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 2hp4_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQFRVSPLDR TWNLGETVEL KcQVLLSNPT SGASWLFQPR GAAASPTFLL DATA SEQUENCE YLNQNKPKAA EGLDTQRFSG KRLGDTFVLT LSDFRRENEG YYFcSALSNS DATA SEQUENCE IMYFSHFVPV FLPA 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 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 Q N 1.757 121.528 119.800 -0.047 0.000 2.280 2 Q HA 0.355 4.696 4.340 0.002 0.000 0.202 2 Q C -0.899 174.736 176.000 -0.608 0.000 0.903 2 Q CA 0.541 56.124 55.803 -0.366 0.000 0.948 2 Q CB -0.250 28.112 28.738 -0.627 0.000 1.058 2 Q HN 0.564 nan 8.270 nan 0.000 0.493 3 F N -0.675 119.255 119.950 -0.035 0.000 2.643 3 F HA 0.498 5.026 4.527 0.002 0.000 0.314 3 F C -0.045 175.789 175.800 0.057 0.000 1.096 3 F CA -1.205 56.799 58.000 0.006 0.000 0.953 3 F CB 1.712 40.713 39.000 0.001 0.000 1.345 3 F HN -0.334 nan 8.300 nan 0.000 0.468 4 R N 1.718 122.398 120.500 0.300 0.000 2.502 4 R HA 0.748 5.089 4.340 0.002 0.000 0.300 4 R C -1.776 174.681 176.300 0.263 0.000 0.984 4 R CA -0.663 55.584 56.100 0.245 0.000 0.882 4 R CB 1.722 32.126 30.300 0.173 0.000 1.180 4 R HN 0.630 nan 8.270 nan 0.000 0.444 5 V N 1.015 121.093 119.914 0.275 0.000 2.850 5 V HA 0.925 5.046 4.120 0.002 0.000 0.315 5 V C -0.501 175.753 176.094 0.267 0.000 1.064 5 V CA -0.411 62.066 62.300 0.295 0.000 0.979 5 V CB 1.738 33.761 31.823 0.334 0.000 1.039 5 V HN 0.957 nan 8.190 nan 0.000 0.452 6 S N 1.139 117.009 115.700 0.283 0.000 2.611 6 S HA 0.688 5.159 4.470 0.002 0.000 0.270 6 S C -3.484 171.266 174.600 0.250 0.000 1.131 6 S CA -1.046 57.296 58.200 0.237 0.000 0.826 6 S CB 1.345 64.653 63.200 0.179 0.000 1.095 6 S HN 0.774 nan 8.310 nan 0.000 0.461 7 P HA 0.635 nan 4.420 nan 0.000 0.282 7 P C -0.998 176.449 177.300 0.245 0.000 1.249 7 P CA -0.593 62.633 63.100 0.208 0.000 0.806 7 P CB 0.541 32.330 31.700 0.147 0.000 0.984 8 L N 1.010 122.332 121.223 0.164 0.000 2.286 8 L HA 0.458 4.799 4.340 0.002 0.000 0.265 8 L C 0.337 177.260 176.870 0.089 0.000 1.012 8 L CA -0.785 54.156 54.840 0.168 0.000 0.818 8 L CB 0.913 43.072 42.059 0.167 0.000 1.337 8 L HN 0.346 nan 8.230 nan 0.000 0.438 9 D N 0.922 121.382 120.400 0.100 0.000 2.699 9 D HA -0.186 4.455 4.640 0.002 0.000 0.239 9 D C -0.492 175.800 176.300 -0.013 0.000 1.136 9 D CA 1.185 55.218 54.000 0.054 0.000 0.668 9 D CB -0.141 40.682 40.800 0.038 0.000 1.060 9 D HN 0.674 nan 8.370 nan 0.000 0.429 10 R N -2.601 117.872 120.500 -0.046 0.000 2.766 10 R HA 0.775 5.116 4.340 0.002 0.000 0.270 10 R C -0.623 175.549 176.300 -0.213 0.000 1.035 10 R CA -0.528 55.446 56.100 -0.211 0.000 0.911 10 R CB 0.976 31.015 30.300 -0.435 0.000 1.243 10 R HN 0.081 nan 8.270 nan 0.000 0.460 11 T N -3.150 111.216 114.554 -0.314 0.000 2.888 11 T HA 0.633 4.984 4.350 0.002 0.000 0.288 11 T C -0.899 173.590 174.700 -0.351 0.000 1.063 11 T CA -0.826 61.216 62.100 -0.096 0.000 1.010 11 T CB 1.666 70.577 68.868 0.073 0.000 1.214 11 T HN 0.503 nan 8.240 nan 0.000 0.533 12 W N 0.498 121.721 121.300 -0.129 0.000 2.936 12 W HA 0.427 5.088 4.660 0.002 0.000 0.338 12 W C -0.479 176.058 176.519 0.030 0.000 1.121 12 W CA -0.745 56.479 57.345 -0.202 0.000 1.209 12 W CB 2.172 31.245 29.460 -0.644 0.000 1.420 12 W HN 0.771 nan 8.180 nan 0.000 0.516 13 N N 0.908 119.769 118.700 0.270 0.000 2.482 13 N HA 0.428 5.169 4.740 0.002 0.000 0.279 13 N C -0.401 175.339 175.510 0.383 0.000 1.182 13 N CA -0.830 52.384 53.050 0.273 0.000 0.969 13 N CB 1.263 39.832 38.487 0.136 0.000 1.201 13 N HN 0.120 nan 8.380 nan 0.000 0.523 14 L N 1.034 122.408 121.223 0.252 0.000 2.490 14 L HA 0.056 4.397 4.340 0.002 0.000 0.274 14 L C 1.525 178.469 176.870 0.125 0.000 1.201 14 L CA 0.493 55.423 54.840 0.149 0.000 0.869 14 L CB 0.005 42.084 42.059 0.035 0.000 1.123 14 L HN 0.978 nan 8.230 nan 0.000 0.484 15 G N 1.737 110.599 108.800 0.103 0.000 2.205 15 G HA2 -0.291 3.670 3.960 0.002 0.000 0.261 15 G HA3 -0.291 3.670 3.960 0.002 0.000 0.261 15 G C 0.259 175.204 174.900 0.075 0.000 0.980 15 G CA 0.289 45.425 45.100 0.060 0.000 0.632 15 G HN 0.666 nan 8.290 nan 0.000 0.533 16 E N 0.967 121.252 120.200 0.142 0.000 2.343 16 E HA 0.481 4.832 4.350 0.002 0.000 0.269 16 E C 0.071 176.716 176.600 0.075 0.000 1.047 16 E CA -0.112 56.360 56.400 0.119 0.000 0.874 16 E CB 0.435 30.240 29.700 0.176 0.000 1.033 16 E HN 0.107 nan 8.360 nan 0.000 0.409 17 T N 2.723 117.294 114.554 0.029 0.000 2.851 17 T HA 0.182 4.533 4.350 0.002 0.000 0.298 17 T C -0.504 174.154 174.700 -0.071 0.000 0.977 17 T CA -0.443 61.626 62.100 -0.052 0.000 1.126 17 T CB 0.674 69.511 68.868 -0.051 0.000 0.916 17 T HN 0.202 nan 8.240 nan 0.000 0.529 18 V N 4.285 124.017 119.914 -0.303 0.000 2.347 18 V HA 0.400 4.521 4.120 0.002 0.000 0.280 18 V C 0.182 176.012 176.094 -0.440 0.000 1.021 18 V CA -0.609 61.337 62.300 -0.590 0.000 0.847 18 V CB 1.252 32.407 31.823 -1.115 0.000 0.990 18 V HN 0.869 nan 8.190 nan 0.000 0.444 19 E N 5.412 125.471 120.200 -0.234 0.000 2.220 19 E HA 0.624 4.975 4.350 0.002 0.000 0.256 19 E C -1.497 175.012 176.600 -0.151 0.000 0.881 19 E CA -0.524 55.756 56.400 -0.201 0.000 0.766 19 E CB 1.240 30.887 29.700 -0.088 0.000 1.187 19 E HN 0.649 nan 8.360 nan 0.000 0.419 20 L N 3.505 124.552 121.223 -0.293 0.000 2.330 20 L HA 0.623 4.964 4.340 0.002 0.000 0.271 20 L C -0.214 176.680 176.870 0.039 0.000 1.013 20 L CA -1.036 53.702 54.840 -0.170 0.000 0.816 20 L CB 1.834 43.629 42.059 -0.440 0.000 1.287 20 L HN 0.399 nan 8.230 nan 0.000 0.435 21 K N 1.064 121.644 120.400 0.299 0.000 2.371 21 K HA 0.559 4.880 4.320 0.002 0.000 0.251 21 K C -1.539 175.378 176.600 0.528 0.000 0.934 21 K CA -0.587 55.955 56.287 0.425 0.000 0.798 21 K CB 2.559 35.208 32.500 0.249 0.000 1.204 21 K HN 0.598 nan 8.250 nan 0.000 0.427 22 c N 3.095 121.999 118.600 0.507 0.000 2.455 22 c HA 0.273 4.844 4.570 0.002 0.000 0.321 22 c C -0.544 173.766 174.090 0.366 0.000 1.102 22 c CA -0.434 56.085 56.329 0.317 0.000 1.413 22 c CB 0.328 42.796 42.510 -0.071 0.000 1.952 22 c HN 0.898 nan 8.230 nan 0.000 0.428 23 Q N 4.462 124.448 119.800 0.311 0.000 2.294 23 Q HA 0.493 4.834 4.340 0.002 0.000 0.257 23 Q C -0.787 175.361 176.000 0.246 0.000 0.955 23 Q CA -0.214 55.736 55.803 0.245 0.000 0.936 23 Q CB 1.264 30.097 28.738 0.158 0.000 1.188 23 Q HN 0.753 nan 8.270 nan 0.000 0.420 24 V N 6.952 126.993 119.914 0.211 0.000 2.432 24 V HA 0.061 4.182 4.120 0.002 0.000 0.271 24 V C 0.833 176.854 176.094 -0.123 0.000 1.046 24 V CA 0.113 62.402 62.300 -0.019 0.000 0.945 24 V CB 1.005 32.881 31.823 0.089 0.000 0.992 24 V HN 0.858 nan 8.190 nan 0.000 0.471 25 L N 4.914 125.968 121.223 -0.281 0.000 2.693 25 L HA 0.313 4.654 4.340 0.002 0.000 0.235 25 L C 0.630 177.345 176.870 -0.258 0.000 1.127 25 L CA -0.049 54.669 54.840 -0.204 0.000 0.914 25 L CB 0.058 42.023 42.059 -0.156 0.000 1.193 25 L HN 0.451 nan 8.230 nan 0.000 0.502 26 L N 0.213 121.207 121.223 -0.381 0.000 2.559 26 L HA -0.065 4.276 4.340 0.002 0.000 0.282 26 L C 1.592 178.331 176.870 -0.220 0.000 1.232 26 L CA 0.018 54.631 54.840 -0.378 0.000 0.885 26 L CB 0.866 42.656 42.059 -0.448 0.000 1.131 26 L HN 0.138 nan 8.230 nan 0.000 0.498 27 S N 1.504 117.092 115.700 -0.187 0.000 2.355 27 S HA -0.151 4.320 4.470 0.002 0.000 0.222 27 S C 0.930 175.478 174.600 -0.086 0.000 1.031 27 S CA 1.161 59.294 58.200 -0.112 0.000 0.993 27 S CB -0.175 62.971 63.200 -0.090 0.000 0.859 27 S HN 0.774 nan 8.310 nan 0.000 0.453 28 N N 1.802 120.447 118.700 -0.091 0.000 2.841 28 N HA 0.212 4.953 4.740 0.002 0.000 0.257 28 N C -3.209 172.270 175.510 -0.051 0.000 1.396 28 N CA -1.552 51.466 53.050 -0.053 0.000 0.823 28 N CB 1.117 39.586 38.487 -0.030 0.000 1.162 28 N HN 0.111 nan 8.380 nan 0.000 0.503 29 P HA 0.131 nan 4.420 nan 0.000 0.282 29 P C 0.316 177.623 177.300 0.012 0.000 1.262 29 P CA -0.050 63.030 63.100 -0.033 0.000 0.773 29 P CB 1.223 32.903 31.700 -0.034 0.000 0.879 30 T N -0.990 113.581 114.554 0.028 0.000 3.223 30 T HA 0.358 4.709 4.350 0.002 0.000 0.259 30 T C 0.367 175.104 174.700 0.062 0.000 1.015 30 T CA -0.288 61.836 62.100 0.039 0.000 0.908 30 T CB -0.699 68.188 68.868 0.031 0.000 1.054 30 T HN 0.551 nan 8.240 nan 0.000 0.567 31 S N -1.371 114.378 115.700 0.082 0.000 2.615 31 S HA 0.720 5.191 4.470 0.002 0.000 0.268 31 S C 0.164 174.839 174.600 0.126 0.000 1.146 31 S CA -0.600 57.690 58.200 0.150 0.000 0.818 31 S CB 0.840 64.135 63.200 0.159 0.000 1.111 31 S HN 0.475 nan 8.310 nan 0.000 0.465 32 G N 0.291 109.180 108.800 0.149 0.000 2.494 32 G HA2 0.693 4.654 3.960 0.002 0.000 0.270 32 G HA3 0.693 4.654 3.960 0.002 0.000 0.270 32 G C 0.104 174.753 174.900 -0.419 0.000 1.423 32 G CA -0.430 44.557 45.100 -0.189 0.000 1.055 32 G HN 1.468 nan 8.290 nan 0.000 0.536 33 A N -1.142 121.039 122.820 -1.065 0.000 2.320 33 A HA 0.727 5.048 4.320 0.002 0.000 0.334 33 A C -0.072 177.249 177.584 -0.438 0.000 1.147 33 A CA -0.375 51.162 52.037 -0.833 0.000 0.820 33 A CB 1.320 19.504 19.000 -1.360 0.000 1.218 33 A HN 0.637 nan 8.150 nan 0.000 0.482 34 S N 0.067 115.642 115.700 -0.208 0.000 2.473 34 S HA 0.453 4.924 4.470 0.002 0.000 0.307 34 S C -1.299 173.175 174.600 -0.209 0.000 1.094 34 S CA -0.187 58.032 58.200 0.032 0.000 1.070 34 S CB 0.557 63.939 63.200 0.303 0.000 1.019 34 S HN 0.597 nan 8.310 nan 0.000 0.480 35 W N 3.585 124.815 121.300 -0.118 0.000 2.338 35 W HA 0.583 5.244 4.660 0.002 0.000 0.307 35 W C -0.403 175.972 176.519 -0.241 0.000 1.167 35 W CA -0.479 56.778 57.345 -0.145 0.000 1.208 35 W CB 0.560 29.977 29.460 -0.072 0.000 1.228 35 W HN 0.359 nan 8.180 nan 0.000 0.499 36 L N 3.833 125.007 121.223 -0.081 0.000 2.323 36 L HA 0.691 5.032 4.340 0.002 0.000 0.265 36 L C -0.913 175.800 176.870 -0.261 0.000 1.012 36 L CA -1.319 53.313 54.840 -0.346 0.000 0.820 36 L CB 1.709 43.235 42.059 -0.889 0.000 1.334 36 L HN 0.266 nan 8.230 nan 0.000 0.427 37 F N 0.950 120.712 119.950 -0.314 0.000 2.588 37 F HA 0.566 5.093 4.527 0.001 0.000 0.310 37 F C -1.020 174.748 175.800 -0.054 0.000 1.082 37 F CA -0.234 57.587 58.000 -0.299 0.000 0.929 37 F CB 2.093 40.819 39.000 -0.456 0.000 1.254 37 F HN 0.453 nan 8.300 nan 0.000 0.455 38 Q N 6.754 125.891 119.800 -1.104 0.000 2.268 38 Q HA 0.428 4.769 4.340 0.002 0.000 0.266 38 Q C -2.783 172.529 176.000 -1.147 0.000 1.006 38 Q CA -2.428 52.929 55.803 -0.744 0.000 0.824 38 Q CB 2.890 31.532 28.738 -0.159 0.000 1.306 38 Q HN 0.342 nan 8.270 nan 0.000 0.424 39 P HA -0.074 nan 4.420 nan 0.000 0.270 39 P C 0.059 177.309 177.300 -0.083 0.000 1.227 39 P CA -0.162 62.751 63.100 -0.311 0.000 0.788 39 P CB 0.830 32.525 31.700 -0.009 0.000 0.926 40 R N 1.754 122.293 120.500 0.065 0.000 2.126 40 R HA -0.131 4.210 4.340 0.002 0.000 0.224 40 R C 2.203 178.603 176.300 0.166 0.000 1.128 40 R CA 2.349 58.564 56.100 0.191 0.000 0.895 40 R CB -1.755 28.710 30.300 0.276 0.000 0.817 40 R HN 0.696 nan 8.270 nan 0.000 0.435 41 G N 0.045 108.904 108.800 0.099 0.000 2.896 41 G HA2 -0.112 3.849 3.960 0.002 0.000 0.225 41 G HA3 -0.112 3.849 3.960 0.002 0.000 0.225 41 G C 0.471 175.413 174.900 0.070 0.000 1.265 41 G CA 2.512 47.652 45.100 0.067 0.000 0.778 41 G HN 0.950 nan 8.290 nan 0.000 0.714 42 A N -3.974 118.875 122.820 0.048 0.000 2.341 42 A HA 0.652 4.973 4.320 0.002 0.000 0.285 42 A C 0.904 178.498 177.584 0.017 0.000 1.005 42 A CA 0.917 52.972 52.037 0.029 0.000 0.546 42 A CB -0.950 18.064 19.000 0.024 0.000 1.546 42 A HN 2.438 nan 8.150 nan 0.000 0.670 43 A N -1.767 121.057 122.820 0.007 0.000 2.610 43 A HA 0.412 4.733 4.320 0.002 0.000 0.299 43 A C 0.795 178.385 177.584 0.010 0.000 1.487 43 A CA 2.035 54.076 52.037 0.007 0.000 0.743 43 A CB -2.035 16.970 19.000 0.009 0.000 1.070 43 A HN 2.710 nan 8.150 nan 0.000 0.439 44 A N 0.117 122.942 122.820 0.007 0.000 2.456 44 A HA 0.765 5.086 4.320 0.002 0.000 0.288 44 A C 0.156 177.748 177.584 0.014 0.000 1.042 44 A CA 0.442 52.487 52.037 0.014 0.000 0.738 44 A CB 0.392 19.401 19.000 0.015 0.000 1.266 44 A HN 2.043 nan 8.150 nan 0.000 0.407 45 S N 2.627 118.344 115.700 0.028 0.000 2.584 45 S HA 0.591 5.062 4.470 0.002 0.000 0.270 45 S C -2.256 172.386 174.600 0.070 0.000 1.346 45 S CA -0.707 57.519 58.200 0.043 0.000 1.018 45 S CB -0.202 63.024 63.200 0.043 0.000 0.899 45 S HN 0.479 nan 8.310 nan 0.000 0.542 46 P HA 0.253 nan 4.420 nan 0.000 0.269 46 P C -0.636 176.749 177.300 0.142 0.000 1.217 46 P CA -0.163 63.039 63.100 0.170 0.000 0.783 46 P CB 0.245 32.126 31.700 0.301 0.000 0.898 47 T N 1.806 116.448 114.554 0.147 0.000 2.807 47 T HA 0.382 4.733 4.350 0.002 0.000 0.279 47 T C -0.686 174.099 174.700 0.141 0.000 0.993 47 T CA -0.245 61.947 62.100 0.154 0.000 0.970 47 T CB 0.285 69.263 68.868 0.183 0.000 0.950 47 T HN 0.179 nan 8.240 nan 0.000 0.441 48 F N 4.035 123.995 119.950 0.017 0.000 2.438 48 F HA 0.403 4.931 4.527 0.002 0.000 0.356 48 F C 0.399 176.191 175.800 -0.014 0.000 1.099 48 F CA -0.601 57.404 58.000 0.007 0.000 1.185 48 F CB 0.260 39.266 39.000 0.011 0.000 1.115 48 F HN 0.520 nan 8.300 nan 0.000 0.526 49 L N 5.006 125.801 121.223 -0.714 0.000 2.276 49 L HA 0.239 4.580 4.340 0.002 0.000 0.194 49 L C -0.642 175.702 176.870 -0.877 0.000 1.099 49 L CA 0.068 54.534 54.840 -0.624 0.000 0.800 49 L CB -0.249 41.619 42.059 -0.318 0.000 0.994 49 L HN 0.634 nan 8.230 nan 0.000 0.475 50 L N -3.736 116.913 121.223 -0.956 0.000 2.710 50 L HA 0.503 4.844 4.340 0.002 0.000 0.260 50 L C -1.227 175.583 176.870 -0.099 0.000 0.993 50 L CA -0.816 53.711 54.840 -0.522 0.000 0.877 50 L CB 1.207 43.204 42.059 -0.103 0.000 1.461 50 L HN -0.041 nan 8.230 nan 0.000 0.413 51 Y N 2.414 122.820 120.300 0.177 0.000 2.485 51 Y HA 0.905 5.455 4.550 0.001 0.000 0.345 51 Y C -1.371 174.636 175.900 0.179 0.000 0.998 51 Y CA -0.954 57.291 58.100 0.242 0.000 1.059 51 Y CB 1.950 40.627 38.460 0.361 0.000 1.234 51 Y HN 0.944 nan 8.280 nan 0.000 0.461 52 L N 3.364 124.156 121.223 -0.718 0.000 2.505 52 L HA 0.702 5.043 4.340 0.002 0.000 0.259 52 L C -1.590 174.953 176.870 -0.545 0.000 0.952 52 L CA -0.777 53.804 54.840 -0.431 0.000 0.840 52 L CB 2.174 44.241 42.059 0.013 0.000 1.358 52 L HN 0.702 nan 8.230 nan 0.000 0.409 53 N N 0.272 118.839 118.700 -0.221 0.000 2.719 53 N HA 0.240 4.981 4.740 0.002 0.000 0.133 53 N C 0.526 176.093 175.510 0.095 0.000 1.637 53 N CA 0.245 53.290 53.050 -0.008 0.000 1.184 53 N CB 0.593 39.117 38.487 0.062 0.000 0.995 53 N HN 0.761 nan 8.380 nan 0.000 0.423 54 Q N -0.029 119.821 119.800 0.084 0.000 2.384 54 Q HA 0.328 4.669 4.340 0.002 0.000 0.207 54 Q C -0.306 175.725 176.000 0.053 0.000 0.904 54 Q CA 0.410 56.251 55.803 0.062 0.000 0.933 54 Q CB 0.282 29.056 28.738 0.060 0.000 1.077 54 Q HN 0.392 nan 8.270 nan 0.000 0.522 55 N N 0.148 118.887 118.700 0.066 0.000 3.255 55 N HA 0.208 4.949 4.740 0.002 0.000 0.359 55 N C -0.082 175.466 175.510 0.065 0.000 1.463 55 N CA -0.681 52.406 53.050 0.061 0.000 0.695 55 N CB 0.408 38.937 38.487 0.070 0.000 1.581 55 N HN -0.248 nan 8.380 nan 0.000 0.622 56 K N 1.493 121.933 120.400 0.067 0.000 2.414 56 K HA 0.239 4.560 4.320 0.002 0.000 0.272 56 K C -2.079 174.578 176.600 0.095 0.000 0.993 56 K CA -0.867 55.462 56.287 0.070 0.000 0.964 56 K CB -0.563 31.976 32.500 0.065 0.000 0.925 56 K HN 0.380 nan 8.250 nan 0.000 0.487 57 P HA 0.140 nan 4.420 nan 0.000 0.271 57 P C -0.572 176.823 177.300 0.158 0.000 1.218 57 P CA -0.149 63.023 63.100 0.120 0.000 0.780 57 P CB 0.532 32.293 31.700 0.101 0.000 0.901 58 K N 1.656 122.200 120.400 0.241 0.000 2.367 58 K HA 0.624 4.945 4.320 0.002 0.000 0.263 58 K C -0.306 176.471 176.600 0.294 0.000 1.000 58 K CA -0.429 56.018 56.287 0.267 0.000 0.891 58 K CB 1.734 34.432 32.500 0.330 0.000 1.117 58 K HN 0.502 nan 8.250 nan 0.000 0.443 59 A N 1.983 124.918 122.820 0.192 0.000 2.282 59 A HA 0.737 5.058 4.320 0.002 0.000 0.319 59 A C -0.075 177.638 177.584 0.214 0.000 1.121 59 A CA -0.574 51.540 52.037 0.129 0.000 0.836 59 A CB 0.718 19.745 19.000 0.045 0.000 1.146 59 A HN 0.718 nan 8.150 nan 0.000 0.494 60 A N 0.376 123.298 122.820 0.171 0.000 2.445 60 A HA 0.415 4.736 4.320 0.002 0.000 0.242 60 A C 0.499 178.141 177.584 0.096 0.000 1.075 60 A CA -0.082 52.099 52.037 0.240 0.000 0.777 60 A CB -0.115 19.004 19.000 0.199 0.000 1.013 60 A HN 0.894 nan 8.150 nan 0.000 0.493 61 E N 0.575 120.826 120.200 0.086 0.000 2.465 61 E HA 0.296 4.647 4.350 0.002 0.000 0.260 61 E C 1.291 177.901 176.600 0.017 0.000 0.980 61 E CA 0.999 57.425 56.400 0.043 0.000 0.927 61 E CB -0.010 29.710 29.700 0.033 0.000 0.934 61 E HN 1.446 nan 8.360 nan 0.000 0.459 62 G N 3.445 112.250 108.800 0.008 0.000 2.267 62 G HA2 -0.320 3.641 3.960 0.002 0.000 0.257 62 G HA3 -0.320 3.641 3.960 0.002 0.000 0.257 62 G C 0.152 175.035 174.900 -0.028 0.000 0.998 62 G CA 0.231 45.328 45.100 -0.006 0.000 0.620 62 G HN 0.573 nan 8.290 nan 0.000 0.529 63 L N 1.975 123.165 121.223 -0.055 0.000 2.525 63 L HA 0.471 4.812 4.340 0.002 0.000 0.278 63 L C 0.342 177.195 176.870 -0.028 0.000 1.218 63 L CA -0.122 54.643 54.840 -0.125 0.000 0.878 63 L CB 0.739 42.675 42.059 -0.204 0.000 1.127 63 L HN 0.209 nan 8.230 nan 0.000 0.492 64 D N 2.515 122.937 120.400 0.037 0.000 2.383 64 D HA 0.019 4.660 4.640 0.002 0.000 0.245 64 D C 1.142 177.538 176.300 0.161 0.000 1.263 64 D CA 0.467 54.533 54.000 0.109 0.000 0.936 64 D CB 0.768 41.652 40.800 0.139 0.000 1.053 64 D HN 0.722 nan 8.370 nan 0.000 0.507 65 T N 0.782 115.391 114.554 0.090 0.000 3.113 65 T HA -0.117 4.234 4.350 0.002 0.000 0.263 65 T C 1.188 175.924 174.700 0.059 0.000 1.143 65 T CA 0.562 62.713 62.100 0.085 0.000 1.090 65 T CB 0.083 68.984 68.868 0.055 0.000 0.922 65 T HN 0.221 nan 8.240 nan 0.000 0.521 66 Q N 0.389 120.216 119.800 0.045 0.000 2.403 66 Q HA 0.278 4.619 4.340 0.002 0.000 0.203 66 Q C 1.854 177.842 176.000 -0.020 0.000 0.932 66 Q CA 0.351 56.160 55.803 0.010 0.000 0.945 66 Q CB 0.236 28.977 28.738 0.005 0.000 1.045 66 Q HN 0.635 nan 8.270 nan 0.000 0.511 67 R N -1.535 118.958 120.500 -0.012 0.000 2.243 67 R HA 0.220 4.561 4.340 0.002 0.000 0.193 67 R C -0.151 175.976 176.300 -0.288 0.000 0.933 67 R CA 0.070 56.079 56.100 -0.152 0.000 1.105 67 R CB 0.694 30.889 30.300 -0.176 0.000 1.169 67 R HN -0.008 nan 8.270 nan 0.000 0.599 68 F N 1.725 121.619 119.950 -0.093 0.000 2.415 68 F HA 0.327 4.855 4.527 0.002 0.000 0.348 68 F C 0.403 176.145 175.800 -0.095 0.000 1.119 68 F CA -0.488 57.440 58.000 -0.119 0.000 1.069 68 F CB 1.751 40.679 39.000 -0.121 0.000 1.124 68 F HN -0.069 nan 8.300 nan 0.000 0.472 69 S N 1.498 117.217 115.700 0.032 0.000 2.618 69 S HA 0.976 5.447 4.470 0.002 0.000 0.277 69 S C -0.698 173.897 174.600 -0.008 0.000 1.138 69 S CA -0.818 57.391 58.200 0.015 0.000 0.844 69 S CB 1.924 65.117 63.200 -0.012 0.000 1.127 69 S HN 0.922 nan 8.310 nan 0.000 0.474 70 G N 0.180 108.997 108.800 0.029 0.000 2.660 70 G HA2 0.782 4.743 3.960 0.002 0.000 0.294 70 G HA3 0.782 4.743 3.960 0.002 0.000 0.294 70 G C -1.685 173.260 174.900 0.075 0.000 1.369 70 G CA -1.058 44.080 45.100 0.063 0.000 0.912 70 G HN 1.010 nan 8.290 nan 0.000 0.479 71 K N -0.553 119.906 120.400 0.099 0.000 2.555 71 K HA 0.715 5.036 4.320 0.002 0.000 0.279 71 K C -1.343 175.282 176.600 0.042 0.000 0.986 71 K CA -1.164 55.158 56.287 0.058 0.000 0.880 71 K CB 2.454 34.964 32.500 0.017 0.000 1.474 71 K HN 0.554 nan 8.250 nan 0.000 0.433 72 R N 1.910 122.377 120.500 -0.055 0.000 2.480 72 R HA 0.442 4.784 4.340 0.002 0.000 0.306 72 R C -1.369 174.808 176.300 -0.205 0.000 0.958 72 R CA -0.706 55.242 56.100 -0.252 0.000 0.861 72 R CB 1.094 31.197 30.300 -0.328 0.000 1.171 72 R HN 0.703 nan 8.270 nan 0.000 0.445 73 L N 6.030 127.112 121.223 -0.234 0.000 2.384 73 L HA 0.393 4.734 4.340 0.002 0.000 0.261 73 L C 0.848 177.618 176.870 -0.167 0.000 1.024 73 L CA -0.174 54.580 54.840 -0.143 0.000 0.899 73 L CB 1.450 43.463 42.059 -0.077 0.000 1.243 73 L HN 1.142 nan 8.230 nan 0.000 0.449 74 G N 2.649 111.356 108.800 -0.156 0.000 2.595 74 G HA2 -0.313 3.648 3.960 0.002 0.000 0.297 74 G HA3 -0.313 3.648 3.960 0.002 0.000 0.297 74 G C 0.216 174.994 174.900 -0.203 0.000 1.181 74 G CA 0.437 45.459 45.100 -0.130 0.000 0.963 74 G HN 0.571 nan 8.290 nan 0.000 0.541 75 D N 1.457 121.758 120.400 -0.165 0.000 2.593 75 D HA 0.433 5.074 4.640 0.002 0.000 0.241 75 D C 0.073 176.292 176.300 -0.134 0.000 1.257 75 D CA 0.459 54.368 54.000 -0.152 0.000 0.828 75 D CB 0.635 41.432 40.800 -0.006 0.000 1.049 75 D HN 0.346 nan 8.370 nan 0.000 0.490 76 T N 0.514 114.915 114.554 -0.255 0.000 2.779 76 T HA 0.426 4.777 4.350 0.002 0.000 0.280 76 T C -0.344 174.214 174.700 -0.237 0.000 0.987 76 T CA -0.437 61.621 62.100 -0.071 0.000 0.966 76 T CB 0.797 69.673 68.868 0.013 0.000 0.933 76 T HN -0.164 nan 8.240 nan 0.000 0.442 77 F N 2.188 122.233 119.950 0.160 0.000 2.427 77 F HA 0.554 5.082 4.527 0.001 0.000 0.346 77 F C 0.088 176.140 175.800 0.421 0.000 1.120 77 F CA -1.019 57.118 58.000 0.228 0.000 1.033 77 F CB 1.269 40.360 39.000 0.151 0.000 1.126 77 F HN 0.172 nan 8.300 nan 0.000 0.462 78 V N 5.062 125.229 119.914 0.421 0.000 2.417 78 V HA 0.398 4.519 4.120 0.002 0.000 0.291 78 V C -0.613 175.514 176.094 0.055 0.000 1.024 78 V CA -0.772 61.676 62.300 0.247 0.000 0.861 78 V CB 1.685 33.561 31.823 0.088 0.000 0.985 78 V HN 0.530 nan 8.190 nan 0.000 0.436 79 L N 4.925 125.935 121.223 -0.355 0.000 2.295 79 L HA 0.751 5.092 4.340 0.002 0.000 0.285 79 L C 0.063 176.651 176.870 -0.471 0.000 1.035 79 L CA 0.670 55.095 54.840 -0.692 0.000 0.806 79 L CB 1.824 42.900 42.059 -1.638 0.000 1.214 79 L HN 0.749 nan 8.230 nan 0.000 0.426 80 T N 6.198 120.555 114.554 -0.329 0.000 2.840 80 T HA 0.510 4.861 4.350 0.002 0.000 0.287 80 T C -1.181 173.301 174.700 -0.363 0.000 0.991 80 T CA -0.249 61.671 62.100 -0.300 0.000 0.964 80 T CB 1.190 69.947 68.868 -0.184 0.000 0.954 80 T HN 0.469 nan 8.240 nan 0.000 0.438 81 L N 4.101 125.041 121.223 -0.471 0.000 2.298 81 L HA 0.463 4.804 4.340 0.002 0.000 0.284 81 L C 1.445 178.068 176.870 -0.412 0.000 1.013 81 L CA -0.059 54.404 54.840 -0.628 0.000 0.824 81 L CB 1.098 42.697 42.059 -0.767 0.000 1.221 81 L HN 0.708 nan 8.230 nan 0.000 0.418 82 S N 2.218 117.711 115.700 -0.346 0.000 2.359 82 S HA -0.104 4.367 4.470 0.002 0.000 0.224 82 S C 0.282 174.791 174.600 -0.151 0.000 1.035 82 S CA 1.223 59.300 58.200 -0.205 0.000 1.018 82 S CB -0.528 62.575 63.200 -0.162 0.000 0.876 82 S HN 0.767 nan 8.310 nan 0.000 0.448 83 D N -0.137 120.166 120.400 -0.162 0.000 2.575 83 D HA 0.277 4.918 4.640 0.002 0.000 0.250 83 D C -1.192 175.083 176.300 -0.041 0.000 1.279 83 D CA -0.809 53.148 54.000 -0.073 0.000 0.925 83 D CB 0.280 41.044 40.800 -0.061 0.000 1.261 83 D HN 0.166 nan 8.370 nan 0.000 0.567 84 F N 2.672 122.526 119.950 -0.160 0.000 2.541 84 F HA 0.274 4.802 4.527 0.002 0.000 0.378 84 F C 0.321 176.070 175.800 -0.084 0.000 1.068 84 F CA 0.043 57.952 58.000 -0.153 0.000 1.199 84 F CB 0.462 39.395 39.000 -0.113 0.000 1.091 84 F HN 0.215 nan 8.300 nan 0.000 0.555 85 R N 4.864 125.071 120.500 -0.487 0.000 2.832 85 R HA 0.365 4.706 4.340 0.002 0.000 0.271 85 R C 1.215 177.125 176.300 -0.650 0.000 0.996 85 R CA -1.039 54.801 56.100 -0.434 0.000 0.977 85 R CB 1.488 31.656 30.300 -0.220 0.000 1.168 85 R HN 0.685 nan 8.270 nan 0.000 0.482 86 R N 1.556 121.814 120.500 -0.403 0.000 2.117 86 R HA -0.168 4.173 4.340 0.002 0.000 0.243 86 R C 1.549 177.727 176.300 -0.202 0.000 1.143 86 R CA 2.071 57.989 56.100 -0.304 0.000 0.968 86 R CB 0.091 30.307 30.300 -0.140 0.000 0.863 86 R HN 0.639 nan 8.270 nan 0.000 0.444 87 E N -0.146 119.964 120.200 -0.150 0.000 2.478 87 E HA -0.150 4.201 4.350 0.002 0.000 0.198 87 E C 0.316 176.879 176.600 -0.061 0.000 1.046 87 E CA 0.744 57.107 56.400 -0.062 0.000 0.870 87 E CB -0.207 29.466 29.700 -0.044 0.000 0.818 87 E HN 0.365 nan 8.360 nan 0.000 0.527 88 N N 1.261 119.874 118.700 -0.145 0.000 2.398 88 N HA 0.018 4.759 4.740 0.002 0.000 0.188 88 N C -0.176 175.502 175.510 0.280 0.000 1.122 88 N CA 0.116 53.149 53.050 -0.029 0.000 0.866 88 N CB 0.280 38.772 38.487 0.009 0.000 0.970 88 N HN 0.364 nan 8.380 nan 0.000 0.462 89 E N 0.404 120.714 120.200 0.184 0.000 2.376 89 E HA 0.390 4.741 4.350 0.002 0.000 0.266 89 E C 0.609 177.321 176.600 0.186 0.000 1.009 89 E CA -0.046 56.502 56.400 0.247 0.000 0.902 89 E CB 0.768 30.644 29.700 0.293 0.000 0.972 89 E HN 0.287 nan 8.360 nan 0.000 0.439 90 G N 2.062 110.660 108.800 -0.337 0.000 2.368 90 G HA2 0.053 4.014 3.960 0.002 0.000 0.269 90 G HA3 0.053 4.014 3.960 0.002 0.000 0.269 90 G C -1.976 172.400 174.900 -0.874 0.000 1.291 90 G CA -0.967 43.796 45.100 -0.561 0.000 0.903 90 G HN 0.365 nan 8.290 nan 0.000 0.483 91 Y N -0.006 119.944 120.300 -0.582 0.000 2.341 91 Y HA 0.716 5.267 4.550 0.002 0.000 0.337 91 Y C -0.554 175.211 175.900 -0.226 0.000 1.014 91 Y CA -0.496 57.319 58.100 -0.475 0.000 1.111 91 Y CB 1.733 39.428 38.460 -1.275 0.000 1.194 91 Y HN 0.467 nan 8.280 nan 0.000 0.462 92 Y N 4.198 124.710 120.300 0.353 0.000 2.377 92 Y HA 0.629 5.179 4.550 0.001 0.000 0.339 92 Y C -0.529 175.856 175.900 0.808 0.000 1.011 92 Y CA -1.358 57.051 58.100 0.516 0.000 1.093 92 Y CB 1.386 40.022 38.460 0.294 0.000 1.201 92 Y HN 0.502 nan 8.280 nan 0.000 0.455 93 F N -0.041 120.293 119.950 0.640 0.000 2.713 93 F HA 0.766 5.294 4.527 0.002 0.000 0.311 93 F C -1.214 174.551 175.800 -0.059 0.000 1.141 93 F CA -2.053 56.148 58.000 0.335 0.000 0.939 93 F CB 0.301 39.514 39.000 0.356 0.000 1.325 93 F HN 0.570 nan 8.300 nan 0.000 0.453 94 c N 0.493 118.840 118.600 -0.422 0.000 2.595 94 c HA 0.983 5.554 4.570 0.002 0.000 0.338 94 c C -0.254 173.489 174.090 -0.579 0.000 1.219 94 c CA -0.280 55.586 56.329 -0.771 0.000 1.811 94 c CB 0.945 42.752 42.510 -1.172 0.000 2.313 94 c HN 1.275 nan 8.230 nan 0.000 0.499 95 S N 0.526 115.962 115.700 -0.440 0.000 2.569 95 S HA 0.935 5.406 4.470 0.002 0.000 0.280 95 S C -0.805 173.731 174.600 -0.107 0.000 1.111 95 S CA 0.007 58.008 58.200 -0.331 0.000 0.887 95 S CB 1.547 64.508 63.200 -0.399 0.000 1.095 95 S HN 2.404 nan 8.310 nan 0.000 0.476 96 A N 1.520 124.396 122.820 0.093 0.000 2.587 96 A HA 0.802 5.123 4.320 0.002 0.000 0.293 96 A C -1.347 176.304 177.584 0.111 0.000 1.087 96 A CA -0.891 51.213 52.037 0.111 0.000 0.692 96 A CB 1.082 20.175 19.000 0.155 0.000 1.291 96 A HN 0.863 nan 8.150 nan 0.000 0.407 97 L N 0.518 121.788 121.223 0.079 0.000 2.332 97 L HA 0.828 5.169 4.340 0.002 0.000 0.269 97 L C 0.342 177.281 176.870 0.116 0.000 1.016 97 L CA -0.650 54.241 54.840 0.084 0.000 0.809 97 L CB 2.051 44.124 42.059 0.024 0.000 1.280 97 L HN 0.682 nan 8.230 nan 0.000 0.447 98 S N 1.669 117.454 115.700 0.142 0.000 2.382 98 S HA 0.270 4.741 4.470 0.002 0.000 0.228 98 S C -0.953 173.704 174.600 0.095 0.000 0.996 98 S CA -0.661 57.614 58.200 0.124 0.000 1.094 98 S CB -0.147 63.156 63.200 0.172 0.000 1.209 98 S HN 0.717 nan 8.310 nan 0.000 0.420 99 N N 2.686 121.414 118.700 0.047 0.000 2.696 99 N HA -0.159 4.582 4.740 0.002 0.000 0.256 99 N C 0.551 176.068 175.510 0.012 0.000 1.031 99 N CA 1.360 54.425 53.050 0.026 0.000 0.730 99 N CB -1.783 36.721 38.487 0.028 0.000 0.894 99 N HN 0.818 nan 8.380 nan 0.000 0.544 100 S N -2.957 112.742 115.700 -0.002 0.000 2.608 100 S HA -0.218 4.253 4.470 0.002 0.000 0.256 100 S C 0.355 174.923 174.600 -0.053 0.000 1.270 100 S CA 1.031 59.216 58.200 -0.025 0.000 1.465 100 S CB -0.570 62.616 63.200 -0.023 0.000 1.833 100 S HN 0.539 nan 8.310 nan 0.000 0.641 101 I N 1.870 122.406 120.570 -0.057 0.000 2.325 101 I HA 0.404 4.575 4.170 0.002 0.000 0.291 101 I C 0.350 176.300 176.117 -0.277 0.000 1.019 101 I CA 0.191 61.383 61.300 -0.181 0.000 1.302 101 I CB 0.803 38.686 38.000 -0.196 0.000 1.401 101 I HN 0.374 nan 8.210 nan 0.000 0.485 102 M N 6.903 126.291 119.600 -0.352 0.000 2.264 102 M HA 0.388 4.869 4.480 0.002 0.000 0.352 102 M C -1.600 174.343 176.300 -0.594 0.000 1.173 102 M CA -0.209 54.874 55.300 -0.361 0.000 1.075 102 M CB 1.112 33.535 32.600 -0.294 0.000 1.621 102 M HN 0.359 nan 8.290 nan 0.000 0.457 103 Y N 3.152 123.304 120.300 -0.246 0.000 2.485 103 Y HA 0.607 5.158 4.550 0.001 0.000 0.345 103 Y C -1.182 174.601 175.900 -0.196 0.000 0.998 103 Y CA -0.525 57.536 58.100 -0.064 0.000 1.059 103 Y CB 1.609 40.120 38.460 0.085 0.000 1.234 103 Y HN 0.516 nan 8.280 nan 0.000 0.461 104 F N 0.407 120.548 119.950 0.318 0.000 2.563 104 F HA 0.555 5.083 4.527 0.003 0.000 0.316 104 F C 0.214 175.937 175.800 -0.128 0.000 1.076 104 F CA -0.982 57.033 58.000 0.024 0.000 0.921 104 F CB 2.067 41.067 39.000 0.001 0.000 1.209 104 F HN 0.463 nan 8.300 nan 0.000 0.462 105 S N -0.041 115.447 115.700 -0.353 0.000 2.681 105 S HA 0.482 4.953 4.470 0.002 0.000 0.270 105 S C -0.481 174.035 174.600 -0.140 0.000 1.209 105 S CA -0.702 57.315 58.200 -0.305 0.000 0.988 105 S CB 0.496 63.400 63.200 -0.494 0.000 1.006 105 S HN 0.645 nan 8.310 nan 0.000 0.558 106 H N -0.724 118.374 119.070 0.046 0.000 2.603 106 H HA 0.358 4.915 4.556 0.002 0.000 0.370 106 H C -0.382 175.017 175.328 0.118 0.000 1.225 106 H CA -0.190 55.844 56.048 -0.023 0.000 1.410 106 H CB 0.190 29.982 29.762 0.050 0.000 1.495 106 H HN 0.400 nan 8.280 nan 0.000 0.602 107 F N 0.375 120.454 119.950 0.214 0.000 2.450 107 F HA 0.133 4.661 4.527 0.001 0.000 0.339 107 F C 0.222 176.247 175.800 0.375 0.000 1.146 107 F CA -0.455 57.710 58.000 0.275 0.000 1.267 107 F CB 0.431 39.561 39.000 0.217 0.000 1.178 107 F HN 0.139 nan 8.300 nan 0.000 0.585 108 V N 4.788 125.104 119.914 0.670 0.000 2.293 108 V HA 0.279 4.400 4.120 0.002 0.000 0.275 108 V C -2.274 174.082 176.094 0.436 0.000 1.021 108 V CA -1.926 60.674 62.300 0.500 0.000 0.815 108 V CB 1.032 33.117 31.823 0.436 0.000 1.025 108 V HN 0.490 nan 8.190 nan 0.000 0.448 109 P HA 0.219 nan 4.420 nan 0.000 0.276 109 P C -0.589 176.742 177.300 0.052 0.000 1.243 109 P CA -0.047 63.205 63.100 0.252 0.000 0.768 109 P CB 1.076 33.117 31.700 0.569 0.000 0.856 110 V N 5.558 125.194 119.914 -0.463 0.000 2.284 110 V HA 0.411 4.532 4.120 0.002 0.000 0.274 110 V C -0.381 175.358 176.094 -0.592 0.000 1.023 110 V CA -0.095 61.929 62.300 -0.460 0.000 0.808 110 V CB -0.575 30.826 31.823 -0.704 0.000 1.035 110 V HN 0.366 nan 8.190 nan 0.000 0.445 111 F N 2.821 122.919 119.950 0.247 0.000 2.640 111 F HA 0.653 5.181 4.527 0.002 0.000 0.324 111 F C 0.107 176.120 175.800 0.354 0.000 1.077 111 F CA -1.061 57.117 58.000 0.298 0.000 0.965 111 F CB 1.533 40.627 39.000 0.155 0.000 1.351 111 F HN 0.133 nan 8.300 nan 0.000 0.487 112 L N 3.027 124.598 121.223 0.580 0.000 2.418 112 L HA 0.385 4.726 4.340 0.002 0.000 0.265 112 L C -2.003 175.029 176.870 0.269 0.000 1.143 112 L CA -1.704 53.385 54.840 0.415 0.000 0.809 112 L CB 0.446 42.693 42.059 0.314 0.000 1.124 112 L HN 0.331 nan 8.230 nan 0.000 0.456 113 P HA 0.130 nan 4.420 nan 0.000 0.273 113 P C -0.700 176.654 177.300 0.090 0.000 1.250 113 P CA -0.440 62.728 63.100 0.113 0.000 0.793 113 P CB 0.602 32.345 31.700 0.072 0.000 1.011 114 A N 0.000 122.855 122.820 0.058 0.000 2.254 114 A HA 0.000 4.321 4.320 0.002 0.000 0.244 114 A CA 0.000 52.061 52.037 0.039 0.000 0.836 114 A CB 0.000 19.014 19.000 0.023 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486