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 2exv_1_C DATA FIRST_RESID 2 DATA SEQUENCE DPEVLAKNKG CVACHAIDTK MVGPAYKDVA AKFAGQAGAE AELAQRIKNG DATA SEQUENCE SQGVWGPIPM PPNAVSDDEA QTLAKWVLSQ K 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.128 176.300 -0.287 0.000 2.045 2 D CA 0.000 53.893 54.000 -0.178 0.000 0.868 2 D CB 0.000 40.714 40.800 -0.143 0.000 0.688 3 P HA -0.088 nan 4.420 nan 0.000 0.218 3 P C 1.144 177.842 177.300 -1.004 0.000 1.149 3 P CA 0.777 63.473 63.100 -0.674 0.000 0.817 3 P CB 0.687 31.899 31.700 -0.814 0.000 0.785 4 E N -0.147 119.498 120.200 -0.924 0.000 2.072 4 E HA -0.080 4.267 4.350 -0.004 0.000 0.191 4 E C 2.130 178.504 176.600 -0.376 0.000 0.985 4 E CA 1.031 57.006 56.400 -0.709 0.000 0.801 4 E CB -0.456 29.045 29.700 -0.332 0.000 0.750 4 E HN 0.107 nan 8.360 nan 0.000 0.452 5 V N 1.928 121.675 119.914 -0.278 0.000 2.358 5 V HA -0.214 3.903 4.120 -0.004 0.000 0.246 5 V C 2.482 178.481 176.094 -0.158 0.000 1.047 5 V CA 1.081 63.281 62.300 -0.167 0.000 1.035 5 V CB -0.418 31.329 31.823 -0.127 0.000 0.658 5 V HN 0.269 nan 8.190 nan 0.000 0.452 6 L N 0.103 121.202 121.223 -0.206 0.000 2.012 6 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 6 L C 2.622 179.413 176.870 -0.132 0.000 1.073 6 L CA 1.998 56.742 54.840 -0.160 0.000 0.748 6 L CB -0.570 41.377 42.059 -0.186 0.000 0.891 6 L HN 0.398 nan 8.230 nan 0.000 0.431 7 A N -0.644 122.059 122.820 -0.196 0.000 1.972 7 A HA -0.236 4.082 4.320 -0.004 0.000 0.219 7 A C 2.368 179.954 177.584 0.003 0.000 1.169 7 A CA 1.659 53.657 52.037 -0.064 0.000 0.635 7 A CB -0.416 18.556 19.000 -0.046 0.000 0.810 7 A HN 0.303 nan 8.150 nan 0.000 0.446 8 K N 0.210 120.587 120.400 -0.038 0.000 2.007 8 K HA -0.102 4.216 4.320 -0.004 0.000 0.206 8 K C 1.582 178.177 176.600 -0.008 0.000 1.047 8 K CA 1.796 58.078 56.287 -0.007 0.000 0.937 8 K CB -0.457 32.030 32.500 -0.022 0.000 0.718 8 K HN 0.626 nan 8.250 nan 0.000 0.438 9 N N 0.207 118.890 118.700 -0.029 0.000 2.309 9 N HA -0.074 4.664 4.740 -0.004 0.000 0.182 9 N C 1.057 176.562 175.510 -0.009 0.000 1.018 9 N CA 0.612 53.649 53.050 -0.021 0.000 0.876 9 N CB 0.178 38.645 38.487 -0.033 0.000 0.972 9 N HN 0.025 nan 8.380 nan 0.000 0.434 10 K N -0.155 120.242 120.400 -0.006 0.000 2.404 10 K HA 0.178 4.496 4.320 -0.004 0.000 0.194 10 K C 0.962 177.580 176.600 0.031 0.000 1.023 10 K CA 0.184 56.477 56.287 0.009 0.000 1.094 10 K CB 0.497 33.000 32.500 0.006 0.000 0.841 10 K HN 0.256 nan 8.250 nan 0.000 0.523 11 G N 0.769 109.591 108.800 0.036 0.000 2.157 11 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.248 11 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.248 11 G C 1.217 176.167 174.900 0.083 0.000 0.979 11 G CA 0.379 45.507 45.100 0.048 0.000 0.650 11 G HN 0.308 nan 8.290 nan 0.000 0.529 12 C N 0.380 119.753 119.300 0.122 0.000 2.425 12 C HA 0.043 4.501 4.460 -0.004 0.000 0.277 12 C C 3.010 178.132 174.990 0.220 0.000 1.280 12 C CA 1.480 60.630 59.018 0.220 0.000 1.744 12 C CB -1.433 26.479 27.740 0.286 0.000 1.989 12 C HN 1.148 nan 8.230 nan 0.000 0.491 13 V N 0.750 120.761 119.914 0.161 0.000 2.867 13 V HA -0.065 4.053 4.120 -0.004 0.000 0.260 13 V C 2.401 178.528 176.094 0.055 0.000 1.099 13 V CA 1.977 64.349 62.300 0.119 0.000 1.122 13 V CB -1.439 30.442 31.823 0.096 0.000 0.708 13 V HN 0.441 nan 8.190 nan 0.000 0.490 14 A N -0.978 121.868 122.820 0.043 0.000 1.969 14 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 14 A C 2.121 179.683 177.584 -0.037 0.000 1.169 14 A CA 2.068 54.108 52.037 0.005 0.000 0.635 14 A CB -0.774 18.230 19.000 0.008 0.000 0.810 14 A HN 0.695 nan 8.150 nan 0.000 0.445 15 C N -2.028 117.237 119.300 -0.057 0.000 3.580 15 C HA 0.367 4.824 4.460 -0.004 0.000 0.337 15 C C 0.307 175.070 174.990 -0.380 0.000 1.412 15 C CA -0.568 58.328 59.018 -0.203 0.000 1.797 15 C CB -0.585 27.003 27.740 -0.253 0.000 2.470 15 C HN 0.542 nan 8.230 nan 0.000 0.691 16 H N 0.337 119.305 119.070 -0.169 0.000 2.679 16 H HA 0.638 5.193 4.556 -0.002 0.000 0.360 16 H C -0.498 174.607 175.328 -0.371 0.000 1.105 16 H CA 0.200 56.015 56.048 -0.389 0.000 1.196 16 H CB 1.877 31.263 29.762 -0.627 0.000 1.636 16 H HN 0.297 nan 8.280 nan 0.000 0.531 17 A N 2.576 125.223 122.820 -0.288 0.000 2.354 17 A HA 0.431 4.749 4.320 -0.004 0.000 0.321 17 A C 1.036 178.441 177.584 -0.299 0.000 1.125 17 A CA -0.660 51.261 52.037 -0.193 0.000 0.799 17 A CB 0.853 19.789 19.000 -0.107 0.000 1.293 17 A HN 0.738 nan 8.150 nan 0.000 0.452 18 I N -0.147 120.381 120.570 -0.070 0.000 2.179 18 I HA -0.170 3.998 4.170 -0.004 0.000 0.242 18 I C 1.094 177.176 176.117 -0.058 0.000 1.088 18 I CA 1.547 62.848 61.300 0.001 0.000 1.357 18 I CB 0.034 38.079 38.000 0.076 0.000 1.051 18 I HN 0.642 nan 8.210 nan 0.000 0.409 19 D N -0.822 119.548 120.400 -0.050 0.000 2.380 19 D HA 0.076 4.714 4.640 -0.004 0.000 0.212 19 D C 0.444 176.711 176.300 -0.056 0.000 1.021 19 D CA 0.654 54.630 54.000 -0.040 0.000 0.884 19 D CB 0.331 41.121 40.800 -0.017 0.000 1.001 19 D HN 0.193 nan 8.370 nan 0.000 0.506 20 T N 0.420 114.928 114.554 -0.077 0.000 2.856 20 T HA 0.237 4.585 4.350 -0.004 0.000 0.283 20 T C 0.016 174.649 174.700 -0.113 0.000 1.008 20 T CA -0.786 61.268 62.100 -0.076 0.000 0.997 20 T CB 2.662 71.495 68.868 -0.058 0.000 0.992 20 T HN -0.252 nan 8.240 nan 0.000 0.454 21 K N 3.521 123.861 120.400 -0.100 0.000 2.378 21 K HA 0.252 4.570 4.320 -0.004 0.000 0.288 21 K C -0.021 176.506 176.600 -0.122 0.000 1.057 21 K CA 0.131 56.343 56.287 -0.124 0.000 0.971 21 K CB 0.304 32.752 32.500 -0.088 0.000 0.975 21 K HN 0.609 nan 8.250 nan 0.000 0.475 22 M N 2.113 121.612 119.600 -0.168 0.000 2.318 22 M HA 0.067 4.545 4.480 -0.004 0.000 0.214 22 M C 1.769 177.964 176.300 -0.176 0.000 0.737 22 M CA -0.482 54.724 55.300 -0.158 0.000 1.877 22 M CB -0.216 32.279 32.600 -0.174 0.000 1.115 22 M HN 0.221 nan 8.290 nan 0.000 0.908 23 V N 0.275 120.063 119.914 -0.210 0.000 2.270 23 V HA -0.045 4.072 4.120 -0.004 0.000 0.245 23 V C 1.164 177.099 176.094 -0.265 0.000 1.043 23 V CA 1.642 63.823 62.300 -0.199 0.000 1.014 23 V CB -1.130 30.581 31.823 -0.186 0.000 0.645 23 V HN 0.751 nan 8.190 nan 0.000 0.447 24 G N 0.226 108.735 108.800 -0.486 0.000 2.488 24 G HA2 0.531 4.489 3.960 -0.004 0.000 0.318 24 G HA3 0.531 4.489 3.960 -0.004 0.000 0.318 24 G C -2.777 171.847 174.900 -0.459 0.000 1.188 24 G CA -1.222 43.528 45.100 -0.583 0.000 0.944 24 G HN 0.217 nan 8.290 nan 0.000 0.495 25 P HA 0.240 nan 4.420 nan 0.000 0.269 25 P C 0.116 177.213 177.300 -0.338 0.000 1.209 25 P CA -0.019 62.756 63.100 -0.542 0.000 0.776 25 P CB 0.759 31.645 31.700 -1.357 0.000 0.876 26 A N 2.891 125.537 122.820 -0.289 0.000 2.540 26 A HA -0.008 4.310 4.320 -0.004 0.000 0.239 26 A C 1.025 178.483 177.584 -0.210 0.000 1.061 26 A CA 0.068 51.956 52.037 -0.248 0.000 0.758 26 A CB -0.773 18.137 19.000 -0.150 0.000 0.991 26 A HN 0.616 nan 8.150 nan 0.000 0.502 27 Y N 1.528 121.726 120.300 -0.170 0.000 2.274 27 Y HA -0.291 4.258 4.550 -0.001 0.000 0.290 27 Y C 2.414 178.197 175.900 -0.195 0.000 1.145 27 Y CA 1.596 59.542 58.100 -0.256 0.000 1.203 27 Y CB -0.117 38.102 38.460 -0.402 0.000 0.984 27 Y HN 0.877 nan 8.280 nan 0.000 0.533 28 K N 0.076 120.473 120.400 -0.005 0.000 2.097 28 K HA -0.174 4.144 4.320 -0.004 0.000 0.206 28 K C 1.089 177.711 176.600 0.037 0.000 1.049 28 K CA 1.942 58.226 56.287 -0.006 0.000 0.933 28 K CB -0.234 32.258 32.500 -0.014 0.000 0.717 28 K HN 0.157 nan 8.250 nan 0.000 0.442 29 D N 1.235 121.655 120.400 0.034 0.000 2.117 29 D HA -0.097 4.541 4.640 -0.004 0.000 0.198 29 D C 2.184 178.654 176.300 0.282 0.000 0.982 29 D CA 1.167 55.242 54.000 0.124 0.000 0.828 29 D CB -0.170 40.672 40.800 0.069 0.000 0.967 29 D HN 0.100 nan 8.370 nan 0.000 0.464 30 V N 1.819 121.837 119.914 0.172 0.000 2.295 30 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 30 V C 2.633 178.931 176.094 0.340 0.000 1.049 30 V CA 1.881 64.392 62.300 0.351 0.000 1.024 30 V CB -0.927 30.945 31.823 0.082 0.000 0.648 30 V HN 0.169 nan 8.190 nan 0.000 0.447 31 A N 0.101 123.009 122.820 0.146 0.000 1.883 31 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 31 A C 2.421 180.099 177.584 0.156 0.000 1.186 31 A CA 2.331 54.431 52.037 0.105 0.000 0.624 31 A CB -0.853 18.148 19.000 0.002 0.000 0.822 31 A HN 0.597 nan 8.150 nan 0.000 0.444 32 A N -0.492 122.418 122.820 0.151 0.000 1.930 32 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 32 A C 2.081 179.753 177.584 0.147 0.000 1.175 32 A CA 2.157 54.270 52.037 0.126 0.000 0.627 32 A CB -0.392 18.670 19.000 0.103 0.000 0.815 32 A HN 0.500 nan 8.150 nan 0.000 0.443 33 K N -1.377 119.171 120.400 0.246 0.000 2.097 33 K HA -0.057 4.261 4.320 -0.004 0.000 0.206 33 K C 0.976 177.590 176.600 0.024 0.000 1.049 33 K CA 1.599 57.983 56.287 0.160 0.000 0.933 33 K CB -0.303 32.389 32.500 0.320 0.000 0.717 33 K HN 0.399 nan 8.250 nan 0.000 0.442 34 F N 0.432 120.428 119.950 0.077 0.000 2.749 34 F HA 0.390 4.915 4.527 -0.004 0.000 0.300 34 F C 0.527 176.343 175.800 0.027 0.000 1.103 34 F CA -0.279 57.750 58.000 0.047 0.000 1.342 34 F CB -0.190 38.850 39.000 0.065 0.000 1.098 34 F HN -0.095 nan 8.300 nan 0.000 0.586 35 A N 0.427 123.344 122.820 0.162 0.000 2.580 35 A HA 0.334 4.651 4.320 -0.004 0.000 0.244 35 A C 1.680 179.297 177.584 0.055 0.000 1.045 35 A CA 0.789 52.882 52.037 0.092 0.000 0.761 35 A CB -0.898 18.139 19.000 0.063 0.000 0.962 35 A HN 0.961 nan 8.150 nan 0.000 0.512 36 G N 1.465 110.295 108.800 0.051 0.000 2.233 36 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.270 36 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.270 36 G C 0.211 175.125 174.900 0.023 0.000 1.011 36 G CA 0.825 45.944 45.100 0.031 0.000 0.762 36 G HN 1.606 nan 8.290 nan 0.000 0.511 37 Q N -0.482 119.338 119.800 0.035 0.000 2.257 37 Q HA 0.766 5.103 4.340 -0.004 0.000 0.255 37 Q C 0.297 176.324 176.000 0.045 0.000 0.920 37 Q CA -0.430 55.382 55.803 0.015 0.000 0.927 37 Q CB 1.786 30.500 28.738 -0.040 0.000 1.229 37 Q HN 1.066 nan 8.270 nan 0.000 0.433 38 A N 2.495 125.331 122.820 0.027 0.000 2.566 38 A HA 0.383 4.700 4.320 -0.004 0.000 0.245 38 A C 1.333 178.948 177.584 0.051 0.000 1.056 38 A CA 0.730 52.787 52.037 0.033 0.000 0.757 38 A CB -0.922 18.089 19.000 0.018 0.000 0.979 38 A HN 1.646 nan 8.150 nan 0.000 0.508 39 G N 0.916 109.749 108.800 0.055 0.000 2.143 39 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.248 39 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.248 39 G C 1.095 176.052 174.900 0.095 0.000 0.991 39 G CA 1.126 46.263 45.100 0.062 0.000 0.689 39 G HN 2.005 nan 8.290 nan 0.000 0.522 40 A N 0.002 122.899 122.820 0.129 0.000 1.883 40 A HA -0.009 4.309 4.320 -0.004 0.000 0.217 40 A C 2.023 179.659 177.584 0.087 0.000 1.186 40 A CA 2.408 54.572 52.037 0.211 0.000 0.624 40 A CB -0.441 18.721 19.000 0.269 0.000 0.822 40 A HN 0.793 nan 8.150 nan 0.000 0.444 41 E N -0.247 119.980 120.200 0.046 0.000 2.058 41 E HA -0.165 4.182 4.350 -0.004 0.000 0.194 41 E C 2.178 178.777 176.600 -0.002 0.000 0.997 41 E CA 1.232 57.633 56.400 0.001 0.000 0.801 41 E CB -0.300 29.404 29.700 0.006 0.000 0.746 41 E HN 0.530 nan 8.360 nan 0.000 0.450 42 A N 0.935 123.767 122.820 0.020 0.000 1.908 42 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 42 A C 2.054 179.652 177.584 0.024 0.000 1.181 42 A CA 1.961 54.010 52.037 0.020 0.000 0.627 42 A CB -0.698 18.318 19.000 0.027 0.000 0.818 42 A HN 0.388 nan 8.150 nan 0.000 0.445 43 E N 0.369 120.597 120.200 0.048 0.000 2.031 43 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 43 E C 1.855 178.462 176.600 0.012 0.000 0.994 43 E CA 1.506 57.947 56.400 0.069 0.000 0.800 43 E CB -0.476 29.324 29.700 0.166 0.000 0.752 43 E HN 0.564 nan 8.360 nan 0.000 0.447 44 L N 0.010 121.188 121.223 -0.074 0.000 2.042 44 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 44 L C 2.569 179.394 176.870 -0.075 0.000 1.076 44 L CA 1.168 55.914 54.840 -0.157 0.000 0.749 44 L CB -0.771 41.121 42.059 -0.278 0.000 0.893 44 L HN 0.273 nan 8.230 nan 0.000 0.432 45 A N -0.656 122.137 122.820 -0.045 0.000 1.883 45 A HA -0.234 4.083 4.320 -0.004 0.000 0.217 45 A C 2.245 179.826 177.584 -0.005 0.000 1.186 45 A CA 1.375 53.399 52.037 -0.023 0.000 0.624 45 A CB -0.422 18.570 19.000 -0.013 0.000 0.822 45 A HN 0.399 nan 8.150 nan 0.000 0.444 46 Q N -0.529 119.275 119.800 0.006 0.000 2.096 46 Q HA -0.158 4.180 4.340 -0.004 0.000 0.204 46 Q C 2.269 178.284 176.000 0.026 0.000 0.982 46 Q CA 1.266 57.080 55.803 0.019 0.000 0.850 46 Q CB -0.393 28.362 28.738 0.029 0.000 0.901 46 Q HN 0.553 nan 8.270 nan 0.000 0.422 47 R N 0.290 120.806 120.500 0.027 0.000 2.075 47 R HA -0.016 4.322 4.340 -0.004 0.000 0.232 47 R C 2.399 178.723 176.300 0.040 0.000 1.126 47 R CA 0.728 56.855 56.100 0.044 0.000 0.963 47 R CB -0.689 29.644 30.300 0.055 0.000 0.858 47 R HN 0.323 nan 8.270 nan 0.000 0.435 48 I N 0.933 121.513 120.570 0.016 0.000 2.208 48 I HA -0.302 3.865 4.170 -0.004 0.000 0.245 48 I C 2.680 178.814 176.117 0.028 0.000 1.097 48 I CA 1.444 62.757 61.300 0.020 0.000 1.363 48 I CB -0.236 37.761 38.000 -0.005 0.000 1.051 48 I HN 0.139 nan 8.210 nan 0.000 0.413 49 K N 0.642 121.054 120.400 0.021 0.000 2.031 49 K HA -0.119 4.199 4.320 -0.004 0.000 0.205 49 K C 1.718 178.335 176.600 0.028 0.000 1.049 49 K CA 1.442 57.742 56.287 0.021 0.000 0.939 49 K CB 0.097 32.606 32.500 0.015 0.000 0.717 49 K HN 0.214 nan 8.250 nan 0.000 0.438 50 N N -0.278 118.441 118.700 0.032 0.000 2.392 50 N HA 0.098 4.836 4.740 -0.004 0.000 0.177 50 N C 0.243 175.778 175.510 0.042 0.000 1.066 50 N CA 0.953 54.024 53.050 0.034 0.000 0.895 50 N CB 1.061 39.568 38.487 0.033 0.000 0.988 50 N HN 0.408 nan 8.380 nan 0.000 0.457 51 G N 0.028 108.858 108.800 0.052 0.000 2.710 51 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.668 51 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.668 51 G C -0.922 174.023 174.900 0.076 0.000 1.320 51 G CA -0.177 44.961 45.100 0.063 0.000 0.860 51 G HN 0.330 nan 8.290 nan 0.000 0.538 52 S N -0.854 114.899 115.700 0.089 0.000 2.542 52 S HA 0.669 5.136 4.470 -0.004 0.000 0.276 52 S C -0.989 173.678 174.600 0.110 0.000 1.148 52 S CA 0.465 58.732 58.200 0.112 0.000 0.886 52 S CB 1.720 65.014 63.200 0.156 0.000 1.109 52 S HN 1.285 nan 8.310 nan 0.000 0.458 53 Q N 2.155 122.016 119.800 0.103 0.000 2.309 53 Q HA 0.544 4.881 4.340 -0.004 0.000 0.273 53 Q C 0.431 176.487 176.000 0.093 0.000 1.040 53 Q CA 0.154 56.014 55.803 0.095 0.000 0.834 53 Q CB 1.419 30.196 28.738 0.066 0.000 1.345 53 Q HN 1.601 nan 8.270 nan 0.000 0.414 54 G N 1.301 110.162 108.800 0.101 0.000 2.176 54 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.253 54 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.253 54 G C 0.441 175.375 174.900 0.058 0.000 0.979 54 G CA 0.479 45.623 45.100 0.072 0.000 0.641 54 G HN 0.507 nan 8.290 nan 0.000 0.530 55 V N -1.385 118.589 119.914 0.099 0.000 2.323 55 V HA 0.018 4.136 4.120 -0.004 0.000 0.244 55 V C 2.193 178.200 176.094 -0.145 0.000 1.041 55 V CA 2.508 64.804 62.300 -0.006 0.000 1.025 55 V CB -0.491 31.386 31.823 0.090 0.000 0.656 55 V HN 0.543 nan 8.190 nan 0.000 0.451 56 W N -0.510 120.832 121.300 0.069 0.000 2.842 56 W HA 0.572 5.231 4.660 -0.003 0.000 0.267 56 W C 1.007 177.547 176.519 0.035 0.000 1.219 56 W CA 0.920 58.300 57.345 0.059 0.000 1.458 56 W CB 0.325 29.829 29.460 0.072 0.000 1.006 56 W HN 0.338 nan 8.180 nan 0.000 0.603 57 G N -1.035 107.913 108.800 0.247 0.000 2.428 57 G HA2 0.208 4.165 3.960 -0.004 0.000 0.304 57 G HA3 0.208 4.165 3.960 -0.004 0.000 0.304 57 G C -2.394 172.568 174.900 0.104 0.000 1.303 57 G CA -0.448 44.739 45.100 0.144 0.000 0.825 57 G HN -0.353 nan 8.290 nan 0.000 0.484 58 P HA 0.171 nan 4.420 nan 0.000 0.231 58 P C 0.702 178.031 177.300 0.048 0.000 1.168 58 P CA 0.308 63.439 63.100 0.051 0.000 0.779 58 P CB 0.299 32.020 31.700 0.036 0.000 0.844 59 I N 3.309 123.907 120.570 0.048 0.000 2.533 59 I HA 0.124 4.292 4.170 -0.004 0.000 0.284 59 I C -1.876 174.267 176.117 0.044 0.000 1.109 59 I CA -2.097 59.222 61.300 0.031 0.000 1.412 59 I CB 0.209 38.214 38.000 0.008 0.000 1.396 59 I HN -0.095 nan 8.210 nan 0.000 0.543 60 P HA 0.169 nan 4.420 nan 0.000 0.279 60 P C -0.801 176.523 177.300 0.040 0.000 1.239 60 P CA -0.656 62.472 63.100 0.047 0.000 0.789 60 P CB 1.044 32.767 31.700 0.038 0.000 0.933 61 M N 4.483 124.121 119.600 0.062 0.000 2.084 61 M HA 0.373 4.851 4.480 -0.004 0.000 0.351 61 M C -2.539 173.796 176.300 0.059 0.000 1.240 61 M CA -2.195 53.143 55.300 0.064 0.000 1.083 61 M CB 1.001 33.664 32.600 0.105 0.000 1.593 61 M HN 0.099 nan 8.290 nan 0.000 0.463 62 P HA 0.237 nan 4.420 nan 0.000 0.270 62 P C -2.623 174.704 177.300 0.045 0.000 1.223 62 P CA -0.700 62.423 63.100 0.040 0.000 0.785 62 P CB -0.405 31.312 31.700 0.030 0.000 0.923 63 P HA -0.040 nan 4.420 nan 0.000 0.263 63 P C -0.476 176.845 177.300 0.035 0.000 1.175 63 P CA 0.859 63.980 63.100 0.036 0.000 0.761 63 P CB 0.166 31.883 31.700 0.028 0.000 0.794 64 N N 1.543 120.264 118.700 0.036 0.000 2.430 64 N HA 0.316 5.054 4.740 -0.004 0.000 0.292 64 N C -0.166 175.358 175.510 0.023 0.000 1.051 64 N CA -0.533 52.537 53.050 0.033 0.000 0.917 64 N CB 1.559 40.071 38.487 0.041 0.000 1.164 64 N HN 0.265 nan 8.380 nan 0.000 0.484 65 A N 1.900 124.731 122.820 0.019 0.000 3.048 65 A HA 0.311 4.629 4.320 -0.004 0.000 0.264 65 A C 0.366 177.954 177.584 0.007 0.000 1.796 65 A CA -0.364 51.680 52.037 0.012 0.000 1.445 65 A CB -1.053 17.953 19.000 0.010 0.000 1.074 65 A HN 0.426 nan 8.150 nan 0.000 0.621 66 V N -0.958 118.960 119.914 0.007 0.000 2.914 66 V HA 0.844 4.962 4.120 -0.004 0.000 0.314 66 V C 0.214 176.308 176.094 -0.000 0.000 1.084 66 V CA -0.335 61.965 62.300 0.001 0.000 0.963 66 V CB 1.336 33.159 31.823 0.000 0.000 1.025 66 V HN 0.684 nan 8.190 nan 0.000 0.432 67 S N 0.814 116.511 115.700 -0.005 0.000 2.645 67 S HA 0.264 4.732 4.470 -0.004 0.000 0.266 67 S C 0.575 175.172 174.600 -0.005 0.000 1.258 67 S CA 0.082 58.279 58.200 -0.005 0.000 0.990 67 S CB 0.947 64.142 63.200 -0.008 0.000 0.967 67 S HN 0.796 nan 8.310 nan 0.000 0.556 68 D N 0.860 121.259 120.400 -0.003 0.000 2.116 68 D HA -0.130 4.508 4.640 -0.004 0.000 0.193 68 D C 1.450 177.747 176.300 -0.006 0.000 0.998 68 D CA 1.556 55.555 54.000 -0.002 0.000 0.836 68 D CB -0.409 40.391 40.800 -0.000 0.000 0.951 68 D HN 0.636 nan 8.370 nan 0.000 0.449 69 D N 0.466 120.861 120.400 -0.008 0.000 2.117 69 D HA -0.118 4.520 4.640 -0.004 0.000 0.197 69 D C 1.902 178.192 176.300 -0.018 0.000 0.987 69 D CA 0.760 54.752 54.000 -0.012 0.000 0.829 69 D CB 0.045 40.837 40.800 -0.013 0.000 0.961 69 D HN 0.402 nan 8.370 nan 0.000 0.460 70 E N 0.932 121.120 120.200 -0.020 0.000 2.077 70 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 70 E C 2.185 178.770 176.600 -0.024 0.000 0.989 70 E CA 0.840 57.224 56.400 -0.027 0.000 0.800 70 E CB -0.048 29.636 29.700 -0.026 0.000 0.746 70 E HN 0.154 nan 8.360 nan 0.000 0.452 71 A N 1.416 124.227 122.820 -0.015 0.000 1.908 71 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 71 A C 2.123 179.696 177.584 -0.017 0.000 1.181 71 A CA 1.321 53.350 52.037 -0.014 0.000 0.627 71 A CB -0.349 18.647 19.000 -0.007 0.000 0.818 71 A HN 0.148 nan 8.150 nan 0.000 0.445 72 Q N -0.884 118.908 119.800 -0.014 0.000 2.119 72 Q HA -0.107 4.230 4.340 -0.004 0.000 0.201 72 Q C 2.156 178.151 176.000 -0.008 0.000 0.972 72 Q CA 1.813 57.610 55.803 -0.011 0.000 0.847 72 Q CB -0.614 28.120 28.738 -0.007 0.000 0.903 72 Q HN 0.674 nan 8.270 nan 0.000 0.433 73 T N 1.835 116.382 114.554 -0.013 0.000 2.746 73 T HA -0.076 4.272 4.350 -0.004 0.000 0.267 73 T C 2.060 176.767 174.700 0.012 0.000 1.039 73 T CA 0.792 62.884 62.100 -0.013 0.000 1.142 73 T CB -0.154 68.688 68.868 -0.044 0.000 0.866 73 T HN 0.149 nan 8.240 nan 0.000 0.444 74 L N 0.579 121.802 121.223 0.001 0.000 2.056 74 L HA -0.034 4.304 4.340 -0.004 0.000 0.207 74 L C 3.029 179.918 176.870 0.031 0.000 1.078 74 L CA 1.138 56.004 54.840 0.043 0.000 0.749 74 L CB -0.629 41.430 42.059 -0.001 0.000 0.901 74 L HN 0.228 nan 8.230 nan 0.000 0.433 75 A N 0.034 122.839 122.820 -0.025 0.000 1.883 75 A HA -0.276 4.042 4.320 -0.004 0.000 0.217 75 A C 2.384 179.935 177.584 -0.055 0.000 1.186 75 A CA 2.060 54.054 52.037 -0.071 0.000 0.624 75 A CB -0.499 18.462 19.000 -0.065 0.000 0.822 75 A HN 0.315 nan 8.150 nan 0.000 0.444 76 K N -1.778 118.621 120.400 -0.002 0.000 2.063 76 K HA -0.230 4.088 4.320 -0.004 0.000 0.208 76 K C 1.862 178.484 176.600 0.037 0.000 1.048 76 K CA 1.798 58.094 56.287 0.015 0.000 0.928 76 K CB -0.323 32.198 32.500 0.035 0.000 0.713 76 K HN 0.677 nan 8.250 nan 0.000 0.442 77 W N 0.934 122.151 121.300 -0.138 0.000 2.381 77 W HA -0.168 4.489 4.660 -0.005 0.000 0.301 77 W C 1.531 177.925 176.519 -0.208 0.000 1.205 77 W CA 1.047 58.299 57.345 -0.155 0.000 1.285 77 W CB -0.497 28.860 29.460 -0.171 0.000 1.133 77 W HN -0.187 nan 8.180 nan 0.000 0.521 78 V N 1.605 121.252 119.914 -0.444 0.000 2.287 78 V HA -0.353 3.765 4.120 -0.004 0.000 0.248 78 V C 2.425 178.287 176.094 -0.387 0.000 1.053 78 V CA 2.202 64.090 62.300 -0.687 0.000 1.027 78 V CB -1.168 30.308 31.823 -0.578 0.000 0.646 78 V HN 0.244 nan 8.190 nan 0.000 0.447 79 L N 0.817 121.907 121.223 -0.221 0.000 2.353 79 L HA -0.114 4.224 4.340 -0.004 0.000 0.220 79 L C 2.359 179.170 176.870 -0.099 0.000 1.133 79 L CA 1.581 56.354 54.840 -0.112 0.000 0.798 79 L CB -0.486 41.541 42.059 -0.054 0.000 0.922 79 L HN 0.577 nan 8.230 nan 0.000 0.445 80 S N -2.321 113.289 115.700 -0.149 0.000 2.548 80 S HA 0.024 4.492 4.470 -0.004 0.000 0.215 80 S C 0.926 175.440 174.600 -0.142 0.000 0.976 80 S CA -0.403 57.735 58.200 -0.104 0.000 0.908 80 S CB 0.013 63.183 63.200 -0.051 0.000 0.781 80 S HN 0.210 nan 8.310 nan 0.000 0.519 81 Q N 2.749 122.405 119.800 -0.239 0.000 2.301 81 Q HA 0.294 4.632 4.340 -0.004 0.000 0.262 81 Q C -0.059 175.883 176.000 -0.098 0.000 1.168 81 Q CA 0.654 56.326 55.803 -0.218 0.000 0.908 81 Q CB 0.371 28.930 28.738 -0.299 0.000 1.348 81 Q HN 0.557 nan 8.270 nan 0.000 0.441 82 K N 0.000 120.363 120.400 -0.062 0.000 0.000 82 K HA 0.000 4.318 4.320 -0.004 0.000 0.000 82 K CA 0.000 56.271 56.287 -0.026 0.000 0.000 82 K CB 0.000 32.492 32.500 -0.014 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000