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 3dnc_1_A DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETRG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVSAGIE AANRVNGGEV LSTHIIARPH ENLEYVLPIL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.113 176.117 -0.007 0.000 1.063 3 I CA 0.000 61.295 61.300 -0.007 0.000 1.566 3 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 4 A N 3.914 126.728 122.820 -0.011 0.000 2.462 4 A HA 0.515 4.836 4.320 0.002 0.000 0.243 4 A C -0.776 176.799 177.584 -0.015 0.000 1.076 4 A CA 0.028 52.055 52.037 -0.017 0.000 0.773 4 A CB 0.771 19.756 19.000 -0.023 0.000 1.010 4 A HN 0.654 nan 8.150 nan 0.000 0.493 5 V N 1.984 121.885 119.914 -0.021 0.000 2.604 5 V HA 0.814 4.935 4.120 0.002 0.000 0.305 5 V C 0.315 176.391 176.094 -0.030 0.000 1.043 5 V CA 0.426 62.718 62.300 -0.013 0.000 0.888 5 V CB 1.774 33.599 31.823 0.004 0.000 0.995 5 V HN 1.382 nan 8.190 nan 0.000 0.429 6 G N 6.888 115.678 108.800 -0.016 0.000 2.542 6 G HA2 0.764 4.725 3.960 0.002 0.000 0.311 6 G HA3 0.764 4.725 3.960 0.002 0.000 0.311 6 G C -1.048 173.857 174.900 0.008 0.000 1.298 6 G CA -0.820 44.268 45.100 -0.020 0.000 0.973 6 G HN 1.067 nan 8.290 nan 0.000 0.487 7 M N 1.059 120.672 119.600 0.022 0.000 2.421 7 M HA 0.630 5.111 4.480 0.002 0.000 0.287 7 M C -1.865 174.461 176.300 0.043 0.000 1.183 7 M CA -0.847 54.477 55.300 0.040 0.000 0.916 7 M CB 2.495 35.128 32.600 0.055 0.000 1.701 7 M HN 0.262 nan 8.290 nan 0.000 0.470 8 I N 1.579 122.171 120.570 0.037 0.000 2.466 8 I HA 0.393 4.564 4.170 0.002 0.000 0.289 8 I C -0.728 175.410 176.117 0.036 0.000 1.026 8 I CA -0.326 60.993 61.300 0.032 0.000 1.078 8 I CB 2.263 40.273 38.000 0.018 0.000 1.249 8 I HN 0.822 nan 8.210 nan 0.000 0.429 9 E N 5.372 125.592 120.200 0.034 0.000 2.151 9 E HA 0.460 4.811 4.350 0.002 0.000 0.275 9 E C -0.806 175.812 176.600 0.030 0.000 0.936 9 E CA -0.464 55.956 56.400 0.034 0.000 0.777 9 E CB 1.402 31.118 29.700 0.027 0.000 1.108 9 E HN 0.673 nan 8.360 nan 0.000 0.401 10 T N 1.351 115.927 114.554 0.036 0.000 2.942 10 T HA 0.455 4.807 4.350 0.002 0.000 0.289 10 T C -0.135 174.590 174.700 0.042 0.000 1.044 10 T CA -1.068 61.051 62.100 0.031 0.000 1.023 10 T CB 1.422 70.303 68.868 0.022 0.000 1.123 10 T HN 0.445 nan 8.240 nan 0.000 0.512 11 R N 0.427 120.949 120.500 0.036 0.000 2.198 11 R HA 0.566 4.907 4.340 0.002 0.000 0.339 11 R C 0.223 176.556 176.300 0.055 0.000 1.020 11 R CA 0.591 56.718 56.100 0.044 0.000 0.864 11 R CB -0.186 30.133 30.300 0.032 0.000 1.105 11 R HN 1.345 nan 8.270 nan 0.000 0.463 12 G N 3.264 112.115 108.800 0.085 0.000 2.640 12 G HA2 -0.229 3.732 3.960 0.002 0.000 0.686 12 G HA3 -0.229 3.732 3.960 0.002 0.000 0.686 12 G C -0.539 174.454 174.900 0.157 0.000 1.229 12 G CA -0.325 44.843 45.100 0.114 0.000 0.796 12 G HN 0.546 nan 8.290 nan 0.000 0.654 13 F N 2.843 122.823 119.950 0.049 0.000 2.149 13 F HA 0.208 4.734 4.527 -0.002 0.000 0.294 13 F C 0.211 176.021 175.800 0.017 0.000 1.095 13 F CA 1.930 59.962 58.000 0.053 0.000 1.276 13 F CB -0.496 38.535 39.000 0.052 0.000 1.023 13 F HN 0.371 nan 8.300 nan 0.000 0.480 14 P HA -0.176 nan 4.420 nan 0.000 0.216 14 P C 1.482 178.675 177.300 -0.177 0.000 1.150 14 P CA 2.363 65.377 63.100 -0.143 0.000 0.837 14 P CB -0.341 31.363 31.700 0.006 0.000 0.786 15 A N -0.825 121.935 122.820 -0.100 0.000 1.969 15 A HA -0.126 4.195 4.320 0.002 0.000 0.218 15 A C 2.397 179.915 177.584 -0.109 0.000 1.169 15 A CA 1.402 53.392 52.037 -0.079 0.000 0.635 15 A CB -1.611 17.371 19.000 -0.029 0.000 0.810 15 A HN 0.105 nan 8.150 nan 0.000 0.445 16 V N -0.374 119.451 119.914 -0.148 0.000 2.427 16 V HA -0.173 3.948 4.120 0.002 0.000 0.248 16 V C 2.495 178.452 176.094 -0.228 0.000 1.051 16 V CA 1.992 64.209 62.300 -0.137 0.000 1.048 16 V CB -0.156 31.634 31.823 -0.054 0.000 0.666 16 V HN 0.365 nan 8.190 nan 0.000 0.456 17 V N -0.029 119.644 119.914 -0.401 0.000 2.427 17 V HA -0.188 3.933 4.120 0.002 0.000 0.248 17 V C 2.484 178.457 176.094 -0.202 0.000 1.051 17 V CA 2.109 64.185 62.300 -0.374 0.000 1.048 17 V CB -0.587 30.933 31.823 -0.505 0.000 0.666 17 V HN 0.655 nan 8.190 nan 0.000 0.456 18 E N 1.200 121.303 120.200 -0.162 0.000 2.077 18 E HA -0.174 4.178 4.350 0.002 0.000 0.193 18 E C 2.118 178.672 176.600 -0.075 0.000 0.989 18 E CA 1.779 58.120 56.400 -0.098 0.000 0.800 18 E CB -0.525 29.130 29.700 -0.075 0.000 0.746 18 E HN 0.477 nan 8.360 nan 0.000 0.452 19 A N 0.953 123.729 122.820 -0.074 0.000 1.883 19 A HA -0.074 4.247 4.320 0.002 0.000 0.217 19 A C 2.491 180.048 177.584 -0.045 0.000 1.186 19 A CA 2.354 54.362 52.037 -0.048 0.000 0.624 19 A CB -1.169 17.810 19.000 -0.035 0.000 0.822 19 A HN 0.412 nan 8.150 nan 0.000 0.444 20 A N -0.338 122.444 122.820 -0.063 0.000 1.902 20 A HA -0.202 4.119 4.320 0.002 0.000 0.217 20 A C 1.862 179.417 177.584 -0.049 0.000 1.181 20 A CA 2.239 54.244 52.037 -0.054 0.000 0.623 20 A CB -0.670 18.283 19.000 -0.078 0.000 0.818 20 A HN 0.549 nan 8.150 nan 0.000 0.443 21 D N -0.859 119.505 120.400 -0.061 0.000 2.103 21 D HA -0.065 4.576 4.640 0.002 0.000 0.199 21 D C 2.149 178.428 176.300 -0.035 0.000 0.978 21 D CA 1.564 55.535 54.000 -0.048 0.000 0.829 21 D CB -0.022 40.746 40.800 -0.054 0.000 0.981 21 D HN 0.309 nan 8.370 nan 0.000 0.464 22 S N -0.698 114.981 115.700 -0.035 0.000 2.402 22 S HA -0.087 4.385 4.470 0.002 0.000 0.229 22 S C 1.980 176.568 174.600 -0.021 0.000 1.021 22 S CA 0.679 58.863 58.200 -0.026 0.000 0.974 22 S CB -0.164 63.021 63.200 -0.025 0.000 0.800 22 S HN 0.327 nan 8.310 nan 0.000 0.484 23 M N 0.857 120.444 119.600 -0.021 0.000 2.099 23 M HA -0.102 4.379 4.480 0.002 0.000 0.262 23 M C 2.331 178.623 176.300 -0.014 0.000 1.067 23 M CA 1.453 56.744 55.300 -0.015 0.000 1.124 23 M CB -0.645 31.948 32.600 -0.012 0.000 1.353 23 M HN 0.384 nan 8.290 nan 0.000 0.410 24 V N -1.807 118.098 119.914 -0.015 0.000 2.515 24 V HA -0.192 3.929 4.120 0.002 0.000 0.250 24 V C 1.710 177.796 176.094 -0.012 0.000 1.058 24 V CA 1.653 63.946 62.300 -0.012 0.000 1.064 24 V CB -1.010 30.806 31.823 -0.013 0.000 0.675 24 V HN 0.403 nan 8.190 nan 0.000 0.461 25 K N 0.837 121.229 120.400 -0.014 0.000 2.486 25 K HA 0.338 4.660 4.320 0.002 0.000 0.194 25 K C 1.977 178.571 176.600 -0.011 0.000 1.033 25 K CA 0.904 57.183 56.287 -0.013 0.000 1.004 25 K CB -0.042 32.450 32.500 -0.015 0.000 0.798 25 K HN 0.608 nan 8.250 nan 0.000 0.495 26 A N 0.601 123.415 122.820 -0.011 0.000 2.169 26 A HA 0.470 4.791 4.320 0.002 0.000 0.210 26 A C 0.549 178.127 177.584 -0.009 0.000 1.168 26 A CA 0.437 52.468 52.037 -0.010 0.000 0.813 26 A CB 0.426 19.419 19.000 -0.011 0.000 0.861 26 A HN 0.195 nan 8.150 nan 0.000 0.481 27 A N -1.194 121.621 122.820 -0.009 0.000 2.540 27 A HA 0.643 4.964 4.320 0.002 0.000 0.291 27 A C -0.533 177.047 177.584 -0.007 0.000 1.083 27 A CA -0.735 51.297 52.037 -0.008 0.000 0.650 27 A CB 0.253 19.248 19.000 -0.009 0.000 1.292 27 A HN 0.154 nan 8.150 nan 0.000 0.435 28 R N 0.435 120.931 120.500 -0.007 0.000 2.878 28 R HA 0.415 4.756 4.340 0.002 0.000 0.239 28 R C -0.436 175.860 176.300 -0.005 0.000 1.515 28 R CA 0.491 56.587 56.100 -0.006 0.000 1.210 28 R CB -0.761 29.536 30.300 -0.005 0.000 1.209 28 R HN 1.099 nan 8.270 nan 0.000 0.610 29 V N -0.539 119.372 119.914 -0.005 0.000 3.078 29 V HA 0.722 4.843 4.120 0.002 0.000 0.311 29 V C -0.417 175.676 176.094 -0.002 0.000 1.138 29 V CA -0.810 61.487 62.300 -0.004 0.000 1.007 29 V CB 2.147 33.967 31.823 -0.005 0.000 1.045 29 V HN 0.497 nan 8.190 nan 0.000 0.432 30 T N 0.861 115.416 114.554 0.001 0.000 2.824 30 T HA 0.666 5.017 4.350 0.002 0.000 0.282 30 T C -0.678 174.027 174.700 0.008 0.000 0.993 30 T CA -0.539 61.563 62.100 0.004 0.000 0.967 30 T CB 1.398 70.269 68.868 0.006 0.000 0.960 30 T HN 1.147 nan 8.240 nan 0.000 0.441 31 L N 5.123 126.351 121.223 0.008 0.000 2.418 31 L HA 0.397 4.738 4.340 0.002 0.000 0.274 31 L C 1.031 177.916 176.870 0.025 0.000 1.135 31 L CA 0.402 55.251 54.840 0.015 0.000 0.870 31 L CB 0.660 42.724 42.059 0.008 0.000 1.154 31 L HN 0.768 nan 8.230 nan 0.000 0.462 32 V N 1.812 121.746 119.914 0.035 0.000 3.612 32 V HA 0.669 4.790 4.120 0.002 0.000 0.268 32 V C 0.596 176.725 176.094 0.059 0.000 1.365 32 V CA 0.527 62.851 62.300 0.040 0.000 1.044 32 V CB 0.009 31.851 31.823 0.032 0.000 0.820 32 V HN 0.799 nan 8.190 nan 0.000 0.444 33 G N -0.448 108.397 108.800 0.076 0.000 2.706 33 G HA2 0.571 4.532 3.960 0.002 0.000 0.297 33 G HA3 0.571 4.532 3.960 0.002 0.000 0.297 33 G C -2.343 172.662 174.900 0.175 0.000 1.403 33 G CA -0.678 44.483 45.100 0.101 0.000 0.954 33 G HN 0.379 nan 8.290 nan 0.000 0.500 34 Y N 1.233 121.554 120.300 0.036 0.000 2.322 34 Y HA 0.690 5.241 4.550 0.003 0.000 0.324 34 Y C -0.995 174.935 175.900 0.051 0.000 1.027 34 Y CA -1.361 56.769 58.100 0.049 0.000 1.179 34 Y CB 2.255 40.758 38.460 0.073 0.000 1.136 34 Y HN 0.604 nan 8.280 nan 0.000 0.449 35 E N 4.372 124.388 120.200 -0.307 0.000 2.222 35 E HA 0.527 4.879 4.350 0.002 0.000 0.267 35 E C -1.765 174.610 176.600 -0.374 0.000 0.884 35 E CA -0.723 55.492 56.400 -0.308 0.000 0.764 35 E CB 1.274 30.903 29.700 -0.117 0.000 1.169 35 E HN 0.589 nan 8.360 nan 0.000 0.413 36 K N 4.533 124.737 120.400 -0.328 0.000 2.413 36 K HA 0.406 4.727 4.320 0.002 0.000 0.257 36 K C 0.191 176.725 176.600 -0.110 0.000 0.946 36 K CA -0.295 55.864 56.287 -0.213 0.000 0.823 36 K CB 1.297 33.666 32.500 -0.219 0.000 1.109 36 K HN 0.627 nan 8.250 nan 0.000 0.427 37 I N -1.173 119.358 120.570 -0.065 0.000 4.081 37 I HA 0.395 4.567 4.170 0.002 0.000 0.333 37 I C 0.411 176.513 176.117 -0.026 0.000 1.413 37 I CA -0.393 60.881 61.300 -0.043 0.000 1.110 37 I CB 0.523 38.503 38.000 -0.034 0.000 1.082 37 I HN 0.706 nan 8.210 nan 0.000 0.402 38 G N 1.049 109.836 108.800 -0.021 0.000 2.707 38 G HA2 -0.137 3.824 3.960 0.002 0.000 0.686 38 G HA3 -0.137 3.824 3.960 0.002 0.000 0.686 38 G C 0.150 175.051 174.900 0.001 0.000 1.315 38 G CA -0.211 44.884 45.100 -0.009 0.000 0.832 38 G HN 0.800 nan 8.290 nan 0.000 0.573 39 S N -1.435 114.268 115.700 0.005 0.000 3.635 39 S HA 0.145 4.616 4.470 0.002 0.000 0.328 39 S C 2.745 177.356 174.600 0.018 0.000 1.135 39 S CA 1.974 60.179 58.200 0.009 0.000 0.942 39 S CB -1.322 61.881 63.200 0.005 0.000 0.930 39 S HN 3.091 nan 8.310 nan 0.000 0.512 40 G N 0.058 108.875 108.800 0.027 0.000 2.175 40 G HA2 -0.330 3.631 3.960 0.002 0.000 0.265 40 G HA3 -0.330 3.631 3.960 0.002 0.000 0.265 40 G C -0.122 174.810 174.900 0.053 0.000 0.979 40 G CA 0.683 45.811 45.100 0.046 0.000 0.663 40 G HN 0.820 nan 8.290 nan 0.000 0.533 41 R N -0.360 120.161 120.500 0.035 0.000 2.234 41 R HA 0.573 4.914 4.340 0.002 0.000 0.324 41 R C -0.664 175.657 176.300 0.036 0.000 1.054 41 R CA -0.349 55.770 56.100 0.032 0.000 0.912 41 R CB 2.046 32.354 30.300 0.013 0.000 1.030 41 R HN 0.125 nan 8.270 nan 0.000 0.455 42 V N 2.923 122.875 119.914 0.063 0.000 2.760 42 V HA 0.376 4.497 4.120 0.002 0.000 0.309 42 V C -0.823 175.323 176.094 0.087 0.000 1.077 42 V CA -0.398 61.953 62.300 0.084 0.000 0.910 42 V CB 2.756 34.715 31.823 0.226 0.000 1.008 42 V HN 0.782 nan 8.190 nan 0.000 0.424 43 T N 5.075 119.667 114.554 0.063 0.000 2.841 43 T HA 0.642 4.994 4.350 0.002 0.000 0.283 43 T C -0.559 174.219 174.700 0.131 0.000 1.000 43 T CA -0.457 61.686 62.100 0.072 0.000 0.977 43 T CB 1.616 70.504 68.868 0.033 0.000 0.979 43 T HN 0.770 nan 8.240 nan 0.000 0.446 44 V N 1.171 121.155 119.914 0.117 0.000 2.630 44 V HA 0.783 4.904 4.120 0.002 0.000 0.305 44 V C -0.595 175.541 176.094 0.069 0.000 1.046 44 V CA -1.019 61.352 62.300 0.118 0.000 0.934 44 V CB 1.151 33.021 31.823 0.077 0.000 1.003 44 V HN 0.841 nan 8.190 nan 0.000 0.451 45 I N 4.104 124.713 120.570 0.066 0.000 2.498 45 I HA 0.694 4.865 4.170 0.002 0.000 0.290 45 I C -0.337 175.800 176.117 0.033 0.000 1.032 45 I CA -0.986 60.341 61.300 0.045 0.000 1.073 45 I CB 2.143 40.170 38.000 0.044 0.000 1.251 45 I HN 0.746 nan 8.210 nan 0.000 0.426 46 V N 3.212 123.138 119.914 0.020 0.000 2.864 46 V HA 0.751 4.872 4.120 0.002 0.000 0.314 46 V C -0.645 175.454 176.094 0.007 0.000 1.073 46 V CA -0.692 61.615 62.300 0.012 0.000 0.956 46 V CB 2.097 33.922 31.823 0.005 0.000 1.023 46 V HN 0.655 nan 8.190 nan 0.000 0.435 47 R N 1.709 122.213 120.500 0.006 0.000 2.740 47 R HA 0.953 5.295 4.340 0.002 0.000 0.282 47 R C 0.137 176.436 176.300 -0.002 0.000 0.969 47 R CA 0.039 56.140 56.100 0.002 0.000 0.918 47 R CB 1.617 31.921 30.300 0.006 0.000 1.175 47 R HN 1.508 nan 8.270 nan 0.000 0.464 48 G N 0.740 109.537 108.800 -0.005 0.000 2.323 48 G HA2 0.072 4.033 3.960 0.002 0.000 0.291 48 G HA3 0.072 4.033 3.960 0.002 0.000 0.291 48 G C -1.656 173.238 174.900 -0.009 0.000 1.278 48 G CA -0.826 44.270 45.100 -0.006 0.000 0.860 48 G HN 0.347 nan 8.290 nan 0.000 0.504 49 D N -0.194 120.201 120.400 -0.009 0.000 2.399 49 D HA 0.259 4.900 4.640 0.002 0.000 0.241 49 D C 1.598 177.889 176.300 -0.015 0.000 1.133 49 D CA 0.034 54.028 54.000 -0.011 0.000 0.890 49 D CB 1.964 42.758 40.800 -0.009 0.000 1.201 49 D HN 0.311 nan 8.370 nan 0.000 0.432 50 V N 2.645 122.549 119.914 -0.017 0.000 2.332 50 V HA -0.265 3.856 4.120 0.002 0.000 0.248 50 V C 2.024 178.104 176.094 -0.022 0.000 1.055 50 V CA 2.726 65.012 62.300 -0.023 0.000 1.038 50 V CB -0.357 31.452 31.823 -0.024 0.000 0.651 50 V HN 0.697 nan 8.190 nan 0.000 0.450 51 S N -0.968 114.722 115.700 -0.017 0.000 2.402 51 S HA -0.140 4.332 4.470 0.002 0.000 0.229 51 S C 1.796 176.387 174.600 -0.014 0.000 1.021 51 S CA 1.134 59.325 58.200 -0.015 0.000 0.974 51 S CB -0.425 62.768 63.200 -0.011 0.000 0.800 51 S HN 0.698 nan 8.310 nan 0.000 0.484 52 E N 1.422 121.615 120.200 -0.013 0.000 2.072 52 E HA -0.001 4.350 4.350 0.002 0.000 0.190 52 E C 2.391 178.982 176.600 -0.014 0.000 0.982 52 E CA 0.962 57.355 56.400 -0.012 0.000 0.803 52 E CB -0.722 28.972 29.700 -0.010 0.000 0.755 52 E HN 0.452 nan 8.360 nan 0.000 0.453 53 V N 1.776 121.680 119.914 -0.017 0.000 2.407 53 V HA -0.282 3.839 4.120 0.002 0.000 0.248 53 V C 2.440 178.519 176.094 -0.024 0.000 1.055 53 V CA 1.795 64.082 62.300 -0.021 0.000 1.049 53 V CB -0.556 31.251 31.823 -0.027 0.000 0.662 53 V HN 0.250 nan 8.190 nan 0.000 0.455 54 Q N -0.205 119.580 119.800 -0.025 0.000 2.096 54 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 54 Q C 2.418 178.408 176.000 -0.017 0.000 0.982 54 Q CA 1.928 57.716 55.803 -0.024 0.000 0.850 54 Q CB -0.431 28.293 28.738 -0.023 0.000 0.901 54 Q HN 0.685 nan 8.270 nan 0.000 0.422 55 A N 0.038 122.850 122.820 -0.014 0.000 1.930 55 A HA -0.152 4.169 4.320 0.002 0.000 0.217 55 A C 2.225 179.802 177.584 -0.011 0.000 1.175 55 A CA 1.584 53.614 52.037 -0.012 0.000 0.627 55 A CB -0.403 18.591 19.000 -0.010 0.000 0.815 55 A HN 0.224 nan 8.150 nan 0.000 0.443 56 S N -0.533 115.160 115.700 -0.012 0.000 2.345 56 S HA -0.104 4.368 4.470 0.002 0.000 0.220 56 S C 1.927 176.521 174.600 -0.011 0.000 1.031 56 S CA 1.352 59.545 58.200 -0.011 0.000 0.996 56 S CB -0.409 62.785 63.200 -0.011 0.000 0.882 56 S HN 0.327 nan 8.310 nan 0.000 0.445 57 V N 1.344 121.251 119.914 -0.012 0.000 2.332 57 V HA -0.166 3.955 4.120 0.002 0.000 0.248 57 V C 2.561 178.651 176.094 -0.008 0.000 1.055 57 V CA 1.959 64.253 62.300 -0.009 0.000 1.038 57 V CB -0.842 30.974 31.823 -0.013 0.000 0.651 57 V HN 0.521 nan 8.190 nan 0.000 0.450 58 S N -0.184 115.511 115.700 -0.009 0.000 2.359 58 S HA -0.226 4.246 4.470 0.002 0.000 0.224 58 S C 2.106 176.702 174.600 -0.007 0.000 1.035 58 S CA 1.831 60.027 58.200 -0.007 0.000 1.018 58 S CB -0.337 62.858 63.200 -0.008 0.000 0.876 58 S HN 0.637 nan 8.310 nan 0.000 0.448 59 A N 0.524 123.339 122.820 -0.009 0.000 1.968 59 A HA 0.220 4.541 4.320 0.002 0.000 0.217 59 A C 2.308 179.885 177.584 -0.012 0.000 1.169 59 A CA 1.563 53.594 52.037 -0.010 0.000 0.638 59 A CB -1.440 17.553 19.000 -0.011 0.000 0.812 59 A HN 0.620 nan 8.150 nan 0.000 0.446 60 G N 0.215 109.008 108.800 -0.012 0.000 2.418 60 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 60 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 60 G C 1.513 176.406 174.900 -0.012 0.000 1.158 60 G CA 1.149 46.241 45.100 -0.014 0.000 0.771 60 G HN 0.467 nan 8.290 nan 0.000 0.545 61 I N 1.295 121.861 120.570 -0.006 0.000 2.202 61 I HA -0.144 4.027 4.170 0.002 0.000 0.242 61 I C 2.889 179.003 176.117 -0.005 0.000 1.091 61 I CA 1.748 63.046 61.300 -0.003 0.000 1.368 61 I CB -0.235 37.766 38.000 0.001 0.000 1.058 61 I HN 0.466 nan 8.210 nan 0.000 0.410 62 E N 1.524 121.721 120.200 -0.006 0.000 2.285 62 E HA -0.086 4.265 4.350 0.002 0.000 0.194 62 E C 2.035 178.630 176.600 -0.009 0.000 0.997 62 E CA 0.949 57.345 56.400 -0.006 0.000 0.845 62 E CB -0.111 29.586 29.700 -0.005 0.000 0.782 62 E HN 0.425 nan 8.360 nan 0.000 0.491 63 A N 1.693 124.506 122.820 -0.012 0.000 1.898 63 A HA 0.212 4.533 4.320 0.002 0.000 0.214 63 A C 2.495 180.068 177.584 -0.019 0.000 1.183 63 A CA 1.194 53.221 52.037 -0.016 0.000 0.622 63 A CB -0.676 18.312 19.000 -0.021 0.000 0.824 63 A HN 0.380 nan 8.150 nan 0.000 0.444 64 A N 0.457 123.266 122.820 -0.019 0.000 1.933 64 A HA -0.180 4.142 4.320 0.002 0.000 0.218 64 A C 1.852 179.429 177.584 -0.013 0.000 1.175 64 A CA 1.663 53.687 52.037 -0.021 0.000 0.628 64 A CB -0.642 18.347 19.000 -0.019 0.000 0.814 64 A HN 0.524 nan 8.150 nan 0.000 0.444 65 N N -0.113 118.583 118.700 -0.008 0.000 2.205 65 N HA -0.121 4.620 4.740 0.002 0.000 0.186 65 N C 1.546 177.053 175.510 -0.005 0.000 1.015 65 N CA 1.066 54.114 53.050 -0.004 0.000 0.862 65 N CB -0.305 38.180 38.487 -0.002 0.000 0.986 65 N HN 0.522 nan 8.380 nan 0.000 0.429 66 R N 0.278 120.774 120.500 -0.007 0.000 2.317 66 R HA 0.169 4.511 4.340 0.002 0.000 0.208 66 R C 0.011 176.306 176.300 -0.008 0.000 0.914 66 R CA -0.124 55.972 56.100 -0.007 0.000 1.060 66 R CB 0.446 30.742 30.300 -0.008 0.000 1.015 66 R HN -0.050 nan 8.270 nan 0.000 0.498 67 V N 3.000 122.907 119.914 -0.011 0.000 2.655 67 V HA -0.061 4.061 4.120 0.002 0.000 0.300 67 V C 0.405 176.496 176.094 -0.004 0.000 1.044 67 V CA -0.197 62.096 62.300 -0.011 0.000 1.095 67 V CB 0.605 32.417 31.823 -0.018 0.000 0.952 67 V HN 0.241 nan 8.190 nan 0.000 0.485 68 N N 4.004 122.703 118.700 -0.002 0.000 2.427 68 N HA 0.186 4.927 4.740 0.002 0.000 0.269 68 N C 1.130 176.644 175.510 0.007 0.000 1.235 68 N CA 1.129 54.181 53.050 0.003 0.000 0.934 68 N CB 0.813 39.302 38.487 0.004 0.000 1.121 68 N HN 1.108 nan 8.380 nan 0.000 0.480 69 G N 1.270 110.075 108.800 0.008 0.000 2.147 69 G HA2 -0.209 3.752 3.960 0.002 0.000 0.244 69 G HA3 -0.209 3.752 3.960 0.002 0.000 0.244 69 G C 0.509 175.416 174.900 0.012 0.000 1.005 69 G CA 0.055 45.162 45.100 0.012 0.000 0.713 69 G HN 0.814 nan 8.290 nan 0.000 0.515 70 G N -0.567 108.237 108.800 0.007 0.000 2.395 70 G HA2 0.561 4.522 3.960 0.002 0.000 0.283 70 G HA3 0.561 4.522 3.960 0.002 0.000 0.283 70 G C -0.332 174.572 174.900 0.007 0.000 1.178 70 G CA 0.285 45.388 45.100 0.004 0.000 0.837 70 G HN 0.535 nan 8.290 nan 0.000 0.518 71 E N 1.854 122.060 120.200 0.010 0.000 2.283 71 E HA 0.348 4.699 4.350 0.002 0.000 0.258 71 E C -0.978 175.629 176.600 0.012 0.000 0.893 71 E CA -0.619 55.788 56.400 0.011 0.000 0.798 71 E CB 1.905 31.614 29.700 0.014 0.000 1.242 71 E HN 0.260 nan 8.360 nan 0.000 0.414 72 V N 6.532 126.452 119.914 0.009 0.000 2.488 72 V HA 0.086 4.207 4.120 0.002 0.000 0.277 72 V C 1.145 177.247 176.094 0.013 0.000 1.046 72 V CA 0.195 62.501 62.300 0.011 0.000 0.986 72 V CB 1.026 32.854 31.823 0.009 0.000 0.989 72 V HN 0.834 nan 8.190 nan 0.000 0.475 73 L N 3.510 124.742 121.223 0.015 0.000 2.269 73 L HA 0.230 4.571 4.340 0.002 0.000 0.200 73 L C 0.863 177.741 176.870 0.013 0.000 1.069 73 L CA 0.727 55.575 54.840 0.013 0.000 0.804 73 L CB 0.357 42.425 42.059 0.014 0.000 0.987 73 L HN 0.815 nan 8.230 nan 0.000 0.468 74 S N -0.990 114.720 115.700 0.017 0.000 2.537 74 S HA 0.607 5.078 4.470 0.002 0.000 0.270 74 S C -0.574 174.048 174.600 0.037 0.000 1.142 74 S CA -0.533 57.680 58.200 0.021 0.000 0.870 74 S CB 2.022 65.228 63.200 0.009 0.000 1.112 74 S HN 0.157 nan 8.310 nan 0.000 0.466 75 T N -0.625 113.962 114.554 0.054 0.000 2.903 75 T HA 0.825 5.176 4.350 0.002 0.000 0.299 75 T C -1.165 173.624 174.700 0.149 0.000 1.093 75 T CA -0.504 61.641 62.100 0.074 0.000 1.002 75 T CB 1.649 70.545 68.868 0.047 0.000 1.127 75 T HN 1.189 nan 8.240 nan 0.000 0.488 76 H N -0.141 118.930 119.070 0.002 0.000 3.094 76 H HA 0.640 5.198 4.556 0.003 0.000 0.335 76 H C -1.971 173.358 175.328 0.002 0.000 1.254 76 H CA -0.753 55.296 56.048 0.001 0.000 1.240 76 H CB 1.260 31.022 29.762 0.000 0.000 1.936 76 H HN 0.857 nan 8.280 nan 0.000 0.536 77 I N 5.091 125.274 120.570 -0.645 0.000 2.498 77 I HA 0.396 4.567 4.170 0.002 0.000 0.290 77 I C -0.581 175.208 176.117 -0.547 0.000 1.032 77 I CA -0.618 60.425 61.300 -0.428 0.000 1.073 77 I CB 1.909 39.780 38.000 -0.215 0.000 1.251 77 I HN 0.382 nan 8.210 nan 0.000 0.426 78 I N 4.323 124.735 120.570 -0.263 0.000 2.433 78 I HA 0.430 4.601 4.170 0.002 0.000 0.292 78 I C 0.926 177.002 176.117 -0.068 0.000 1.001 78 I CA -0.245 60.979 61.300 -0.126 0.000 1.119 78 I CB 2.184 40.175 38.000 -0.015 0.000 1.289 78 I HN 0.737 nan 8.210 nan 0.000 0.438 79 A N 5.923 128.716 122.820 -0.046 0.000 1.903 79 A HA 0.200 4.521 4.320 0.002 0.000 0.213 79 A C 1.239 178.815 177.584 -0.014 0.000 1.185 79 A CA 0.875 52.894 52.037 -0.031 0.000 0.628 79 A CB 0.165 19.151 19.000 -0.025 0.000 0.830 79 A HN 0.694 nan 8.150 nan 0.000 0.446 80 R N 0.466 120.965 120.500 -0.002 0.000 2.639 80 R HA 0.251 4.592 4.340 0.002 0.000 0.273 80 R C -2.910 173.403 176.300 0.021 0.000 1.732 80 R CA -1.373 54.730 56.100 0.005 0.000 1.586 80 R CB 1.096 31.400 30.300 0.007 0.000 1.263 80 R HN 0.332 nan 8.270 nan 0.000 0.615 81 P HA -0.030 nan 4.420 nan 0.000 0.271 81 P C -0.490 176.844 177.300 0.057 0.000 1.218 81 P CA -0.068 63.060 63.100 0.046 0.000 0.780 81 P CB 0.716 32.436 31.700 0.033 0.000 0.901 82 H N 2.103 121.172 119.070 -0.002 0.000 2.848 82 H HA -0.025 4.532 4.556 0.002 0.000 0.341 82 H C 0.900 176.226 175.328 -0.003 0.000 1.060 82 H CA 0.134 56.182 56.048 -0.000 0.000 1.444 82 H CB 1.032 30.791 29.762 -0.005 0.000 1.446 82 H HN 0.385 nan 8.280 nan 0.000 0.583 83 E N 2.787 122.841 120.200 -0.244 0.000 2.333 83 E HA -0.197 4.154 4.350 0.002 0.000 0.198 83 E C 1.575 178.212 176.600 0.062 0.000 1.007 83 E CA 0.963 57.324 56.400 -0.064 0.000 0.845 83 E CB -0.351 29.308 29.700 -0.069 0.000 0.766 83 E HN 0.690 nan 8.360 nan 0.000 0.507 84 N N 0.089 118.895 118.700 0.178 0.000 2.149 84 N HA -0.172 4.569 4.740 0.002 0.000 0.188 84 N C 1.224 176.509 175.510 -0.374 0.000 1.019 84 N CA 0.650 53.691 53.050 -0.015 0.000 0.857 84 N CB -0.011 38.575 38.487 0.165 0.000 0.997 84 N HN 0.074 nan 8.380 nan 0.000 0.426 85 L N 1.535 122.679 121.223 -0.131 0.000 2.083 85 L HA -0.126 4.215 4.340 0.002 0.000 0.209 85 L C 2.082 178.861 176.870 -0.152 0.000 1.083 85 L CA 1.510 56.264 54.840 -0.143 0.000 0.752 85 L CB -0.541 41.495 42.059 -0.039 0.000 0.899 85 L HN 0.211 nan 8.230 nan 0.000 0.433 86 E N -1.263 118.887 120.200 -0.083 0.000 2.153 86 E HA -0.243 4.108 4.350 0.002 0.000 0.194 86 E C 1.673 178.298 176.600 0.041 0.000 0.988 86 E CA 1.557 57.956 56.400 -0.002 0.000 0.811 86 E CB -0.166 29.564 29.700 0.049 0.000 0.746 86 E HN 0.756 nan 8.360 nan 0.000 0.466 87 Y N -2.557 117.757 120.300 0.023 0.000 2.457 87 Y HA 0.270 4.822 4.550 0.003 0.000 0.263 87 Y C 1.424 177.336 175.900 0.019 0.000 1.164 87 Y CA -0.123 57.989 58.100 0.019 0.000 1.274 87 Y CB 0.106 38.577 38.460 0.018 0.000 1.097 87 Y HN -0.211 nan 8.280 nan 0.000 0.523 88 V N 0.267 120.051 119.914 -0.217 0.000 2.908 88 V HA 0.176 4.298 4.120 0.002 0.000 0.240 88 V C 0.521 176.579 176.094 -0.061 0.000 1.117 88 V CA 0.071 62.293 62.300 -0.130 0.000 1.133 88 V CB 0.301 31.990 31.823 -0.223 0.000 0.857 88 V HN 0.168 nan 8.190 nan 0.000 0.478 89 L N 2.428 123.610 121.223 -0.068 0.000 2.325 89 L HA 0.433 4.775 4.340 0.002 0.000 0.278 89 L C -2.254 174.610 176.870 -0.011 0.000 1.023 89 L CA -1.635 53.185 54.840 -0.034 0.000 0.811 89 L CB 1.575 43.612 42.059 -0.036 0.000 1.249 89 L HN 0.065 nan 8.230 nan 0.000 0.431 90 P HA 0.093 nan 4.420 nan 0.000 0.237 90 P C 0.373 177.682 177.300 0.016 0.000 1.788 90 P CA 0.178 63.284 63.100 0.010 0.000 1.061 90 P CB -0.363 31.339 31.700 0.004 0.000 1.967 91 I N -0.964 119.616 120.570 0.017 0.000 4.025 91 I HA 0.411 4.583 4.170 0.002 0.000 0.336 91 I C 0.212 176.344 176.117 0.026 0.000 1.390 91 I CA -0.264 61.049 61.300 0.022 0.000 1.099 91 I CB 0.304 38.314 38.000 0.017 0.000 1.049 91 I HN 0.052 nan 8.210 nan 0.000 0.394 92 L N 0.000 121.241 121.223 0.030 0.000 2.949 92 L HA 0.000 4.341 4.340 0.002 0.000 0.249 92 L CA 0.000 54.859 54.840 0.032 0.000 0.813 92 L CB 0.000 42.078 42.059 0.031 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502