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 3ahp_1_E DATA FIRST_RESID 2 DATA SEQUENCE YKPEQLLIFT TCPDADIACR IATALVEAKL AACVQIGQAV ESIYQWDNNI DATA SEQUENCE CQSHEVPMQI KCMTTDYPAI EQLVITMHPY EVPEFIATPI IGGFGPYLQW DATA SEQUENCE IKDNSPS 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 2 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 2 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 3 K N 4.616 125.095 120.400 0.131 0.000 2.753 3 K HA 0.420 4.740 4.320 -0.000 0.000 0.185 3 K C -2.728 173.908 176.600 0.061 0.000 1.071 3 K CA -1.897 54.434 56.287 0.073 0.000 0.999 3 K CB 0.600 33.123 32.500 0.037 0.000 1.244 3 K HN 0.271 nan 8.250 nan 0.000 0.594 4 P HA 0.240 nan 4.420 nan 0.000 0.276 4 P C 0.214 177.524 177.300 0.018 0.000 1.244 4 P CA -0.321 62.802 63.100 0.039 0.000 0.801 4 P CB 1.490 33.199 31.700 0.015 0.000 1.006 5 E N -0.165 120.044 120.200 0.015 0.000 2.204 5 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 5 E C 0.284 176.883 176.600 -0.002 0.000 0.990 5 E CA 1.425 57.828 56.400 0.004 0.000 0.821 5 E CB 0.165 29.866 29.700 0.001 0.000 0.750 5 E HN 0.458 nan 8.360 nan 0.000 0.477 6 Q N -0.878 118.920 119.800 -0.003 0.000 2.389 6 Q HA 0.546 4.886 4.340 -0.000 0.000 0.277 6 Q C -1.436 174.557 176.000 -0.012 0.000 1.082 6 Q CA -0.485 55.312 55.803 -0.009 0.000 0.810 6 Q CB 2.282 31.015 28.738 -0.008 0.000 1.374 6 Q HN 0.013 nan 8.270 nan 0.000 0.422 7 L N 1.751 122.967 121.223 -0.012 0.000 2.354 7 L HA 0.608 4.947 4.340 -0.000 0.000 0.269 7 L C -1.252 175.595 176.870 -0.039 0.000 1.005 7 L CA -1.145 53.682 54.840 -0.021 0.000 0.819 7 L CB 1.498 43.557 42.059 -0.001 0.000 1.311 7 L HN 0.377 nan 8.230 nan 0.000 0.423 8 L N 3.371 124.559 121.223 -0.059 0.000 2.298 8 L HA 0.562 4.902 4.340 -0.000 0.000 0.284 8 L C -0.665 176.081 176.870 -0.208 0.000 1.013 8 L CA 0.050 54.802 54.840 -0.146 0.000 0.824 8 L CB 1.018 42.998 42.059 -0.131 0.000 1.221 8 L HN 0.354 nan 8.230 nan 0.000 0.418 9 I N 5.120 125.508 120.570 -0.303 0.000 2.377 9 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 9 I C -0.895 174.936 176.117 -0.477 0.000 0.987 9 I CA -0.379 60.731 61.300 -0.317 0.000 1.185 9 I CB 1.190 38.982 38.000 -0.347 0.000 1.341 9 I HN 0.419 nan 8.210 nan 0.000 0.455 10 F N 3.913 123.735 119.950 -0.215 0.000 2.427 10 F HA 0.511 5.038 4.527 -0.000 0.000 0.346 10 F C 0.600 176.307 175.800 -0.156 0.000 1.120 10 F CA -0.383 57.534 58.000 -0.138 0.000 1.033 10 F CB 1.725 40.675 39.000 -0.083 0.000 1.126 10 F HN 0.391 nan 8.300 nan 0.000 0.462 11 T N -1.096 113.507 114.554 0.082 0.000 2.742 11 T HA 0.732 5.082 4.350 -0.000 0.000 0.282 11 T C -0.760 174.029 174.700 0.149 0.000 1.025 11 T CA -0.979 61.208 62.100 0.145 0.000 1.020 11 T CB 2.045 71.067 68.868 0.257 0.000 1.317 11 T HN 0.388 nan 8.240 nan 0.000 0.538 12 T N -0.011 114.640 114.554 0.162 0.000 2.952 12 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 12 T C -1.138 173.673 174.700 0.185 0.000 1.064 12 T CA -0.417 61.766 62.100 0.139 0.000 1.008 12 T CB 0.805 69.740 68.868 0.111 0.000 1.078 12 T HN 0.900 nan 8.240 nan 0.000 0.459 13 C N 4.278 123.623 119.300 0.075 0.000 2.562 13 C HA 0.523 4.983 4.460 -0.000 0.000 0.332 13 C C -1.341 173.580 174.990 -0.115 0.000 1.201 13 C CA -1.464 57.508 59.018 -0.076 0.000 1.803 13 C CB 1.955 29.628 27.740 -0.112 0.000 2.328 13 C HN 0.654 nan 8.230 nan 0.000 0.500 14 P HA 0.014 nan 4.420 nan 0.000 0.225 14 P C -0.467 176.795 177.300 -0.064 0.000 1.156 14 P CA 1.349 64.360 63.100 -0.148 0.000 0.787 14 P CB 0.082 31.631 31.700 -0.250 0.000 0.802 15 D N -4.225 116.124 120.400 -0.085 0.000 2.643 15 D HA 0.441 5.081 4.640 -0.000 0.000 0.283 15 D C 0.362 176.636 176.300 -0.044 0.000 1.242 15 D CA -0.868 53.107 54.000 -0.041 0.000 0.863 15 D CB 0.031 40.808 40.800 -0.038 0.000 1.382 15 D HN -0.207 nan 8.370 nan 0.000 0.444 16 A N -0.325 122.480 122.820 -0.024 0.000 2.016 16 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 16 A C 1.393 178.962 177.584 -0.026 0.000 1.162 16 A CA 1.179 53.206 52.037 -0.017 0.000 0.662 16 A CB -0.609 18.387 19.000 -0.007 0.000 0.812 16 A HN 0.568 nan 8.150 nan 0.000 0.450 17 D N 0.276 120.656 120.400 -0.034 0.000 2.123 17 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 17 D C 1.860 178.132 176.300 -0.047 0.000 0.976 17 D CA 1.080 55.059 54.000 -0.035 0.000 0.831 17 D CB -0.213 40.566 40.800 -0.034 0.000 0.974 17 D HN 0.515 nan 8.370 nan 0.000 0.469 18 I N 1.388 121.916 120.570 -0.071 0.000 2.179 18 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 18 I C 2.568 178.642 176.117 -0.072 0.000 1.088 18 I CA 1.046 62.288 61.300 -0.097 0.000 1.357 18 I CB -0.252 37.644 38.000 -0.173 0.000 1.051 18 I HN -0.096 nan 8.210 nan 0.000 0.409 19 A N -0.177 122.610 122.820 -0.056 0.000 1.902 19 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 19 A C 2.538 180.115 177.584 -0.012 0.000 1.181 19 A CA 1.974 53.997 52.037 -0.022 0.000 0.623 19 A CB -1.353 17.643 19.000 -0.007 0.000 0.818 19 A HN 0.641 nan 8.150 nan 0.000 0.443 20 C N -0.790 118.501 119.300 -0.015 0.000 2.440 20 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 20 C C 2.749 177.732 174.990 -0.011 0.000 1.295 20 C CA 1.356 60.369 59.018 -0.008 0.000 1.738 20 C CB -1.316 26.419 27.740 -0.008 0.000 1.987 20 C HN 0.668 nan 8.230 nan 0.000 0.492 21 R N 0.303 120.791 120.500 -0.021 0.000 2.073 21 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 21 R C 2.174 178.462 176.300 -0.020 0.000 1.134 21 R CA 2.133 58.219 56.100 -0.024 0.000 0.952 21 R CB -0.327 29.952 30.300 -0.035 0.000 0.850 21 R HN 0.607 nan 8.270 nan 0.000 0.433 22 I N 0.350 120.908 120.570 -0.020 0.000 2.202 22 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 22 I C 2.537 178.654 176.117 0.001 0.000 1.091 22 I CA 1.138 62.432 61.300 -0.010 0.000 1.368 22 I CB -0.549 37.452 38.000 0.002 0.000 1.058 22 I HN 0.310 nan 8.210 nan 0.000 0.410 23 A N 0.841 123.665 122.820 0.006 0.000 1.884 23 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 23 A C 2.392 179.979 177.584 0.004 0.000 1.197 23 A CA 2.901 54.944 52.037 0.010 0.000 0.637 23 A CB -1.323 17.685 19.000 0.012 0.000 0.827 23 A HN 0.410 nan 8.150 nan 0.000 0.450 24 T N 0.218 114.772 114.554 0.000 0.000 2.684 24 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 24 T C 2.224 176.919 174.700 -0.007 0.000 1.036 24 T CA 1.899 63.998 62.100 -0.001 0.000 1.148 24 T CB -0.603 68.263 68.868 -0.003 0.000 0.863 24 T HN 0.673 nan 8.240 nan 0.000 0.436 25 A N 1.597 124.409 122.820 -0.012 0.000 1.865 25 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 25 A C 2.193 179.765 177.584 -0.021 0.000 1.191 25 A CA 1.336 53.362 52.037 -0.018 0.000 0.623 25 A CB -0.882 18.105 19.000 -0.023 0.000 0.826 25 A HN 0.340 nan 8.150 nan 0.000 0.444 26 L N -0.409 120.803 121.223 -0.018 0.000 2.083 26 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 26 L C 2.571 179.423 176.870 -0.030 0.000 1.083 26 L CA 1.362 56.189 54.840 -0.022 0.000 0.752 26 L CB -1.068 40.985 42.059 -0.010 0.000 0.899 26 L HN 0.237 nan 8.230 nan 0.000 0.433 27 V N -0.171 119.731 119.914 -0.020 0.000 2.488 27 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 27 V C 2.335 178.414 176.094 -0.025 0.000 1.046 27 V CA 1.278 63.565 62.300 -0.023 0.000 1.053 27 V CB -0.463 31.361 31.823 0.001 0.000 0.679 27 V HN 0.528 nan 8.190 nan 0.000 0.458 28 E N 1.550 121.740 120.200 -0.018 0.000 2.150 28 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 28 E C 2.103 178.687 176.600 -0.027 0.000 0.985 28 E CA 1.291 57.681 56.400 -0.018 0.000 0.814 28 E CB -0.351 29.341 29.700 -0.012 0.000 0.752 28 E HN 0.548 nan 8.360 nan 0.000 0.466 29 A N 1.522 124.322 122.820 -0.032 0.000 2.209 29 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 29 A C 0.958 178.512 177.584 -0.050 0.000 1.158 29 A CA 0.652 52.667 52.037 -0.038 0.000 0.742 29 A CB -0.392 18.585 19.000 -0.038 0.000 0.790 29 A HN 0.227 nan 8.150 nan 0.000 0.472 30 K N -2.296 118.069 120.400 -0.060 0.000 3.274 30 K HA -0.210 4.110 4.320 -0.000 0.000 0.300 30 K C 0.602 177.142 176.600 -0.100 0.000 1.230 30 K CA 0.990 57.223 56.287 -0.091 0.000 0.884 30 K CB -2.057 30.389 32.500 -0.091 0.000 1.242 30 K HN 0.542 nan 8.250 nan 0.000 0.467 31 L N -0.310 120.868 121.223 -0.076 0.000 2.313 31 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 31 L C 0.972 177.795 176.870 -0.077 0.000 1.119 31 L CA 0.885 55.685 54.840 -0.068 0.000 0.809 31 L CB 0.080 42.108 42.059 -0.050 0.000 0.933 31 L HN 0.320 nan 8.230 nan 0.000 0.449 32 A N -1.372 121.395 122.820 -0.087 0.000 2.393 32 A HA 0.693 5.013 4.320 -0.000 0.000 0.306 32 A C 0.498 177.990 177.584 -0.152 0.000 1.050 32 A CA 0.004 51.983 52.037 -0.097 0.000 0.724 32 A CB 1.446 20.417 19.000 -0.049 0.000 1.248 32 A HN 0.066 nan 8.150 nan 0.000 0.424 33 A N 0.624 123.302 122.820 -0.237 0.000 1.898 33 A HA 0.322 4.641 4.320 -0.000 0.000 0.214 33 A C 0.984 178.463 177.584 -0.174 0.000 1.183 33 A CA 1.457 53.230 52.037 -0.439 0.000 0.622 33 A CB -0.458 18.075 19.000 -0.778 0.000 0.824 33 A HN 1.585 nan 8.150 nan 0.000 0.444 34 C N -0.791 118.497 119.300 -0.019 0.000 2.782 34 C HA 0.643 5.103 4.460 -0.000 0.000 0.328 34 C C -1.216 173.809 174.990 0.059 0.000 1.145 34 C CA -0.681 58.411 59.018 0.123 0.000 1.358 34 C CB 0.929 28.844 27.740 0.292 0.000 1.841 34 C HN 0.301 nan 8.230 nan 0.000 0.477 35 V N 5.352 125.299 119.914 0.054 0.000 2.604 35 V HA 0.594 4.714 4.120 -0.000 0.000 0.305 35 V C -0.481 175.630 176.094 0.029 0.000 1.043 35 V CA -0.401 61.913 62.300 0.024 0.000 0.888 35 V CB 1.715 33.547 31.823 0.016 0.000 0.995 35 V HN 0.877 nan 8.190 nan 0.000 0.429 36 Q N 3.720 123.524 119.800 0.007 0.000 2.330 36 Q HA 0.686 5.026 4.340 -0.000 0.000 0.269 36 Q C -1.718 174.287 176.000 0.008 0.000 1.022 36 Q CA -0.582 55.228 55.803 0.010 0.000 0.796 36 Q CB 1.886 30.625 28.738 0.002 0.000 1.271 36 Q HN 0.774 nan 8.270 nan 0.000 0.450 37 I N 3.447 124.028 120.570 0.017 0.000 2.382 37 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 37 I C 0.635 176.767 176.117 0.026 0.000 1.002 37 I CA -0.751 60.562 61.300 0.022 0.000 1.135 37 I CB 1.772 39.783 38.000 0.018 0.000 1.288 37 I HN 0.717 nan 8.210 nan 0.000 0.448 38 G N 4.547 113.368 108.800 0.035 0.000 2.616 38 G HA2 0.347 4.307 3.960 -0.000 0.000 0.268 38 G HA3 0.347 4.307 3.960 -0.000 0.000 0.268 38 G C -0.374 174.547 174.900 0.036 0.000 1.213 38 G CA -0.389 44.734 45.100 0.039 0.000 0.926 38 G HN 0.592 nan 8.290 nan 0.000 0.523 39 Q N -0.770 119.051 119.800 0.035 0.000 2.443 39 Q HA 0.445 4.785 4.340 -0.000 0.000 0.232 39 Q C 0.650 176.681 176.000 0.051 0.000 1.026 39 Q CA -0.360 55.463 55.803 0.034 0.000 0.924 39 Q CB 0.879 29.633 28.738 0.025 0.000 1.256 39 Q HN 0.678 nan 8.270 nan 0.000 0.519 40 A N 1.018 123.871 122.820 0.054 0.000 2.566 40 A HA 0.237 4.557 4.320 -0.000 0.000 0.245 40 A C 0.093 177.760 177.584 0.138 0.000 1.056 40 A CA -0.237 51.858 52.037 0.097 0.000 0.757 40 A CB -0.518 18.538 19.000 0.093 0.000 0.979 40 A HN 0.476 nan 8.150 nan 0.000 0.508 41 V N 0.725 120.722 119.914 0.138 0.000 2.834 41 V HA 0.605 4.725 4.120 -0.000 0.000 0.313 41 V C 0.120 176.283 176.094 0.116 0.000 1.060 41 V CA -0.938 61.435 62.300 0.122 0.000 0.989 41 V CB 1.553 33.427 31.823 0.085 0.000 1.041 41 V HN 0.835 nan 8.190 nan 0.000 0.459 42 E N 1.472 121.699 120.200 0.044 0.000 2.134 42 E HA 0.450 4.800 4.350 -0.000 0.000 0.278 42 E C -0.873 175.715 176.600 -0.021 0.000 0.959 42 E CA -0.296 56.045 56.400 -0.098 0.000 0.783 42 E CB 1.644 31.262 29.700 -0.137 0.000 1.095 42 E HN 0.851 nan 8.360 nan 0.000 0.399 43 S N 3.751 119.460 115.700 0.014 0.000 2.429 43 S HA 0.375 4.845 4.470 -0.000 0.000 0.302 43 S C -0.278 174.449 174.600 0.212 0.000 1.115 43 S CA -0.632 57.641 58.200 0.121 0.000 1.095 43 S CB 0.408 63.688 63.200 0.133 0.000 0.987 43 S HN 0.349 nan 8.310 nan 0.000 0.474 44 I N 4.662 125.331 120.570 0.166 0.000 2.354 44 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 44 I C -0.322 175.912 176.117 0.194 0.000 0.989 44 I CA -0.383 60.970 61.300 0.089 0.000 1.188 44 I CB 0.325 38.333 38.000 0.014 0.000 1.342 44 I HN 0.714 nan 8.210 nan 0.000 0.457 45 Y N 2.646 122.960 120.300 0.024 0.000 2.764 45 Y HA 0.673 5.223 4.550 -0.000 0.000 0.331 45 Y C -0.976 174.966 175.900 0.069 0.000 1.280 45 Y CA -1.332 56.795 58.100 0.044 0.000 1.065 45 Y CB 0.973 39.463 38.460 0.051 0.000 1.319 45 Y HN 0.435 nan 8.280 nan 0.000 0.453 46 Q N 1.651 121.530 119.800 0.131 0.000 2.293 46 Q HA 0.220 4.559 4.340 -0.000 0.000 0.261 46 Q C -0.733 175.443 176.000 0.293 0.000 0.960 46 Q CA -0.627 55.227 55.803 0.085 0.000 0.882 46 Q CB 1.434 30.214 28.738 0.070 0.000 1.275 46 Q HN 0.902 nan 8.270 nan 0.000 0.445 47 W N 3.097 124.387 121.300 -0.016 0.000 3.905 47 W HA 0.169 4.829 4.660 -0.000 0.000 0.209 47 W C -0.088 176.438 176.519 0.011 0.000 1.208 47 W CA 0.159 57.533 57.345 0.049 0.000 2.556 47 W CB 0.452 29.960 29.460 0.081 0.000 1.262 47 W HN 0.617 nan 8.180 nan 0.000 0.652 48 D N 1.541 121.791 120.400 -0.251 0.000 2.970 48 D HA 0.125 4.765 4.640 -0.000 0.000 0.282 48 D C -0.515 175.680 176.300 -0.175 0.000 1.291 48 D CA -0.135 53.619 54.000 -0.410 0.000 0.967 48 D CB -1.166 39.387 40.800 -0.412 0.000 1.017 48 D HN 0.298 nan 8.370 nan 0.000 0.512 49 N N 0.818 119.442 118.700 -0.128 0.000 2.666 49 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 49 N C -0.484 174.999 175.510 -0.045 0.000 1.118 49 N CA 0.722 53.730 53.050 -0.069 0.000 0.722 49 N CB -0.754 37.691 38.487 -0.071 0.000 1.050 49 N HN 0.430 nan 8.380 nan 0.000 0.550 50 N N 0.336 119.018 118.700 -0.031 0.000 2.459 50 N HA 0.514 5.254 4.740 -0.000 0.000 0.288 50 N C -0.015 175.472 175.510 -0.038 0.000 1.186 50 N CA -0.672 52.365 53.050 -0.021 0.000 0.917 50 N CB 1.019 39.504 38.487 -0.003 0.000 1.219 50 N HN 0.128 nan 8.380 nan 0.000 0.525 51 I N -1.039 119.496 120.570 -0.058 0.000 2.352 51 I HA 0.342 4.511 4.170 -0.000 0.000 0.290 51 I C -0.214 175.802 176.117 -0.167 0.000 1.036 51 I CA -0.544 60.693 61.300 -0.105 0.000 1.336 51 I CB 0.163 38.120 38.000 -0.073 0.000 1.407 51 I HN 0.135 nan 8.210 nan 0.000 0.497 52 C N 6.376 125.465 119.300 -0.352 0.000 2.355 52 C HA 0.614 5.074 4.460 -0.000 0.000 0.332 52 C C -0.042 174.685 174.990 -0.438 0.000 1.255 52 C CA -0.474 58.269 59.018 -0.459 0.000 1.792 52 C CB 1.156 28.430 27.740 -0.777 0.000 2.300 52 C HN 0.805 nan 8.230 nan 0.000 0.515 53 Q N 1.918 121.596 119.800 -0.202 0.000 2.333 53 Q HA 0.704 5.044 4.340 -0.000 0.000 0.267 53 Q C -0.917 175.061 176.000 -0.035 0.000 1.012 53 Q CA -0.168 55.570 55.803 -0.107 0.000 0.824 53 Q CB 1.860 30.537 28.738 -0.103 0.000 1.290 53 Q HN 0.773 nan 8.270 nan 0.000 0.449 54 S N 1.094 116.807 115.700 0.022 0.000 2.540 54 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 54 S C -1.234 173.325 174.600 -0.069 0.000 1.123 54 S CA -0.793 57.429 58.200 0.037 0.000 0.907 54 S CB 1.109 64.415 63.200 0.176 0.000 1.081 54 S HN 0.673 nan 8.310 nan 0.000 0.476 55 H N 1.167 120.288 119.070 0.085 0.000 2.548 55 H HA 0.655 5.211 4.556 -0.000 0.000 0.331 55 H C 0.233 175.595 175.328 0.056 0.000 1.093 55 H CA 0.130 56.216 56.048 0.064 0.000 1.367 55 H CB 0.855 30.643 29.762 0.044 0.000 1.455 55 H HN 0.697 nan 8.280 nan 0.000 0.519 56 E N 1.324 121.618 120.200 0.157 0.000 2.458 56 E HA 0.432 4.782 4.350 -0.000 0.000 0.278 56 E C -1.243 175.408 176.600 0.086 0.000 1.004 56 E CA -0.999 55.459 56.400 0.096 0.000 0.823 56 E CB 2.728 32.476 29.700 0.080 0.000 1.396 56 E HN 0.168 nan 8.360 nan 0.000 0.463 57 V N 2.833 122.782 119.914 0.059 0.000 2.385 57 V HA 0.292 4.412 4.120 -0.000 0.000 0.277 57 V C -2.445 173.683 176.094 0.057 0.000 1.012 57 V CA -1.570 60.759 62.300 0.049 0.000 0.832 57 V CB 1.316 33.152 31.823 0.021 0.000 1.028 57 V HN 0.431 nan 8.190 nan 0.000 0.436 58 P HA 0.456 nan 4.420 nan 0.000 0.278 58 P C -0.874 176.467 177.300 0.069 0.000 1.238 58 P CA -0.351 62.801 63.100 0.087 0.000 0.794 58 P CB 1.095 32.856 31.700 0.101 0.000 0.955 59 M N 1.727 121.368 119.600 0.069 0.000 2.457 59 M HA 0.366 4.846 4.480 -0.000 0.000 0.300 59 M C -0.271 176.000 176.300 -0.049 0.000 1.141 59 M CA -0.473 54.841 55.300 0.023 0.000 0.901 59 M CB 3.026 35.647 32.600 0.035 0.000 1.687 59 M HN 0.248 nan 8.290 nan 0.000 0.449 60 Q N 2.635 122.365 119.800 -0.117 0.000 2.331 60 Q HA 0.678 5.018 4.340 -0.000 0.000 0.267 60 Q C -1.395 174.493 176.000 -0.187 0.000 1.006 60 Q CA -0.449 55.178 55.803 -0.292 0.000 0.818 60 Q CB 2.886 31.430 28.738 -0.324 0.000 1.276 60 Q HN 0.620 nan 8.270 nan 0.000 0.450 61 I N 2.584 123.024 120.570 -0.216 0.000 2.378 61 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 61 I C -0.612 175.438 176.117 -0.113 0.000 0.992 61 I CA -0.757 60.475 61.300 -0.114 0.000 1.154 61 I CB 1.491 39.446 38.000 -0.075 0.000 1.315 61 I HN 0.286 nan 8.210 nan 0.000 0.448 62 K N 6.056 126.424 120.400 -0.055 0.000 2.213 62 K HA 0.668 4.988 4.320 -0.000 0.000 0.270 62 K C -0.857 175.709 176.600 -0.055 0.000 1.002 62 K CA -0.434 55.832 56.287 -0.034 0.000 0.868 62 K CB 1.389 33.916 32.500 0.045 0.000 1.093 62 K HN 0.793 nan 8.250 nan 0.000 0.454 63 C N 0.370 119.640 119.300 -0.049 0.000 3.321 63 C HA 0.549 5.009 4.460 -0.000 0.000 0.329 63 C C -0.689 174.278 174.990 -0.039 0.000 1.394 63 C CA -1.413 57.572 59.018 -0.053 0.000 1.291 63 C CB 0.865 28.596 27.740 -0.015 0.000 1.606 63 C HN 0.582 nan 8.230 nan 0.000 0.463 64 M N 2.277 121.850 119.600 -0.045 0.000 2.228 64 M HA 0.202 4.682 4.480 -0.000 0.000 0.351 64 M C 1.466 177.779 176.300 0.022 0.000 1.233 64 M CA 0.287 55.573 55.300 -0.023 0.000 1.129 64 M CB 0.472 33.048 32.600 -0.039 0.000 1.604 64 M HN 0.982 nan 8.290 nan 0.000 0.457 65 T N 1.164 115.733 114.554 0.025 0.000 2.778 65 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 65 T C 1.629 176.382 174.700 0.087 0.000 1.050 65 T CA 2.165 64.295 62.100 0.050 0.000 1.137 65 T CB -0.084 68.792 68.868 0.014 0.000 0.860 65 T HN 0.810 nan 8.240 nan 0.000 0.468 66 T N 0.695 115.281 114.554 0.053 0.000 3.085 66 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 66 T C 1.073 175.810 174.700 0.062 0.000 1.127 66 T CA 0.600 62.731 62.100 0.051 0.000 1.103 66 T CB -0.243 68.637 68.868 0.021 0.000 0.921 66 T HN 0.214 nan 8.240 nan 0.000 0.510 67 D N -0.403 120.037 120.400 0.066 0.000 2.363 67 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 67 D C 0.975 177.315 176.300 0.066 0.000 1.093 67 D CA -0.067 53.958 54.000 0.041 0.000 0.837 67 D CB 0.115 40.916 40.800 0.001 0.000 0.948 67 D HN 0.529 nan 8.370 nan 0.000 0.507 68 Y N 2.148 122.462 120.300 0.024 0.000 2.200 68 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 68 Y C -0.975 174.967 175.900 0.070 0.000 1.137 68 Y CA 1.266 59.403 58.100 0.062 0.000 1.163 68 Y CB -0.852 37.646 38.460 0.064 0.000 0.988 68 Y HN -0.038 nan 8.280 nan 0.000 0.518 69 P HA -0.197 nan 4.420 nan 0.000 0.215 69 P C 1.467 178.682 177.300 -0.142 0.000 1.153 69 P CA 2.565 65.636 63.100 -0.048 0.000 0.853 69 P CB -0.318 31.420 31.700 0.063 0.000 0.788 70 A N -0.737 122.027 122.820 -0.093 0.000 1.902 70 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 70 A C 2.222 179.726 177.584 -0.134 0.000 1.181 70 A CA 1.420 53.400 52.037 -0.094 0.000 0.623 70 A CB -1.601 17.365 19.000 -0.056 0.000 0.818 70 A HN 0.117 nan 8.150 nan 0.000 0.443 71 I N -0.690 119.789 120.570 -0.153 0.000 2.226 71 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 71 I C 2.563 178.526 176.117 -0.256 0.000 1.100 71 I CA 1.734 62.953 61.300 -0.134 0.000 1.374 71 I CB -0.322 37.654 38.000 -0.041 0.000 1.057 71 I HN 0.526 nan 8.210 nan 0.000 0.413 72 E N 0.750 120.672 120.200 -0.464 0.000 2.077 72 E HA -0.329 4.021 4.350 -0.000 0.000 0.193 72 E C 2.166 178.474 176.600 -0.487 0.000 0.989 72 E CA 1.493 57.476 56.400 -0.695 0.000 0.800 72 E CB 0.029 29.346 29.700 -0.638 0.000 0.746 72 E HN 0.337 nan 8.360 nan 0.000 0.452 73 Q N 0.420 120.039 119.800 -0.300 0.000 2.050 73 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 73 Q C 2.080 177.970 176.000 -0.183 0.000 0.980 73 Q CA 1.372 57.054 55.803 -0.200 0.000 0.840 73 Q CB -0.402 28.256 28.738 -0.132 0.000 0.898 73 Q HN 0.303 nan 8.270 nan 0.000 0.424 74 L N -0.710 120.413 121.223 -0.167 0.000 1.994 74 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 74 L C 2.376 179.164 176.870 -0.137 0.000 1.071 74 L CA 1.375 56.142 54.840 -0.123 0.000 0.745 74 L CB -0.933 41.071 42.059 -0.092 0.000 0.892 74 L HN 0.162 nan 8.230 nan 0.000 0.431 75 V N -0.897 118.895 119.914 -0.203 0.000 2.295 75 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 75 V C 2.375 178.351 176.094 -0.197 0.000 1.049 75 V CA 1.438 63.627 62.300 -0.186 0.000 1.024 75 V CB -0.434 31.247 31.823 -0.236 0.000 0.648 75 V HN 0.249 nan 8.190 nan 0.000 0.447 76 I N 0.663 121.036 120.570 -0.329 0.000 2.179 76 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 76 I C 2.835 178.893 176.117 -0.099 0.000 1.088 76 I CA 2.355 63.512 61.300 -0.238 0.000 1.357 76 I CB -0.897 36.936 38.000 -0.277 0.000 1.051 76 I HN 0.467 nan 8.210 nan 0.000 0.409 77 T N -0.877 113.617 114.554 -0.100 0.000 2.833 77 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 77 T C 1.831 176.512 174.700 -0.032 0.000 1.054 77 T CA 1.277 63.345 62.100 -0.054 0.000 1.135 77 T CB -0.220 68.615 68.868 -0.055 0.000 0.869 77 T HN 0.235 nan 8.240 nan 0.000 0.466 78 M N -0.174 119.403 119.600 -0.037 0.000 2.492 78 M HA 0.153 4.633 4.480 -0.000 0.000 0.262 78 M C 0.836 177.120 176.300 -0.028 0.000 1.090 78 M CA 0.314 55.593 55.300 -0.034 0.000 1.110 78 M CB -0.166 32.409 32.600 -0.042 0.000 1.407 78 M HN 0.413 nan 8.290 nan 0.000 0.470 79 H N 0.449 119.456 119.070 -0.105 0.000 2.562 79 H HA 0.087 4.643 4.556 -0.000 0.000 0.352 79 H C -1.792 173.462 175.328 -0.125 0.000 1.125 79 H CA -1.245 54.723 56.048 -0.132 0.000 1.379 79 H CB 1.152 30.834 29.762 -0.134 0.000 1.464 79 H HN -0.163 nan 8.280 nan 0.000 0.563 80 P HA -0.092 nan 4.420 nan 0.000 0.221 80 P C -0.644 176.798 177.300 0.235 0.000 1.150 80 P CA 1.123 64.170 63.100 -0.089 0.000 0.800 80 P CB 0.196 31.728 31.700 -0.279 0.000 0.787 81 Y N -0.456 120.049 120.300 0.341 0.000 2.299 81 Y HA 0.131 4.681 4.550 -0.000 0.000 0.326 81 Y C 1.919 177.847 175.900 0.047 0.000 1.164 81 Y CA -0.988 57.193 58.100 0.135 0.000 1.234 81 Y CB 0.924 39.430 38.460 0.076 0.000 1.219 81 Y HN -0.136 nan 8.280 nan 0.000 0.497 82 E N 1.327 121.633 120.200 0.176 0.000 2.085 82 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 82 E C -0.164 176.462 176.600 0.044 0.000 0.994 82 E CA 1.098 57.549 56.400 0.085 0.000 0.801 82 E CB 0.150 29.892 29.700 0.069 0.000 0.743 82 E HN 0.287 nan 8.360 nan 0.000 0.453 83 V N 2.710 122.652 119.914 0.047 0.000 2.260 83 V HA 0.221 4.341 4.120 -0.000 0.000 0.263 83 V C -2.344 173.736 176.094 -0.024 0.000 1.036 83 V CA -1.375 60.931 62.300 0.009 0.000 0.874 83 V CB 0.345 32.186 31.823 0.029 0.000 1.116 83 V HN 0.087 nan 8.190 nan 0.000 0.454 84 P HA 0.185 nan 4.420 nan 0.000 0.272 84 P C -0.012 177.231 177.300 -0.095 0.000 1.223 84 P CA -0.351 62.554 63.100 -0.325 0.000 0.784 84 P CB 0.770 31.924 31.700 -0.911 0.000 0.923 85 E N 1.450 121.627 120.200 -0.038 0.000 2.328 85 E HA 0.145 4.495 4.350 -0.000 0.000 0.265 85 E C -1.529 175.177 176.600 0.176 0.000 1.057 85 E CA -0.034 56.401 56.400 0.060 0.000 0.916 85 E CB -0.217 29.512 29.700 0.049 0.000 0.993 85 E HN 0.280 nan 8.360 nan 0.000 0.446 86 F N 7.191 127.149 119.950 0.013 0.000 2.915 86 F HA 0.312 4.839 4.527 -0.000 0.000 0.350 86 F C -1.237 174.630 175.800 0.111 0.000 1.248 86 F CA -0.778 57.255 58.000 0.055 0.000 1.084 86 F CB 0.827 39.836 39.000 0.016 0.000 1.391 86 F HN 0.383 nan 8.300 nan 0.000 0.548 87 I N 2.567 123.035 120.570 -0.170 0.000 2.619 87 I HA 0.921 5.091 4.170 -0.000 0.000 0.292 87 I C -1.463 174.629 176.117 -0.042 0.000 1.100 87 I CA -0.923 60.356 61.300 -0.034 0.000 1.043 87 I CB 1.893 39.910 38.000 0.028 0.000 1.239 87 I HN 0.605 nan 8.210 nan 0.000 0.420 88 A N 4.207 127.015 122.820 -0.020 0.000 2.292 88 A HA 0.775 5.095 4.320 -0.000 0.000 0.319 88 A C 0.100 177.689 177.584 0.009 0.000 1.206 88 A CA -0.381 51.640 52.037 -0.027 0.000 0.835 88 A CB 0.958 19.890 19.000 -0.114 0.000 1.164 88 A HN 0.896 nan 8.150 nan 0.000 0.505 89 T N 0.436 115.023 114.554 0.054 0.000 2.912 89 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 89 T C -3.063 171.612 174.700 -0.042 0.000 1.030 89 T CA -2.248 59.864 62.100 0.021 0.000 1.020 89 T CB 1.819 70.758 68.868 0.119 0.000 1.056 89 T HN 0.385 nan 8.240 nan 0.000 0.480 90 P HA 0.450 nan 4.420 nan 0.000 0.285 90 P C -0.737 176.489 177.300 -0.124 0.000 1.259 90 P CA -0.630 62.375 63.100 -0.158 0.000 0.794 90 P CB 0.654 32.149 31.700 -0.341 0.000 0.940 91 I N 5.309 125.841 120.570 -0.063 0.000 2.301 91 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 91 I C 1.524 177.629 176.117 -0.019 0.000 1.046 91 I CA -0.284 61.001 61.300 -0.025 0.000 1.282 91 I CB 0.721 38.727 38.000 0.010 0.000 1.409 91 I HN 0.320 nan 8.210 nan 0.000 0.484 92 I N 4.294 124.851 120.570 -0.021 0.000 3.927 92 I HA 0.553 4.723 4.170 -0.000 0.000 0.332 92 I C 0.252 176.393 176.117 0.040 0.000 1.485 92 I CA 0.031 61.339 61.300 0.013 0.000 1.131 92 I CB -0.414 37.596 38.000 0.016 0.000 1.092 92 I HN 0.579 nan 8.210 nan 0.000 0.410 93 G N -0.326 108.502 108.800 0.047 0.000 2.317 93 G HA2 0.550 4.510 3.960 -0.000 0.000 0.293 93 G HA3 0.550 4.510 3.960 -0.000 0.000 0.293 93 G C -0.787 174.166 174.900 0.089 0.000 1.287 93 G CA 0.046 45.185 45.100 0.065 0.000 0.850 93 G HN 0.901 nan 8.290 nan 0.000 0.515 94 G N -1.919 106.950 108.800 0.115 0.000 2.356 94 G HA2 0.498 4.458 3.960 -0.000 0.000 0.300 94 G HA3 0.498 4.458 3.960 -0.000 0.000 0.300 94 G C -1.368 173.671 174.900 0.232 0.000 1.331 94 G CA -0.208 44.993 45.100 0.168 0.000 0.905 94 G HN 1.659 nan 8.290 nan 0.000 0.587 95 F N 2.765 122.772 119.950 0.095 0.000 2.538 95 F HA 0.455 4.982 4.527 -0.000 0.000 0.382 95 F C 1.685 177.563 175.800 0.130 0.000 1.069 95 F CA 0.738 58.794 58.000 0.092 0.000 1.138 95 F CB 0.714 39.756 39.000 0.069 0.000 1.068 95 F HN 0.898 nan 8.300 nan 0.000 0.556 96 G N 6.852 115.512 108.800 -0.233 0.000 2.766 96 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.222 96 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.222 96 G C -0.756 173.948 174.900 -0.327 0.000 1.225 96 G CA 1.107 46.038 45.100 -0.282 0.000 0.784 96 G HN 0.582 nan 8.290 nan 0.000 0.631 97 P HA -0.111 nan 4.420 nan 0.000 0.219 97 P C 1.379 178.662 177.300 -0.027 0.000 1.146 97 P CA 1.157 64.075 63.100 -0.303 0.000 0.808 97 P CB -0.137 31.341 31.700 -0.369 0.000 0.779 98 Y N 0.160 120.427 120.300 -0.054 0.000 2.220 98 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 98 Y C 1.992 178.016 175.900 0.206 0.000 1.129 98 Y CA 1.217 59.417 58.100 0.167 0.000 1.161 98 Y CB -0.667 37.939 38.460 0.242 0.000 0.997 98 Y HN -0.239 nan 8.280 nan 0.000 0.522 99 L N 0.312 121.576 121.223 0.068 0.000 2.362 99 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 99 L C 2.062 178.898 176.870 -0.056 0.000 1.134 99 L CA 1.363 56.196 54.840 -0.013 0.000 0.807 99 L CB -0.336 41.749 42.059 0.044 0.000 0.927 99 L HN 0.319 nan 8.230 nan 0.000 0.447 100 Q N -0.839 118.947 119.800 -0.023 0.000 2.373 100 Q HA -0.136 4.204 4.340 -0.000 0.000 0.210 100 Q C 1.900 177.912 176.000 0.020 0.000 0.913 100 Q CA 0.538 56.331 55.803 -0.017 0.000 0.911 100 Q CB -0.188 28.538 28.738 -0.019 0.000 1.040 100 Q HN 0.412 nan 8.270 nan 0.000 0.521 101 W N 0.649 121.849 121.300 -0.166 0.000 2.358 101 W HA -0.072 4.588 4.660 -0.000 0.000 0.303 101 W C 1.249 177.650 176.519 -0.197 0.000 1.208 101 W CA 1.655 58.902 57.345 -0.164 0.000 1.274 101 W CB -0.213 29.151 29.460 -0.161 0.000 1.138 101 W HN 0.185 nan 8.180 nan 0.000 0.515 102 I N 1.046 121.420 120.570 -0.327 0.000 2.264 102 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 102 I C 2.392 178.322 176.117 -0.311 0.000 1.111 102 I CA 1.945 62.982 61.300 -0.439 0.000 1.382 102 I CB -0.678 37.143 38.000 -0.299 0.000 1.060 102 I HN -0.064 nan 8.210 nan 0.000 0.418 103 K N 1.014 121.298 120.400 -0.194 0.000 2.103 103 K HA -0.155 4.164 4.320 -0.000 0.000 0.204 103 K C 1.566 178.084 176.600 -0.137 0.000 1.052 103 K CA 1.641 57.848 56.287 -0.133 0.000 0.945 103 K CB -0.205 32.247 32.500 -0.079 0.000 0.722 103 K HN 0.155 nan 8.250 nan 0.000 0.443 104 D N 0.051 120.364 120.400 -0.144 0.000 2.149 104 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 104 D C 1.544 177.749 176.300 -0.157 0.000 0.972 104 D CA 0.769 54.703 54.000 -0.109 0.000 0.835 104 D CB -0.305 40.466 40.800 -0.048 0.000 0.966 104 D HN 0.379 nan 8.370 nan 0.000 0.476 105 N N 0.667 119.194 118.700 -0.287 0.000 2.270 105 N HA -0.117 4.623 4.740 -0.000 0.000 0.181 105 N C 0.496 175.870 175.510 -0.227 0.000 1.016 105 N CA 0.253 53.109 53.050 -0.323 0.000 0.870 105 N CB 0.160 38.272 38.487 -0.624 0.000 0.979 105 N HN -0.079 nan 8.380 nan 0.000 0.431 106 S N 1.480 117.055 115.700 -0.208 0.000 2.563 106 S HA 0.048 4.518 4.470 -0.000 0.000 0.294 106 S C -1.257 173.285 174.600 -0.098 0.000 1.279 106 S CA -1.299 56.817 58.200 -0.140 0.000 1.069 106 S CB 1.004 64.134 63.200 -0.117 0.000 0.828 106 S HN 0.216 nan 8.310 nan 0.000 0.497 107 P HA -0.064 nan 4.420 nan 0.000 0.212 107 P C 0.870 178.142 177.300 -0.046 0.000 1.180 107 P CA 0.924 63.989 63.100 -0.058 0.000 0.906 107 P CB -0.706 30.964 31.700 -0.050 0.000 0.782 108 S N 0.000 115.676 115.700 -0.040 0.000 2.498 108 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 108 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 108 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 108 S HN 0.000 nan 8.310 nan 0.000 0.517