0.000 0.850 54 R HN 0.400 nan 8.270 nan 0.000 0.433 55 Q N -0.402 119.287 119.800 -0.184 0.000 1.723 55 Q HA -0.073 4.270 4.340 0.004 0.000 0.363 55 Q C 0.543 176.478 176.000 -0.109 0.000 0.987 55 Q CA 2.280 57.950 55.803 -0.222 0.000 0.896 55 Q CB -0.273 28.230 28.738 -0.391 0.000 0.941 55 Q HN 0.565 nan 8.270 nan 0.000 0.410 56 G N -1.186 107.560 108.800 -0.090 0.000 2.761 56 G HA2 0.296 4.259 3.960 0.004 0.000 0.230 56 G HA3 0.296 4.259 3.960 0.004 0.000 0.230 56 G C -1.100 173.780 174.900 -0.034 0.000 1.659 56 G CA -0.187 44.885 45.100 -0.046 0.000 0.998 56 G HN 0.845 nan 8.290 nan 0.000 0.506 57 V N -3.323 116.574 119.914 -0.030 0.000 3.114 57 V HA 0.909 5.031 4.120 0.004 0.000 0.308 57 V C -2.558 173.543 176.094 0.012 0.000 1.168 57 V CA -2.800 59.494 62.300 -0.010 0.000 1.015 57 V CB 1.538 33.352 31.823 -0.014 0.000 1.050 57 V HN 0.071 nan 8.190 nan 0.000 0.433 58 P HA 0.086 nan 4.420 nan 0.000 0.267 58 P C 0.663 177.994 177.300 0.052 0.000 1.195 58 P CA 0.006 63.124 63.100 0.030 0.000 0.773 58 P CB 0.346 32.061 31.700 0.026 0.000 0.837 59 M N 3.339 122.974 119.600 0.058 0.000 2.084 59 M HA -0.188 4.295 4.480 0.004 0.000 0.259 59 M C 0.636 176.998 176.300 0.105 0.000 1.072 59 M CA 2.034 57.385 55.300 0.085 0.000 1.107 59 M CB -1.524 31.114 32.600 0.064 0.000 1.299 59 M HN 0.215 nan 8.290 nan 0.000 0.413 60 N N 0.025 118.771 118.700 0.075 0.000 2.683 60 N HA 0.059 4.802 4.740 0.004 0.000 0.256 60 N C 0.298 175.846 175.510 0.063 0.000 1.270 60 N CA 0.553 53.648 53.050 0.073 0.000 0.954 60 N CB -0.326 38.192 38.487 0.052 0.000 1.289 60 N HN 0.548 nan 8.380 nan 0.000 0.508 61 S N -1.687 114.054 115.700 0.068 0.000 2.603 61 S HA 0.290 4.763 4.470 0.004 0.000 0.232 61 S C 0.143 174.769 174.600 0.042 0.000 1.016 61 S CA -0.379 57.849 58.200 0.047 0.000 0.976 61 S CB 0.436 63.657 63.200 0.035 0.000 0.921 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 L N 1.442 122.703 121.223 0.063 0.000 2.422 62 L HA 0.614 4.956 4.340 0.004 0.000 0.264 62 L C -0.485 176.384 176.870 -0.002 0.000 0.984 62 L CA -0.807 54.027 54.840 -0.010 0.000 0.819 62 L CB 2.485 44.514 42.059 -0.050 0.000 1.330 62 L HN 0.100 nan 8.230 nan 0.000 0.410 63 R N 1.776 122.218 120.500 -0.097 0.000 2.494 63 R HA 0.604 4.946 4.340 0.004 0.000 0.305 63 R C -1.790 174.441 176.300 -0.115 0.000 0.959 63 R CA -0.496 55.616 56.100 0.020 0.000 0.864 63 R CB 1.280 31.618 30.300 0.063 0.000 1.159 63 R HN 0.333 nan 8.270 nan 0.000 0.446 64 F N 4.910 124.916 119.950 0.093 0.000 2.427 64 F HA 0.423 4.953 4.527 0.004 0.000 0.346 64 F C -0.454 175.412 175.800 0.110 0.000 1.120 64 F CA -0.732 57.313 58.000 0.077 0.000 1.033 64 F CB 1.321 40.322 39.000 0.003 0.000 1.126 64 F HN 0.237 nan 8.300 nan 0.000 0.462 65 L N 3.811 125.207 121.223 0.288 0.000 2.333 65 L HA 0.634 4.976 4.340 0.004 0.000 0.269 65 L C -1.194 175.859 176.870 0.304 0.000 1.010 65 L CA -0.804 54.185 54.840 0.248 0.000 0.818 65 L CB 1.884 44.057 42.059 0.190 0.000 1.306 65 L HN 0.490 nan 8.230 nan 0.000 0.430 66 F N 1.613 121.602 119.950 0.066 0.000 2.630 66 F HA 0.375 4.904 4.527 0.003 0.000 0.325 66 F C 0.041 175.848 175.800 0.013 0.000 1.184 66 F CA -0.675 57.345 58.000 0.034 0.000 1.011 66 F CB 1.138 40.147 39.000 0.015 0.000 1.268 66 F HN 0.690 nan 8.300 nan 0.000 0.480 67 E N 3.737 123.544 120.200 -0.655 0.000 2.971 67 E HA -0.261 4.092 4.350 0.004 0.000 0.278 67 E C 1.057 177.511 176.600 -0.243 0.000 1.009 67 E CA 1.374 57.441 56.400 -0.555 0.000 0.862 67 E CB -1.489 27.756 29.700 -0.759 0.000 1.436 67 E HN 1.517 nan 8.360 nan 0.000 0.434 68 G N -0.544 108.178 108.800 -0.131 0.000 3.079 68 G HA2 -0.358 3.605 3.960 0.004 0.000 0.214 68 G HA3 -0.358 3.605 3.960 0.004 0.000 0.214 68 G C 0.269 175.149 174.900 -0.035 0.000 1.335 68 G CA 0.330 45.387 45.100 -0.071 0.000 0.822 68 G HN 0.244 nan 8.290 nan 0.000 0.545 69 Q N 1.444 121.227 119.800 -0.028 0.000 2.349 69 Q HA 0.526 4.868 4.340 0.004 0.000 0.287 69 Q C 0.795 176.844 176.000 0.082 0.000 1.044 69 Q CA 0.309 56.125 55.803 0.022 0.000 0.918 69 Q CB 0.416 29.168 28.738 0.024 0.000 1.242 69 Q HN 0.624 nan 8.270 nan 0.000 0.405 70 R N 2.127 122.681 120.500 0.090 0.000 2.438 70 R HA 0.248 4.591 4.340 0.004 0.000 0.287 70 R C -0.541 175.874 176.300 0.190 0.000 1.077 70 R CA -0.285 55.891 56.100 0.127 0.000 1.034 70 R CB 0.378 30.732 30.300 0.090 0.000 0.993 70 R HN 0.617 nan 8.270 nan 0.000 0.459 71 I N 4.047 124.749 120.570 0.219 0.000 2.396 71 I HA 0.195 4.367 4.170 0.004 0.000 0.289 71 I C 0.517 176.737 176.117 0.171 0.000 1.056 71 I CA -0.281 61.167 61.300 0.246 0.000 1.365 71 I CB 1.370 39.467 38.000 0.162 0.000 1.407 71 I HN 0.638 nan 8.210 nan 0.000 0.509 72 A N 4.477 127.400 122.820 0.172 0.000 2.293 72 A HA 0.304 4.627 4.320 0.004 0.000 0.302 72 A C 0.502 177.945 177.584 -0.236 0.000 1.119 72 A CA -0.537 51.369 52.037 -0.218 0.000 0.823 72 A CB 0.494 19.082 19.000 -0.687 0.000 1.097 72 A HN 0.791 nan 8.150 nan 0.000 0.491 73 D N 0.765 121.050 120.400 -0.193 0.000 2.092 73 D HA -0.179 4.464 4.640 0.004 0.000 0.193 73 D C 1.397 177.527 176.300 -0.283 0.000 0.994 73 D CA 1.989 55.892 54.000 -0.160 0.000 0.828 73 D CB -0.116 40.645 40.800 -0.065 0.000 0.963 73 D HN 0.731 nan 8.370 nan 0.000 0.450 74 N N 0.755 119.279 118.700 -0.293 0.000 2.626 74 N HA -0.127 4.616 4.740 0.004 0.000 0.193 74 N C -0.007 175.254 175.510 -0.415 0.000 1.213 74 N CA 0.421 53.232 53.050 -0.398 0.000 0.914 74 N CB -0.278 38.155 38.487 -0.091 0.000 0.994 74 N HN 0.260 nan 8.380 nan 0.000 0.447 75 H N 0.913 119.797 119.070 -0.310 0.000 2.603 75 H HA 0.339 4.896 4.556 0.003 0.000 0.370 75 H C 0.091 175.265 175.328 -0.256 0.000 1.225 75 H CA 0.115 56.034 56.048 -0.214 0.000 1.410 75 H CB 1.089 30.770 29.762 -0.135 0.000 1.495 75 H HN -0.041 nan 8.280 nan 0.000 0.602 76 T N 3.261 117.803 114.554 -0.020 0.000 2.861 76 T HA 0.175 4.528 4.350 0.004 0.000 0.287 76 T C -1.810 172.837 174.700 -0.087 0.000 1.003 76 T CA -1.331 60.728 62.100 -0.068 0.000 0.977 76 T CB 2.051 70.900 68.868 -0.033 0.000 0.996 76 T HN 0.304 nan 8.240 nan 0.000 0.448 77 P HA -0.121 nan 4.420 nan 0.000 0.218 77 P C 1.364 178.611 177.300 -0.088 0.000 1.146 77 P CA 0.930 63.950 63.100 -0.133 0.000 0.813 77 P CB 0.330 31.960 31.700 -0.117 0.000 0.778 78 K N 0.035 120.403 120.400 -0.053 0.000 2.167 78 K HA -0.108 4.214 4.320 0.004 0.000 0.203 78 K C 1.750 178.334 176.600 -0.026 0.000 1.052 78 K CA 1.075 57.344 56.287 -0.029 0.000 0.956 78 K CB -0.027 32.464 32.500 -0.015 0.000 0.735 78 K HN 0.112 nan 8.250 nan 0.000 0.451 79 E N 0.531 120.708 120.200 -0.039 0.000 2.072 79 E HA -0.099 4.254 4.350 0.004 0.000 0.190 79 E C 1.767 178.335 176.600 -0.054 0.000 0.982 79 E CA 0.832 57.206 56.400 -0.042 0.000 0.803 79 E CB 0.085 29.756 29.700 -0.047 0.000 0.755 79 E HN 0.296 nan 8.360 nan 0.000 0.453 80 L N -0.064 121.116 121.223 -0.072 0.000 2.554 80 L HA 0.118 4.461 4.340 0.004 0.000 0.226 80 L C 1.325 178.256 176.870 0.102 0.000 1.137 80 L CA 0.372 55.215 54.840 0.004 0.000 0.863 80 L CB -0.369 41.651 42.059 -0.065 0.000 0.985 80 L HN 0.270 nan 8.230 nan 0.000 0.451 81 G N 0.682 109.500 108.800 0.030 0.000 2.225 81 G HA2 -0.316 3.647 3.960 0.004 0.000 0.267 81 G HA3 -0.316 3.647 3.960 0.004 0.000 0.267 81 G C 0.391 175.337 174.900 0.077 0.000 1.024 81 G CA 0.119 45.250 45.100 0.051 0.000 0.784 81 G HN 0.260 nan 8.290 nan 0.000 0.507 82 M N -0.636 118.965 119.600 0.001 0.000 2.219 82 M HA 0.444 4.927 4.480 0.004 0.000 0.307 82 M C 0.819 177.119 176.300 0.001 0.000 1.116 82 M CA 0.987 56.264 55.300 -0.038 0.000 1.181 82 M CB 0.368 32.791 32.600 -0.294 0.000 1.410 82 M HN 0.393 nan 8.290 nan 0.000 0.454 83 E N -0.458 119.756 120.200 0.022 0.000 2.460 83 E HA 0.254 4.607 4.350 0.004 0.000 0.277 83 E C -1.293 175.324 176.600 0.027 0.000 1.010 83 E CA -0.962 55.453 56.400 0.027 0.000 0.838 83 E CB 1.287 31.014 29.700 0.046 0.000 1.448 83 E HN 0.435 nan 8.360 nan 0.000 0.462 84 E N 1.765 121.982 120.200 0.028 0.000 2.437 84 E HA -0.088 4.264 4.350 0.004 0.000 0.263 84 E C -0.034 176.595 176.600 0.049 0.000 1.030 84 E CA 0.634 57.054 56.400 0.034 0.000 0.934 84 E CB 0.320 30.038 29.700 0.029 0.000 0.943 84 E HN 0.522 nan 8.360 nan 0.000 0.444 85 E N 0.035 120.271 120.200 0.060 0.000 3.680 85 E HA -0.221 4.131 4.350 0.004 0.000 0.309 85 E C -0.372 176.277 176.600 0.082 0.000 0.793 85 E CA 1.143 57.589 56.400 0.077 0.000 1.083 85 E CB -1.021 28.718 29.700 0.065 0.000 1.548 85 E HN 0.572 nan 8.360 nan 0.000 0.456 86 D N -0.651 119.796 120.400 0.078 0.000 2.364 86 D HA 0.193 4.835 4.640 0.004 0.000 0.236 86 D C 0.088 176.450 176.300 0.103 0.000 1.221 86 D CA 0.398 54.463 54.000 0.108 0.000 0.891 86 D CB 0.697 41.559 40.800 0.103 0.000 1.190 86 D HN -0.136 nan 8.370 nan 0.000 0.449 87 V N 1.555 121.560 119.914 0.152 0.000 2.769 87 V HA 0.496 4.618 4.120 0.004 0.000 0.312 87 V C -0.123 176.079 176.094 0.180 0.000 1.061 87 V CA -0.735 61.635 62.300 0.117 0.000 0.931 87 V CB 1.816 33.689 31.823 0.084 0.000 1.010 87 V HN 0.350 nan 8.190 nan 0.000 0.433 88 I N 2.715 123.344 120.570 0.097 0.000 2.468 88 I HA 0.406 4.579 4.170 0.004 0.000 0.285 88 I C -0.104 176.038 176.117 0.041 0.000 1.039 88 I CA -0.404 60.969 61.300 0.122 0.000 1.074 88 I CB 1.919 39.949 38.000 0.050 0.000 1.228 88 I HN 0.652 nan 8.210 nan 0.000 0.436 89 E N 5.048 125.292 120.200 0.073 0.000 2.343 89 E HA 0.497 4.849 4.350 0.004 0.000 0.269 89 E C -1.024 175.501 176.600 -0.125 0.000 1.047 89 E CA -0.605 55.764 56.400 -0.051 0.000 0.874 89 E CB 2.266 31.999 29.700 0.054 0.000 1.033 89 E HN 0.229 nan 8.360 nan 0.000 0.409 90 V N 3.230 122.908 119.914 -0.393 0.000 2.531 90 V HA 0.298 4.421 4.120 0.004 0.000 0.301 90 V C -1.321 174.471 176.094 -0.505 0.000 1.034 90 V CA -0.865 61.148 62.300 -0.478 0.000 0.865 90 V CB 0.578 32.028 31.823 -0.622 0.000 0.995 90 V HN 0.543 nan 8.190 nan 0.000 0.424 91 Y N 1.546 121.714 120.300 -0.220 0.000 2.409 91 Y HA 0.451 5.004 4.550 0.004 0.000 0.343 91 Y C 0.552 176.383 175.900 -0.115 0.000 0.973 91 Y CA -0.953 57.074 58.100 -0.122 0.000 1.064 91 Y CB 1.561 39.974 38.460 -0.077 0.000 1.207 91 Y HN 0.548 nan 8.280 nan 0.000 0.452 92 Q N 2.009 121.843 119.800 0.057 0.000 2.239 92 Q HA -0.048 4.294 4.340 0.004 0.000 0.286 92 Q C -0.212 175.815 176.000 0.046 0.000 1.102 92 Q CA 0.196 56.016 55.803 0.029 0.000 0.936 92 Q CB 0.458 29.211 28.738 0.026 0.000 1.127 92 Q HN 0.510 nan 8.270 nan 0.000 0.380 93 E N 2.871 123.091 120.200 0.033 0.000 2.452 93 E HA -0.123 4.230 4.350 0.004 0.000 0.261 93 E C -0.739 175.879 176.600 0.030 0.000 0.987 93 E CA 0.736 57.159 56.400 0.038 0.000 0.926 93 E CB 0.510 30.238 29.700 0.047 0.000 0.934 93 E HN 0.500 nan 8.360 nan 0.000 0.452 94 Q N 0.000 119.814 119.800 0.023 0.000 0.000 94 Q HA 0.000 4.343 4.340 0.004 0.000 0.000 94 Q CA 0.000 55.813 55.803 0.017 0.000 0.000 94 Q CB 0.000 28.745 28.738 0.012 0.000 0.000 94 Q HN 0.000 nan 8.270 nan 0.000 0.000