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 1cor_1_A DATA FIRST_RESID 2 DATA SEQUENCE DGEALFKSKP CAACHSIDAK LVGPAFKEVA AKYAGQDGAA DLLAGHIKNG DATA SEQUENCE SQGVWGPIPM PPNPVTEEEA KILAEWILSQ 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 0.000 176.146 176.300 -0.256 0.000 2.045 2 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 2 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 3 G N 0.718 109.180 108.800 -0.565 0.000 2.437 3 G HA2 -0.117 3.844 3.960 0.001 0.000 0.212 3 G HA3 -0.117 3.844 3.960 0.001 0.000 0.212 3 G C 1.323 175.408 174.900 -1.358 0.000 1.174 3 G CA 0.353 44.893 45.100 -0.933 0.000 0.811 3 G HN 0.074 nan 8.290 nan 0.000 0.537 4 E N 0.817 120.031 120.200 -1.643 0.000 2.097 4 E HA -0.171 4.179 4.350 0.001 0.000 0.196 4 E C 2.884 179.285 176.600 -0.331 0.000 1.000 4 E CA 0.989 56.868 56.400 -0.867 0.000 0.804 4 E CB -0.181 29.282 29.700 -0.396 0.000 0.740 4 E HN 0.350 nan 8.360 nan 0.000 0.454 5 A N 1.771 124.425 122.820 -0.278 0.000 1.834 5 A HA -0.204 4.117 4.320 0.001 0.000 0.216 5 A C 2.314 179.845 177.584 -0.088 0.000 1.203 5 A CA 1.395 53.354 52.037 -0.129 0.000 0.621 5 A CB -0.998 17.934 19.000 -0.113 0.000 0.841 5 A HN 0.161 nan 8.150 nan 0.000 0.446 6 L N -1.904 119.257 121.223 -0.102 0.000 1.997 6 L HA -0.233 4.108 4.340 0.001 0.000 0.216 6 L C 2.596 179.457 176.870 -0.015 0.000 1.074 6 L CA 2.244 57.053 54.840 -0.051 0.000 0.763 6 L CB -0.983 41.052 42.059 -0.039 0.000 0.890 6 L HN 0.531 nan 8.230 nan 0.000 0.434 7 F N 0.999 120.854 119.950 -0.158 0.000 2.236 7 F HA -0.218 4.260 4.527 -0.081 0.000 0.302 7 F C 2.478 178.234 175.800 -0.074 0.000 1.073 7 F CA 1.499 59.457 58.000 -0.071 0.000 1.336 7 F CB -0.141 38.814 39.000 -0.074 0.000 1.040 7 F HN -0.091 nan 8.300 nan 0.000 0.507 8 K N -0.379 120.082 120.400 0.103 0.000 2.076 8 K HA -0.016 4.305 4.320 0.001 0.000 0.204 8 K C 2.372 178.931 176.600 -0.069 0.000 1.051 8 K CA 1.202 57.516 56.287 0.045 0.000 0.949 8 K CB -0.666 31.862 32.500 0.047 0.000 0.726 8 K HN 0.178 nan 8.250 nan 0.000 0.443 9 S N 0.616 116.275 115.700 -0.068 0.000 2.489 9 S HA 0.027 4.498 4.470 0.001 0.000 0.228 9 S C 0.296 174.833 174.600 -0.105 0.000 0.995 9 S CA 0.579 58.736 58.200 -0.072 0.000 0.934 9 S CB 0.247 63.416 63.200 -0.050 0.000 0.771 9 S HN 0.139 nan 8.310 nan 0.000 0.522 10 K N 1.868 122.175 120.400 -0.155 0.000 2.213 10 K HA 0.262 4.582 4.320 0.001 0.000 0.270 10 K C -2.411 174.004 176.600 -0.308 0.000 1.002 10 K CA -2.177 54.002 56.287 -0.180 0.000 0.868 10 K CB 1.152 33.569 32.500 -0.139 0.000 1.093 10 K HN -0.094 nan 8.250 nan 0.000 0.454 11 P HA -0.085 nan 4.420 nan 0.000 0.234 11 P C 0.446 177.561 177.300 -0.308 0.000 1.162 11 P CA 0.513 63.475 63.100 -0.230 0.000 0.759 11 P CB -0.399 31.226 31.700 -0.124 0.000 0.813 12 C N -0.600 118.460 119.300 -0.400 0.000 2.395 12 C HA -0.170 4.291 4.460 0.001 0.000 0.287 12 C C 2.809 177.533 174.990 -0.443 0.000 1.281 12 C CA 1.201 60.018 59.018 -0.336 0.000 1.818 12 C CB -1.928 25.590 27.740 -0.370 0.000 1.990 12 C HN 0.317 nan 8.230 nan 0.000 0.516 13 A N 0.677 123.022 122.820 -0.791 0.000 1.874 13 A HA 0.238 4.559 4.320 0.001 0.000 0.214 13 A C 2.441 179.967 177.584 -0.098 0.000 1.189 13 A CA 1.588 53.471 52.037 -0.256 0.000 0.615 13 A CB -1.068 17.827 19.000 -0.176 0.000 0.830 13 A HN 0.595 nan 8.150 nan 0.000 0.443 14 A N -1.597 121.143 122.820 -0.133 0.000 2.104 14 A HA -0.241 4.079 4.320 0.001 0.000 0.223 14 A C 2.044 179.581 177.584 -0.078 0.000 1.164 14 A CA 2.114 54.102 52.037 -0.081 0.000 0.659 14 A CB -0.874 18.077 19.000 -0.082 0.000 0.808 14 A HN 0.608 nan 8.150 nan 0.000 0.465 15 C N -3.385 115.858 119.300 -0.095 0.000 3.095 15 C HA 0.277 4.737 4.460 0.001 0.000 0.472 15 C C 0.620 175.459 174.990 -0.252 0.000 1.348 15 C CA -0.545 58.378 59.018 -0.157 0.000 2.206 15 C CB -0.279 27.363 27.740 -0.164 0.000 3.088 15 C HN 0.584 nan 8.230 nan 0.000 0.599 16 H N 1.715 120.696 119.070 -0.149 0.000 2.623 16 H HA 0.369 5.163 4.556 0.397 0.000 0.299 16 H C -0.401 174.794 175.328 -0.222 0.000 1.052 16 H CA 0.287 56.194 56.048 -0.235 0.000 1.231 16 H CB 1.119 30.607 29.762 -0.458 0.000 1.389 16 H HN 0.324 nan 8.280 nan 0.000 0.469 17 S N 3.827 119.496 115.700 -0.051 0.000 2.578 17 S HA 0.219 4.689 4.470 0.001 0.000 0.283 17 S C 1.962 176.549 174.600 -0.022 0.000 1.195 17 S CA -0.898 57.292 58.200 -0.016 0.000 1.050 17 S CB 1.353 64.548 63.200 -0.007 0.000 1.012 17 S HN 0.611 nan 8.310 nan 0.000 0.511 18 I N -2.057 118.504 120.570 -0.015 0.000 3.427 18 I HA 0.201 4.372 4.170 0.001 0.000 0.288 18 I C 0.011 176.139 176.117 0.018 0.000 1.249 18 I CA 0.781 62.099 61.300 0.031 0.000 1.421 18 I CB -0.381 37.626 38.000 0.011 0.000 1.086 18 I HN 0.402 nan 8.210 nan 0.000 0.448 19 D N 1.105 121.511 120.400 0.010 0.000 2.469 19 D HA 0.494 5.135 4.640 0.001 0.000 0.213 19 D C 0.534 176.837 176.300 0.005 0.000 1.135 19 D CA 0.194 54.198 54.000 0.007 0.000 0.834 19 D CB 1.186 41.991 40.800 0.009 0.000 1.009 19 D HN 0.455 nan 8.370 nan 0.000 0.507 20 A N -0.036 122.786 122.820 0.002 0.000 2.535 20 A HA 0.741 5.062 4.320 0.001 0.000 0.296 20 A C -1.376 176.199 177.584 -0.016 0.000 1.248 20 A CA -0.701 51.334 52.037 -0.005 0.000 0.686 20 A CB 1.557 20.554 19.000 -0.004 0.000 1.315 20 A HN -0.064 nan 8.150 nan 0.000 0.460 21 K N 0.024 120.410 120.400 -0.024 0.000 2.427 21 K HA 0.718 5.039 4.320 0.001 0.000 0.252 21 K C -0.712 175.855 176.600 -0.056 0.000 0.931 21 K CA -0.514 55.745 56.287 -0.047 0.000 0.793 21 K CB 1.363 33.843 32.500 -0.034 0.000 1.211 21 K HN 0.652 nan 8.250 nan 0.000 0.426 22 L N 1.563 122.731 121.223 -0.092 0.000 3.635 22 L HA 0.295 4.636 4.340 0.001 0.000 0.185 22 L C 1.320 178.127 176.870 -0.104 0.000 1.293 22 L CA -0.513 54.275 54.840 -0.087 0.000 1.200 22 L CB -0.476 41.526 42.059 -0.095 0.000 1.655 22 L HN 0.361 nan 8.230 nan 0.000 0.762 23 V N -0.126 119.695 119.914 -0.156 0.000 2.581 23 V HA 0.222 4.343 4.120 0.001 0.000 0.240 23 V C 1.141 177.112 176.094 -0.205 0.000 1.054 23 V CA 1.075 63.288 62.300 -0.145 0.000 1.076 23 V CB 0.460 32.201 31.823 -0.138 0.000 0.748 23 V HN 0.491 nan 8.190 nan 0.000 0.474 24 G N 0.459 109.005 108.800 -0.425 0.000 2.531 24 G HA2 0.483 4.444 3.960 0.001 0.000 0.313 24 G HA3 0.483 4.444 3.960 0.001 0.000 0.313 24 G C -2.810 171.835 174.900 -0.425 0.000 1.238 24 G CA -1.255 43.527 45.100 -0.530 0.000 0.994 24 G HN 0.189 nan 8.290 nan 0.000 0.493 25 P HA 0.265 nan 4.420 nan 0.000 0.267 25 P C 0.004 177.182 177.300 -0.205 0.000 1.205 25 P CA -0.074 62.683 63.100 -0.571 0.000 0.765 25 P CB 0.720 31.324 31.700 -1.826 0.000 0.828 26 A N 4.037 126.783 122.820 -0.123 0.000 2.548 26 A HA -0.004 4.317 4.320 0.001 0.000 0.247 26 A C 1.097 178.765 177.584 0.140 0.000 1.067 26 A CA -0.142 51.901 52.037 0.011 0.000 0.757 26 A CB -0.796 18.200 19.000 -0.007 0.000 0.996 26 A HN 0.442 nan 8.150 nan 0.000 0.504 27 F N 1.873 121.818 119.950 -0.010 0.000 2.176 27 F HA -0.290 4.103 4.527 -0.223 0.000 0.301 27 F C 2.431 178.150 175.800 -0.134 0.000 1.071 27 F CA 2.243 60.195 58.000 -0.080 0.000 1.289 27 F CB -0.304 38.628 39.000 -0.113 0.000 1.028 27 F HN 0.858 nan 8.300 nan 0.000 0.494 28 K N 0.081 120.531 120.400 0.084 0.000 2.103 28 K HA -0.144 4.176 4.320 0.001 0.000 0.204 28 K C 1.702 178.294 176.600 -0.013 0.000 1.052 28 K CA 1.572 57.855 56.287 -0.007 0.000 0.945 28 K CB -0.534 31.965 32.500 -0.002 0.000 0.722 28 K HN 0.221 nan 8.250 nan 0.000 0.443 29 E N 0.863 121.062 120.200 -0.002 0.000 2.216 29 E HA -0.055 4.295 4.350 0.001 0.000 0.192 29 E C 2.048 178.666 176.600 0.031 0.000 0.988 29 E CA 0.564 56.974 56.400 0.017 0.000 0.834 29 E CB 0.254 29.968 29.700 0.022 0.000 0.772 29 E HN 0.153 nan 8.360 nan 0.000 0.479 30 V N 1.127 121.010 119.914 -0.052 0.000 2.379 30 V HA -0.195 3.925 4.120 0.001 0.000 0.245 30 V C 2.317 178.417 176.094 0.010 0.000 1.044 30 V CA 1.746 64.042 62.300 -0.006 0.000 1.036 30 V CB -0.379 31.427 31.823 -0.027 0.000 0.664 30 V HN 0.244 nan 8.190 nan 0.000 0.453 31 A N -0.079 122.702 122.820 -0.065 0.000 1.902 31 A HA -0.117 4.204 4.320 0.001 0.000 0.217 31 A C 2.401 179.947 177.584 -0.063 0.000 1.181 31 A CA 2.006 53.984 52.037 -0.098 0.000 0.623 31 A CB -0.805 18.077 19.000 -0.195 0.000 0.818 31 A HN 0.575 nan 8.150 nan 0.000 0.443 32 A N -0.352 122.435 122.820 -0.056 0.000 1.940 32 A HA -0.181 4.140 4.320 0.001 0.000 0.219 32 A C 2.110 179.653 177.584 -0.068 0.000 1.176 32 A CA 2.120 54.128 52.037 -0.047 0.000 0.631 32 A CB -0.391 18.593 19.000 -0.027 0.000 0.814 32 A HN 0.588 nan 8.150 nan 0.000 0.446 33 K N -1.655 118.671 120.400 -0.123 0.000 2.021 33 K HA -0.080 4.241 4.320 0.001 0.000 0.205 33 K C 0.410 176.841 176.600 -0.281 0.000 1.047 33 K CA 1.180 57.288 56.287 -0.297 0.000 0.943 33 K CB -0.176 31.998 32.500 -0.542 0.000 0.725 33 K HN 0.453 nan 8.250 nan 0.000 0.439 34 Y N 0.884 121.239 120.300 0.091 0.000 2.718 34 Y HA 0.392 4.922 4.550 -0.033 0.000 0.322 34 Y C -0.042 175.855 175.900 -0.004 0.000 1.122 34 Y CA -0.975 57.151 58.100 0.045 0.000 1.348 34 Y CB -0.514 37.988 38.460 0.070 0.000 1.174 34 Y HN 0.046 nan 8.280 nan 0.000 0.523 35 A N 0.005 122.862 122.820 0.063 0.000 2.440 35 A HA 0.480 4.801 4.320 0.001 0.000 0.251 35 A C 1.647 179.243 177.584 0.019 0.000 1.089 35 A CA 0.332 52.374 52.037 0.009 0.000 0.779 35 A CB -0.338 18.648 19.000 -0.024 0.000 1.022 35 A HN 0.922 nan 8.150 nan 0.000 0.492 36 G N 1.159 109.960 108.800 0.001 0.000 2.280 36 G HA2 -0.268 3.692 3.960 0.001 0.000 0.282 36 G HA3 -0.268 3.692 3.960 0.001 0.000 0.282 36 G C 0.372 175.285 174.900 0.022 0.000 1.000 36 G CA 0.809 45.911 45.100 0.003 0.000 0.751 36 G HN 0.850 nan 8.290 nan 0.000 0.515 37 Q N 1.419 121.247 119.800 0.047 0.000 3.122 37 Q HA 0.115 4.455 4.340 0.001 0.000 0.360 37 Q C -0.100 175.920 176.000 0.033 0.000 1.300 37 Q CA -0.213 55.628 55.803 0.062 0.000 0.982 37 Q CB 0.179 29.002 28.738 0.141 0.000 1.534 37 Q HN 0.585 nan 8.270 nan 0.000 0.474 38 D N 0.405 120.814 120.400 0.015 0.000 2.601 38 D HA -0.061 4.580 4.640 0.001 0.000 0.229 38 D C 1.400 177.697 176.300 -0.005 0.000 1.140 38 D CA 1.454 55.454 54.000 0.001 0.000 0.862 38 D CB 0.590 41.391 40.800 0.001 0.000 1.192 38 D HN 0.596 nan 8.370 nan 0.000 0.480 39 G N 0.854 109.644 108.800 -0.018 0.000 2.299 39 G HA2 -0.345 3.616 3.960 0.001 0.000 0.237 39 G HA3 -0.345 3.616 3.960 0.001 0.000 0.237 39 G C 1.117 175.987 174.900 -0.050 0.000 1.027 39 G CA 0.885 45.968 45.100 -0.027 0.000 0.619 39 G HN 0.781 nan 8.290 nan 0.000 0.513 40 A N 0.825 123.611 122.820 -0.056 0.000 1.872 40 A HA 0.551 4.872 4.320 0.001 0.000 0.214 40 A C 2.862 180.351 177.584 -0.158 0.000 1.187 40 A CA 2.744 54.706 52.037 -0.126 0.000 0.614 40 A CB -0.977 17.946 19.000 -0.128 0.000 0.826 40 A HN 1.818 nan 8.150 nan 0.000 0.442 41 A N -0.225 122.533 122.820 -0.103 0.000 1.986 41 A HA -0.268 4.052 4.320 0.001 0.000 0.220 41 A C 1.907 179.424 177.584 -0.112 0.000 1.171 41 A CA 2.013 53.994 52.037 -0.095 0.000 0.640 41 A CB -0.648 18.323 19.000 -0.048 0.000 0.811 41 A HN 0.553 nan 8.150 nan 0.000 0.451 42 D N -0.156 120.185 120.400 -0.099 0.000 2.117 42 D HA -0.095 4.545 4.640 0.001 0.000 0.198 42 D C 1.910 178.110 176.300 -0.168 0.000 0.982 42 D CA 1.336 55.275 54.000 -0.101 0.000 0.828 42 D CB -0.033 40.727 40.800 -0.068 0.000 0.967 42 D HN 0.501 nan 8.370 nan 0.000 0.464 43 L N 0.397 121.504 121.223 -0.193 0.000 2.156 43 L HA -0.085 4.255 4.340 0.001 0.000 0.208 43 L C 2.627 179.012 176.870 -0.809 0.000 1.095 43 L CA 0.399 55.060 54.840 -0.299 0.000 0.770 43 L CB -0.320 41.673 42.059 -0.110 0.000 0.914 43 L HN 0.027 nan 8.230 nan 0.000 0.439 44 L N -0.060 120.860 121.223 -0.505 0.000 2.093 44 L HA -0.123 4.217 4.340 0.001 0.000 0.208 44 L C 2.973 179.634 176.870 -0.349 0.000 1.085 44 L CA 0.989 55.578 54.840 -0.417 0.000 0.755 44 L CB -0.901 41.089 42.059 -0.116 0.000 0.904 44 L HN 0.241 nan 8.230 nan 0.000 0.435 45 A N 0.858 123.534 122.820 -0.240 0.000 1.948 45 A HA -0.174 4.147 4.320 0.001 0.000 0.220 45 A C 2.409 179.914 177.584 -0.133 0.000 1.177 45 A CA 1.924 53.886 52.037 -0.125 0.000 0.636 45 A CB -1.242 17.704 19.000 -0.091 0.000 0.815 45 A HN 0.455 nan 8.150 nan 0.000 0.449 46 G N -1.138 107.518 108.800 -0.240 0.000 2.408 46 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 46 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 46 G C 1.291 176.193 174.900 0.005 0.000 1.150 46 G CA 1.099 46.126 45.100 -0.121 0.000 0.776 46 G HN 0.835 nan 8.290 nan 0.000 0.542 47 H N -0.120 118.970 119.070 0.034 0.000 2.457 47 H HA 0.100 4.645 4.556 -0.018 0.000 0.294 47 H C 2.482 177.850 175.328 0.067 0.000 1.064 47 H CA 0.404 56.486 56.048 0.058 0.000 1.330 47 H CB 0.101 29.912 29.762 0.081 0.000 1.395 47 H HN 0.311 nan 8.280 nan 0.000 0.541 48 I N 0.926 121.578 120.570 0.135 0.000 2.179 48 I HA -0.255 3.915 4.170 0.001 0.000 0.242 48 I C 2.058 178.224 176.117 0.082 0.000 1.088 48 I CA 1.502 62.865 61.300 0.104 0.000 1.357 48 I CB -0.035 38.001 38.000 0.061 0.000 1.051 48 I HN 0.144 nan 8.210 nan 0.000 0.409 49 K N 0.139 120.575 120.400 0.060 0.000 2.044 49 K HA 0.003 4.324 4.320 0.001 0.000 0.204 49 K C 1.627 178.263 176.600 0.059 0.000 1.045 49 K CA 0.739 57.055 56.287 0.048 0.000 0.951 49 K CB -0.053 32.465 32.500 0.029 0.000 0.738 49 K HN 0.045 nan 8.250 nan 0.000 0.443 50 N N 0.646 119.390 118.700 0.074 0.000 2.501 50 N HA 0.032 4.772 4.740 0.001 0.000 0.195 50 N C -0.205 175.361 175.510 0.093 0.000 1.213 50 N CA 0.832 53.929 53.050 0.078 0.000 0.864 50 N CB 0.177 38.718 38.487 0.090 0.000 0.999 50 N HN 0.316 nan 8.380 nan 0.000 0.454 51 G N -0.085 108.778 108.800 0.106 0.000 2.856 51 G HA2 -0.205 3.755 3.960 0.001 0.000 0.674 51 G HA3 -0.205 3.755 3.960 0.001 0.000 0.674 51 G C -0.714 174.264 174.900 0.130 0.000 1.519 51 G CA -0.219 44.947 45.100 0.110 0.000 0.940 51 G HN 0.291 nan 8.290 nan 0.000 0.564 52 S N -0.290 115.486 115.700 0.127 0.000 2.599 52 S HA 0.855 5.326 4.470 0.001 0.000 0.287 52 S C -0.509 174.137 174.600 0.076 0.000 1.105 52 S CA 0.412 58.663 58.200 0.084 0.000 0.899 52 S CB 1.736 65.043 63.200 0.179 0.000 1.100 52 S HN 1.612 nan 8.310 nan 0.000 0.482 53 Q N 1.393 121.213 119.800 0.034 0.000 2.593 53 Q HA 0.466 4.806 4.340 0.001 0.000 0.242 53 Q C -0.160 175.852 176.000 0.020 0.000 0.944 53 Q CA 0.018 55.853 55.803 0.054 0.000 1.041 53 Q CB 0.449 29.210 28.738 0.039 0.000 1.588 53 Q HN 1.289 nan 8.270 nan 0.000 0.464 54 G N 1.371 110.194 108.800 0.039 0.000 2.218 54 G HA2 -0.227 3.733 3.960 0.001 0.000 0.216 54 G HA3 -0.227 3.733 3.960 0.001 0.000 0.216 54 G C 0.332 175.204 174.900 -0.046 0.000 0.994 54 G CA 0.300 45.397 45.100 -0.005 0.000 0.637 54 G HN 0.794 nan 8.290 nan 0.000 0.505 55 V N -1.621 118.274 119.914 -0.031 0.000 3.354 55 V HA 0.310 4.430 4.120 0.001 0.000 0.258 55 V C 1.729 177.483 176.094 -0.566 0.000 1.159 55 V CA 1.907 64.069 62.300 -0.230 0.000 1.125 55 V CB -0.564 31.229 31.823 -0.050 0.000 0.774 55 V HN 0.553 nan 8.190 nan 0.000 0.464 56 W N -0.399 120.944 121.300 0.072 0.000 4.502 56 W HA 0.592 5.278 4.660 0.044 0.000 0.167 56 W C 1.298 177.840 176.519 0.037 0.000 3.449 56 W CA 0.429 57.813 57.345 0.064 0.000 1.214 56 W CB -0.508 29.008 29.460 0.094 0.000 2.088 56 W HN -0.020 nan 8.180 nan 0.000 0.386 57 G N 0.639 109.631 108.800 0.319 0.000 2.477 57 G HA2 0.430 4.391 3.960 0.001 0.000 0.304 57 G HA3 0.430 4.391 3.960 0.001 0.000 0.304 57 G C -1.844 173.123 174.900 0.111 0.000 1.175 57 G CA -0.759 44.438 45.100 0.161 0.000 0.907 57 G HN -0.073 nan 8.290 nan 0.000 0.509 58 P HA -0.008 nan 4.420 nan 0.000 0.221 58 P C 0.979 178.307 177.300 0.046 0.000 1.150 58 P CA 0.506 63.635 63.100 0.048 0.000 0.800 58 P CB -0.108 31.612 31.700 0.034 0.000 0.787 59 I N -1.551 119.048 120.570 0.048 0.000 2.452 59 I HA 0.340 4.511 4.170 0.001 0.000 0.287 59 I C -2.318 173.831 176.117 0.053 0.000 1.079 59 I CA -2.570 58.754 61.300 0.040 0.000 1.387 59 I CB 0.119 38.136 38.000 0.028 0.000 1.404 59 I HN -0.222 nan 8.210 nan 0.000 0.522 60 P HA 0.131 nan 4.420 nan 0.000 0.274 60 P C -0.764 176.574 177.300 0.064 0.000 1.264 60 P CA -0.428 62.707 63.100 0.058 0.000 0.795 60 P CB 0.573 32.299 31.700 0.044 0.000 1.064 61 M N 0.657 120.305 119.600 0.080 0.000 2.151 61 M HA 0.379 4.860 4.480 0.001 0.000 0.290 61 M C -2.837 173.510 176.300 0.079 0.000 0.965 61 M CA -2.464 52.888 55.300 0.086 0.000 0.930 61 M CB 2.114 34.796 32.600 0.136 0.000 1.560 61 M HN 0.048 nan 8.290 nan 0.000 0.438 62 P HA 0.262 nan 4.420 nan 0.000 0.270 62 P C -2.723 174.612 177.300 0.057 0.000 1.223 62 P CA -0.604 62.526 63.100 0.049 0.000 0.785 62 P CB -0.688 31.032 31.700 0.033 0.000 0.923 63 P HA 0.111 nan 4.420 nan 0.000 0.271 63 P C -0.429 176.894 177.300 0.038 0.000 1.244 63 P CA 0.297 63.426 63.100 0.048 0.000 0.793 63 P CB 0.435 32.156 31.700 0.036 0.000 0.984 64 N N -0.045 118.675 118.700 0.033 0.000 2.469 64 N HA 0.305 5.045 4.740 0.001 0.000 0.286 64 N C -2.141 173.374 175.510 0.009 0.000 1.275 64 N CA -1.774 51.287 53.050 0.019 0.000 0.790 64 N CB 0.282 38.783 38.487 0.023 0.000 1.446 64 N HN 0.169 nan 8.380 nan 0.000 0.501 65 P HA -0.039 nan 4.420 nan 0.000 0.242 65 P C 0.808 178.105 177.300 -0.006 0.000 1.198 65 P CA 0.349 63.446 63.100 -0.006 0.000 0.756 65 P CB -0.039 31.652 31.700 -0.015 0.000 0.911 66 V N -1.585 118.329 119.914 -0.001 0.000 3.698 66 V HA 0.619 4.740 4.120 0.001 0.000 0.280 66 V C 0.535 176.631 176.094 0.003 0.000 0.995 66 V CA 0.510 62.811 62.300 0.001 0.000 1.000 66 V CB 0.836 32.665 31.823 0.009 0.000 1.248 66 V HN 0.268 nan 8.190 nan 0.000 0.429 67 T N -2.118 112.438 114.554 0.003 0.000 2.572 67 T HA 0.459 4.809 4.350 0.001 0.000 0.274 67 T C 0.761 175.462 174.700 0.001 0.000 0.949 67 T CA 0.185 62.287 62.100 0.002 0.000 1.126 67 T CB 0.966 69.834 68.868 -0.001 0.000 1.478 67 T HN 0.731 nan 8.240 nan 0.000 0.492 68 E N 0.612 120.811 120.200 -0.001 0.000 1.999 68 E HA -0.097 4.253 4.350 0.001 0.000 0.194 68 E C 1.931 178.528 176.600 -0.004 0.000 0.995 68 E CA 1.082 57.479 56.400 -0.005 0.000 0.825 68 E CB -0.298 29.399 29.700 -0.005 0.000 0.777 68 E HN 0.794 nan 8.360 nan 0.000 0.459 69 E N 0.713 120.911 120.200 -0.003 0.000 2.209 69 E HA -0.223 4.127 4.350 0.001 0.000 0.196 69 E C 1.908 178.508 176.600 -0.000 0.000 0.993 69 E CA 0.849 57.247 56.400 -0.002 0.000 0.819 69 E CB 0.175 29.873 29.700 -0.003 0.000 0.745 69 E HN 0.172 nan 8.360 nan 0.000 0.477 70 E N -0.460 119.740 120.200 -0.000 0.000 2.208 70 E HA -0.097 4.253 4.350 0.001 0.000 0.193 70 E C 1.657 178.265 176.600 0.014 0.000 0.988 70 E CA 0.809 57.210 56.400 0.002 0.000 0.828 70 E CB 0.198 29.897 29.700 -0.001 0.000 0.763 70 E HN 0.345 nan 8.360 nan 0.000 0.478 71 A N 1.540 124.366 122.820 0.011 0.000 1.924 71 A HA -0.059 4.261 4.320 0.001 0.000 0.211 71 A C 2.013 179.604 177.584 0.012 0.000 1.198 71 A CA 0.479 52.526 52.037 0.016 0.000 0.657 71 A CB -0.000 19.002 19.000 0.004 0.000 0.852 71 A HN -0.008 nan 8.150 nan 0.000 0.454 72 K N 0.004 120.405 120.400 0.001 0.000 1.978 72 K HA -0.163 4.157 4.320 0.001 0.000 0.214 72 K C 1.788 178.401 176.600 0.022 0.000 1.049 72 K CA 1.596 57.882 56.287 -0.002 0.000 0.939 72 K CB -0.819 31.678 32.500 -0.006 0.000 0.721 72 K HN 0.374 nan 8.250 nan 0.000 0.441 73 I N 1.318 121.905 120.570 0.028 0.000 2.185 73 I HA -0.304 3.867 4.170 0.001 0.000 0.246 73 I C 2.217 178.397 176.117 0.105 0.000 1.088 73 I CA 1.173 62.505 61.300 0.052 0.000 1.347 73 I CB -0.251 37.763 38.000 0.023 0.000 1.041 73 I HN 0.039 nan 8.210 nan 0.000 0.415 74 L N -0.136 121.143 121.223 0.095 0.000 2.131 74 L HA -0.151 4.190 4.340 0.001 0.000 0.210 74 L C 2.484 179.427 176.870 0.123 0.000 1.092 74 L CA 2.007 56.948 54.840 0.168 0.000 0.759 74 L CB -1.345 40.801 42.059 0.146 0.000 0.903 74 L HN 0.258 nan 8.230 nan 0.000 0.435 75 A N -0.772 122.079 122.820 0.051 0.000 1.872 75 A HA -0.151 4.170 4.320 0.001 0.000 0.214 75 A C 2.213 179.794 177.584 -0.006 0.000 1.187 75 A CA 1.254 53.285 52.037 -0.009 0.000 0.614 75 A CB -0.388 18.592 19.000 -0.034 0.000 0.826 75 A HN 0.461 nan 8.150 nan 0.000 0.442 76 E N -1.734 118.484 120.200 0.029 0.000 2.106 76 E HA -0.228 4.123 4.350 0.001 0.000 0.192 76 E C 1.797 178.424 176.600 0.045 0.000 0.984 76 E CA 1.262 57.679 56.400 0.028 0.000 0.806 76 E CB -0.228 29.499 29.700 0.045 0.000 0.750 76 E HN 0.862 nan 8.360 nan 0.000 0.458 77 W N 1.424 122.671 121.300 -0.088 0.000 2.409 77 W HA -0.011 4.600 4.660 -0.082 0.000 0.299 77 W C 1.818 178.220 176.519 -0.194 0.000 1.203 77 W CA 0.835 58.116 57.345 -0.106 0.000 1.298 77 W CB -0.124 29.289 29.460 -0.078 0.000 1.127 77 W HN -0.114 nan 8.180 nan 0.000 0.528 78 I N 0.353 120.772 120.570 -0.251 0.000 2.394 78 I HA -0.313 3.858 4.170 0.001 0.000 0.251 78 I C 2.156 178.009 176.117 -0.440 0.000 1.136 78 I CA 0.977 61.872 61.300 -0.676 0.000 1.425 78 I CB -0.380 37.243 38.000 -0.629 0.000 1.079 78 I HN 0.006 nan 8.210 nan 0.000 0.425 79 L N -1.176 119.913 121.223 -0.224 0.000 2.270 79 L HA -0.011 4.329 4.340 0.001 0.000 0.210 79 L C 1.757 178.538 176.870 -0.149 0.000 1.104 79 L CA 0.926 55.706 54.840 -0.100 0.000 0.804 79 L CB -0.293 41.756 42.059 -0.017 0.000 0.937 79 L HN 0.057 nan 8.230 nan 0.000 0.450 80 S N -0.435 115.139 115.700 -0.209 0.000 2.561 80 S HA 0.131 4.601 4.470 0.001 0.000 0.245 80 S C 0.495 174.888 174.600 -0.345 0.000 1.001 80 S CA -0.328 57.756 58.200 -0.194 0.000 1.002 80 S CB -0.024 63.115 63.200 -0.102 0.000 0.805 80 S HN 0.247 nan 8.310 nan 0.000 0.458 81 Q N 2.232 121.700 119.800 -0.553 0.000 2.339 81 Q HA 0.037 4.377 4.340 0.001 0.000 0.308 81 Q C -0.010 175.755 176.000 -0.391 0.000 1.097 81 Q CA 1.060 56.393 55.803 -0.783 0.000 1.007 81 Q CB 0.437 28.703 28.738 -0.786 0.000 1.051 81 Q HN 0.347 nan 8.270 nan 0.000 0.381 82 K N 0.000 120.233 120.400 -0.278 0.000 0.000 82 K HA 0.000 4.321 4.320 0.001 0.000 0.000 82 K CA 0.000 56.218 56.287 -0.115 0.000 0.000 82 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 82 K HN 0.000 nan 8.250 nan 0.000 0.000