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 1zeq_1_X DATA FIRST_RESID 5 DATA SEQUENCE METMSEAQPQ VISATGVVKG IDLESKKITI HHDPIAAVNW PEMTMRFTIT DATA SEQUENCE PQTKMSEIKT GDKVAFNFVQ QGNLSLLQDI KVSQ 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.299 176.300 -0.001 0.000 1.140 5 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 5 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 6 E N 2.024 122.223 120.200 -0.002 0.000 2.415 6 E HA 0.166 4.358 4.350 -0.262 0.000 0.263 6 E C 0.840 177.439 176.600 -0.002 0.000 0.995 6 E CA 0.901 57.300 56.400 -0.002 0.000 0.915 6 E CB 0.725 30.424 29.700 -0.003 0.000 0.951 6 E HN 0.545 nan 8.360 nan 0.000 0.449 7 T N -0.445 114.109 114.554 -0.001 0.000 3.084 7 T HA 0.151 4.344 4.350 -0.262 0.000 0.270 7 T C 0.647 175.347 174.700 -0.000 0.000 1.008 7 T CA -0.654 61.445 62.100 -0.000 0.000 0.900 7 T CB -0.010 68.858 68.868 0.001 0.000 1.084 7 T HN 0.393 nan 8.240 nan 0.000 0.538 8 M N 1.214 120.813 119.600 -0.001 0.000 2.241 8 M HA 0.649 4.972 4.480 -0.262 0.000 0.335 8 M C -0.511 175.788 176.300 -0.002 0.000 1.122 8 M CA -0.176 55.123 55.300 -0.001 0.000 1.164 8 M CB 0.829 33.428 32.600 -0.001 0.000 1.459 8 M HN 0.068 nan 8.290 nan 0.000 0.461 9 S N 0.417 116.116 115.700 -0.002 0.000 2.571 9 S HA 0.357 4.670 4.470 -0.262 0.000 0.284 9 S C 0.084 174.682 174.600 -0.003 0.000 1.128 9 S CA -0.579 57.619 58.200 -0.003 0.000 0.970 9 S CB 1.369 64.568 63.200 -0.001 0.000 1.039 9 S HN 0.790 nan 8.310 nan 0.000 0.485 10 E N 2.846 123.043 120.200 -0.005 0.000 2.502 10 E HA 0.200 4.393 4.350 -0.262 0.000 0.194 10 E C 0.983 177.581 176.600 -0.004 0.000 1.062 10 E CA 0.421 56.819 56.400 -0.004 0.000 0.867 10 E CB -0.001 29.695 29.700 -0.007 0.000 0.888 10 E HN 0.948 nan 8.360 nan 0.000 0.510 11 A N 1.769 124.587 122.820 -0.003 0.000 2.783 11 A HA -0.288 3.874 4.320 -0.262 0.000 0.292 11 A C 0.357 177.940 177.584 -0.002 0.000 1.495 11 A CA 1.140 53.177 52.037 -0.000 0.000 0.787 11 A CB -1.899 17.103 19.000 0.004 0.000 1.017 11 A HN 0.422 nan 8.150 nan 0.000 0.516 12 Q N 0.343 120.139 119.800 -0.008 0.000 2.348 12 Q HA 0.490 4.673 4.340 -0.262 0.000 0.265 12 Q C -2.212 173.777 176.000 -0.018 0.000 0.998 12 Q CA -1.937 53.860 55.803 -0.010 0.000 0.831 12 Q CB 1.387 30.118 28.738 -0.012 0.000 1.251 12 Q HN 0.527 nan 8.270 nan 0.000 0.456 13 P HA -0.054 nan 4.420 nan 0.000 0.267 13 P C -1.015 176.254 177.300 -0.053 0.000 1.205 13 P CA 0.060 63.144 63.100 -0.027 0.000 0.765 13 P CB 0.555 32.251 31.700 -0.006 0.000 0.828 14 Q N 1.278 121.029 119.800 -0.081 0.000 2.340 14 Q HA 0.357 4.540 4.340 -0.262 0.000 0.249 14 Q C -0.662 175.243 176.000 -0.159 0.000 0.957 14 Q CA -0.922 54.814 55.803 -0.112 0.000 0.882 14 Q CB 0.508 29.169 28.738 -0.129 0.000 1.235 14 Q HN 0.194 nan 8.270 nan 0.000 0.439 15 V N 3.555 123.373 119.914 -0.160 0.000 2.461 15 V HA 0.210 4.172 4.120 -0.262 0.000 0.275 15 V C -0.034 175.876 176.094 -0.307 0.000 1.047 15 V CA -0.615 61.561 62.300 -0.207 0.000 0.955 15 V CB 0.833 32.575 31.823 -0.135 0.000 0.988 15 V HN 0.684 nan 8.190 nan 0.000 0.471 16 I N 4.017 124.278 120.570 -0.515 0.000 2.339 16 I HA 0.392 4.405 4.170 -0.262 0.000 0.290 16 I C 0.407 176.174 176.117 -0.582 0.000 0.994 16 I CA 0.041 60.941 61.300 -0.667 0.000 1.191 16 I CB 1.470 38.756 38.000 -1.190 0.000 1.343 16 I HN 0.546 nan 8.210 nan 0.000 0.458 17 S N 4.864 120.329 115.700 -0.391 0.000 2.541 17 S HA 0.892 5.205 4.470 -0.262 0.000 0.283 17 S C 0.109 174.479 174.600 -0.384 0.000 1.196 17 S CA -0.537 57.460 58.200 -0.338 0.000 1.062 17 S CB 2.109 65.174 63.200 -0.225 0.000 1.009 17 S HN 0.823 nan 8.310 nan 0.000 0.502 18 A N 1.699 124.179 122.820 -0.567 0.000 2.602 18 A HA 0.892 5.055 4.320 -0.262 0.000 0.290 18 A C -0.501 176.736 177.584 -0.577 0.000 1.114 18 A CA -0.880 50.797 52.037 -0.600 0.000 0.683 18 A CB 1.211 19.738 19.000 -0.788 0.000 1.281 18 A HN 0.827 nan 8.150 nan 0.000 0.416 19 T N -2.010 112.432 114.554 -0.186 0.000 2.906 19 T HA 0.936 5.129 4.350 -0.262 0.000 0.295 19 T C 0.013 174.904 174.700 0.317 0.000 1.075 19 T CA -0.140 62.011 62.100 0.083 0.000 1.005 19 T CB 1.740 70.639 68.868 0.051 0.000 1.136 19 T HN 2.431 nan 8.240 nan 0.000 0.498 20 G N -0.246 108.754 108.800 0.332 0.000 2.340 20 G HA2 0.520 4.323 3.960 -0.262 0.000 0.299 20 G HA3 0.520 4.323 3.960 -0.262 0.000 0.299 20 G C -2.011 172.979 174.900 0.150 0.000 1.291 20 G CA -0.520 44.746 45.100 0.277 0.000 0.841 20 G HN 0.961 nan 8.290 nan 0.000 0.500 21 V N 0.281 120.255 119.914 0.100 0.000 2.495 21 V HA 0.514 4.476 4.120 -0.262 0.000 0.298 21 V C 0.318 176.449 176.094 0.062 0.000 1.031 21 V CA -0.761 61.572 62.300 0.055 0.000 0.871 21 V CB 1.600 33.429 31.823 0.010 0.000 0.988 21 V HN 0.662 nan 8.190 nan 0.000 0.432 22 V N 6.121 126.052 119.914 0.027 0.000 2.479 22 V HA 0.168 4.131 4.120 -0.262 0.000 0.281 22 V C 1.108 177.221 176.094 0.030 0.000 1.031 22 V CA -0.026 62.281 62.300 0.011 0.000 1.038 22 V CB 0.828 32.645 31.823 -0.011 0.000 0.981 22 V HN 0.864 nan 8.190 nan 0.000 0.478 23 K N 3.281 123.705 120.400 0.039 0.000 2.335 23 K HA 0.314 4.477 4.320 -0.262 0.000 0.195 23 K C 0.714 177.324 176.600 0.015 0.000 1.058 23 K CA 0.659 56.968 56.287 0.036 0.000 0.988 23 K CB 1.016 33.543 32.500 0.046 0.000 0.880 23 K HN 0.774 nan 8.250 nan 0.000 0.513 24 G N 0.851 109.656 108.800 0.008 0.000 2.732 24 G HA2 0.607 4.410 3.960 -0.262 0.000 0.296 24 G HA3 0.607 4.410 3.960 -0.262 0.000 0.296 24 G C -1.442 173.456 174.900 -0.003 0.000 1.448 24 G CA -0.671 44.429 45.100 0.000 0.000 0.911 24 G HN -0.019 nan 8.290 nan 0.000 0.528 25 I N 1.303 121.870 120.570 -0.004 0.000 2.499 25 I HA 0.382 4.394 4.170 -0.262 0.000 0.288 25 I C -1.440 174.675 176.117 -0.004 0.000 1.048 25 I CA -0.696 60.601 61.300 -0.005 0.000 1.062 25 I CB 2.653 40.649 38.000 -0.006 0.000 1.238 25 I HN 0.354 nan 8.210 nan 0.000 0.426 26 D N 6.827 127.225 120.400 -0.003 0.000 2.378 26 D HA 0.319 4.801 4.640 -0.262 0.000 0.265 26 D C 0.650 176.950 176.300 0.000 0.000 1.229 26 D CA -0.312 53.686 54.000 -0.003 0.000 0.914 26 D CB 1.106 41.902 40.800 -0.006 0.000 1.140 26 D HN 0.445 nan 8.370 nan 0.000 0.516 27 L N 1.517 122.741 121.223 0.001 0.000 2.083 27 L HA -0.064 4.118 4.340 -0.262 0.000 0.209 27 L C 2.234 179.107 176.870 0.005 0.000 1.083 27 L CA 0.950 55.792 54.840 0.004 0.000 0.752 27 L CB -0.040 42.021 42.059 0.004 0.000 0.899 27 L HN 0.425 nan 8.230 nan 0.000 0.433 28 E N 0.095 120.296 120.200 0.003 0.000 2.072 28 E HA -0.155 4.038 4.350 -0.262 0.000 0.190 28 E C 2.032 178.634 176.600 0.003 0.000 0.982 28 E CA 1.224 57.625 56.400 0.003 0.000 0.803 28 E CB 0.169 29.869 29.700 0.001 0.000 0.755 28 E HN 0.312 nan 8.360 nan 0.000 0.453 29 S N 0.429 116.130 115.700 0.001 0.000 2.561 29 S HA 0.020 4.332 4.470 -0.262 0.000 0.225 29 S C 0.088 174.689 174.600 0.002 0.000 0.977 29 S CA 0.232 58.431 58.200 -0.001 0.000 0.926 29 S CB 0.140 63.337 63.200 -0.006 0.000 0.769 29 S HN 0.199 nan 8.310 nan 0.000 0.533 30 K N 0.669 121.073 120.400 0.006 0.000 3.161 30 K HA -0.104 4.058 4.320 -0.262 0.000 0.270 30 K C -1.048 175.561 176.600 0.016 0.000 1.115 30 K CA 0.711 57.006 56.287 0.013 0.000 0.789 30 K CB -1.351 31.159 32.500 0.018 0.000 1.256 30 K HN 0.279 nan 8.250 nan 0.000 0.492 31 K N 0.398 120.803 120.400 0.009 0.000 2.443 31 K HA 0.533 4.695 4.320 -0.262 0.000 0.252 31 K C 0.197 176.803 176.600 0.010 0.000 0.933 31 K CA -0.591 55.701 56.287 0.008 0.000 0.792 31 K CB 1.797 34.290 32.500 -0.011 0.000 1.185 31 K HN 0.095 nan 8.250 nan 0.000 0.425 32 I N 2.007 122.592 120.570 0.026 0.000 2.389 32 I HA 0.215 4.227 4.170 -0.262 0.000 0.288 32 I C -0.110 176.037 176.117 0.050 0.000 0.999 32 I CA -0.702 60.607 61.300 0.014 0.000 1.129 32 I CB 1.982 39.967 38.000 -0.025 0.000 1.288 32 I HN 0.300 nan 8.210 nan 0.000 0.444 33 T N 7.465 122.035 114.554 0.027 0.000 2.743 33 T HA 0.571 4.763 4.350 -0.262 0.000 0.293 33 T C -0.077 174.666 174.700 0.071 0.000 0.945 33 T CA -0.051 62.073 62.100 0.040 0.000 1.030 33 T CB 0.417 69.284 68.868 -0.001 0.000 0.912 33 T HN 0.293 nan 8.240 nan 0.000 0.483 34 I N 2.505 123.175 120.570 0.166 0.000 2.466 34 I HA 0.244 4.256 4.170 -0.262 0.000 0.289 34 I C 0.084 176.378 176.117 0.295 0.000 1.026 34 I CA -0.848 60.556 61.300 0.174 0.000 1.078 34 I CB 2.020 40.016 38.000 -0.008 0.000 1.249 34 I HN 0.682 nan 8.210 nan 0.000 0.429 35 H N 6.170 125.298 119.070 0.097 0.000 2.872 35 H HA 0.283 4.674 4.556 -0.275 0.000 0.273 35 H C -0.659 174.728 175.328 0.098 0.000 1.205 35 H CA -0.780 55.287 56.048 0.033 0.000 1.342 35 H CB 0.192 29.957 29.762 0.005 0.000 1.469 35 H HN 0.667 nan 8.280 nan 0.000 0.487 36 H N 2.088 121.416 119.070 0.429 0.000 2.483 36 H HA 0.250 4.649 4.556 -0.261 0.000 0.338 36 H C -0.304 175.187 175.328 0.271 0.000 1.152 36 H CA -1.172 55.094 56.048 0.362 0.000 1.264 36 H CB 0.736 30.802 29.762 0.506 0.000 1.510 36 H HN 0.440 nan 8.280 nan 0.000 0.530 37 D N 2.376 122.977 120.400 0.335 0.000 2.378 37 D HA 0.059 4.542 4.640 -0.262 0.000 0.238 37 D C -2.088 174.435 176.300 0.372 0.000 1.180 37 D CA -0.851 53.296 54.000 0.246 0.000 0.895 37 D CB 0.363 41.253 40.800 0.151 0.000 1.192 37 D HN 0.468 nan 8.370 nan 0.000 0.438 38 P HA 0.077 nan 4.420 nan 0.000 0.266 38 P C -0.403 177.032 177.300 0.226 0.000 1.193 38 P CA 0.373 63.645 63.100 0.286 0.000 0.770 38 P CB 0.435 32.240 31.700 0.176 0.000 0.836 39 I N 1.340 122.045 120.570 0.225 0.000 2.464 39 I HA 0.252 4.265 4.170 -0.262 0.000 0.277 39 I C 1.195 177.313 176.117 0.002 0.000 1.040 39 I CA -0.571 60.765 61.300 0.060 0.000 1.153 39 I CB 1.322 39.312 38.000 -0.015 0.000 1.274 39 I HN 0.324 nan 8.210 nan 0.000 0.469 40 A N 4.571 127.385 122.820 -0.010 0.000 1.940 40 A HA -0.161 4.002 4.320 -0.262 0.000 0.219 40 A C 2.447 179.989 177.584 -0.070 0.000 1.176 40 A CA 2.065 54.092 52.037 -0.018 0.000 0.631 40 A CB -0.217 18.772 19.000 -0.018 0.000 0.814 40 A HN 0.770 nan 8.150 nan 0.000 0.446 41 A N -0.342 122.402 122.820 -0.128 0.000 1.978 41 A HA -0.005 4.158 4.320 -0.262 0.000 0.220 41 A C 1.923 179.396 177.584 -0.185 0.000 1.170 41 A CA 2.133 54.073 52.037 -0.161 0.000 0.636 41 A CB -0.790 18.081 19.000 -0.216 0.000 0.810 41 A HN 1.237 nan 8.150 nan 0.000 0.448 42 V N -4.785 114.968 119.914 -0.268 0.000 3.427 42 V HA 0.308 4.271 4.120 -0.262 0.000 0.305 42 V C 0.453 176.448 176.094 -0.165 0.000 1.412 42 V CA 0.381 62.481 62.300 -0.333 0.000 1.086 42 V CB -1.016 30.354 31.823 -0.756 0.000 0.964 42 V HN 0.512 nan 8.190 nan 0.000 0.439 43 N N 0.625 119.305 118.700 -0.035 0.000 2.738 43 N HA -0.189 4.393 4.740 -0.262 0.000 0.249 43 N C -1.012 174.703 175.510 0.342 0.000 1.047 43 N CA 0.734 53.856 53.050 0.121 0.000 0.707 43 N CB -1.417 37.139 38.487 0.115 0.000 0.937 43 N HN 0.751 nan 8.380 nan 0.000 0.545 44 W N 0.753 122.122 121.300 0.114 0.000 2.433 44 W HA 0.523 4.999 4.660 -0.307 0.000 0.315 44 W C -1.679 174.950 176.519 0.183 0.000 1.087 44 W CA -2.230 55.213 57.345 0.163 0.000 1.205 44 W CB 0.479 30.077 29.460 0.230 0.000 1.288 44 W HN 0.068 nan 8.180 nan 0.000 0.504 45 P HA 0.062 nan 4.420 nan 0.000 0.279 45 P C -0.293 177.172 177.300 0.274 0.000 1.282 45 P CA -0.418 62.833 63.100 0.252 0.000 0.788 45 P CB 0.958 32.745 31.700 0.145 0.000 1.139 46 E N 0.346 120.650 120.200 0.174 0.000 2.480 46 E HA 0.098 4.291 4.350 -0.262 0.000 0.258 46 E C -0.627 175.952 176.600 -0.034 0.000 0.984 46 E CA 0.660 57.117 56.400 0.096 0.000 0.930 46 E CB -0.056 29.713 29.700 0.115 0.000 0.936 46 E HN 0.284 nan 8.360 nan 0.000 0.466 47 M N 2.036 121.449 119.600 -0.311 0.000 2.773 47 M HA 0.201 4.524 4.480 -0.262 0.000 0.270 47 M C -1.023 175.003 176.300 -0.457 0.000 1.238 47 M CA -0.797 54.295 55.300 -0.347 0.000 0.832 47 M CB 2.601 35.054 32.600 -0.246 0.000 1.672 47 M HN 0.260 nan 8.290 nan 0.000 0.480 48 T N 2.112 116.451 114.554 -0.359 0.000 2.767 48 T HA 0.701 4.894 4.350 -0.262 0.000 0.284 48 T C -0.978 173.642 174.700 -0.132 0.000 0.973 48 T CA -0.370 61.593 62.100 -0.228 0.000 0.996 48 T CB 0.847 69.537 68.868 -0.298 0.000 0.927 48 T HN 0.505 nan 8.240 nan 0.000 0.456 49 M N 2.968 122.566 119.600 -0.004 0.000 2.501 49 M HA 0.597 4.920 4.480 -0.262 0.000 0.293 49 M C -1.392 174.736 176.300 -0.286 0.000 1.192 49 M CA -0.818 54.372 55.300 -0.184 0.000 0.886 49 M CB 1.912 34.391 32.600 -0.201 0.000 1.710 49 M HN 0.230 nan 8.290 nan 0.000 0.457 50 R N 2.617 122.880 120.500 -0.394 0.000 2.254 50 R HA 0.647 4.830 4.340 -0.262 0.000 0.318 50 R C -1.524 174.452 176.300 -0.539 0.000 1.031 50 R CA 0.286 56.204 56.100 -0.303 0.000 0.905 50 R CB 0.323 30.511 30.300 -0.187 0.000 1.050 50 R HN 0.541 nan 8.270 nan 0.000 0.456 51 F N 0.029 119.917 119.950 -0.104 0.000 2.507 51 F HA 0.443 4.855 4.527 -0.191 0.000 0.327 51 F C 0.654 176.417 175.800 -0.062 0.000 1.068 51 F CA -0.594 57.339 58.000 -0.112 0.000 0.965 51 F CB 2.030 40.910 39.000 -0.199 0.000 1.192 51 F HN 0.255 nan 8.300 nan 0.000 0.476 52 T N 3.710 118.351 114.554 0.145 0.000 2.795 52 T HA 0.527 4.720 4.350 -0.262 0.000 0.282 52 T C -0.046 174.714 174.700 0.099 0.000 0.980 52 T CA -0.447 61.706 62.100 0.089 0.000 1.012 52 T CB 0.572 69.484 68.868 0.072 0.000 0.936 52 T HN 0.263 nan 8.240 nan 0.000 0.457 53 I N 3.773 124.382 120.570 0.066 0.000 2.371 53 I HA 0.291 4.303 4.170 -0.262 0.000 0.290 53 I C 1.228 177.376 176.117 0.051 0.000 1.028 53 I CA -0.453 60.880 61.300 0.056 0.000 1.345 53 I CB 0.948 38.969 38.000 0.036 0.000 1.407 53 I HN 0.645 nan 8.210 nan 0.000 0.501 54 T N 2.586 117.173 114.554 0.055 0.000 2.948 54 T HA 0.429 4.622 4.350 -0.262 0.000 0.285 54 T C -2.048 172.674 174.700 0.037 0.000 1.019 54 T CA -2.010 60.117 62.100 0.046 0.000 1.013 54 T CB 1.909 70.809 68.868 0.053 0.000 1.117 54 T HN 0.252 nan 8.240 nan 0.000 0.533 55 P HA -0.008 nan 4.420 nan 0.000 0.221 55 P C 1.205 178.520 177.300 0.025 0.000 1.145 55 P CA 0.989 64.104 63.100 0.025 0.000 0.795 55 P CB 0.073 31.785 31.700 0.021 0.000 0.775 56 Q N -1.765 118.052 119.800 0.030 0.000 2.392 56 Q HA 0.061 4.244 4.340 -0.262 0.000 0.203 56 Q C 0.204 176.225 176.000 0.035 0.000 0.917 56 Q CA 0.293 56.113 55.803 0.030 0.000 0.939 56 Q CB -0.288 28.468 28.738 0.030 0.000 1.063 56 Q HN 0.174 nan 8.270 nan 0.000 0.516 57 T N 2.673 117.252 114.554 0.042 0.000 2.866 57 T HA -0.007 4.186 4.350 -0.262 0.000 0.293 57 T C 0.017 174.739 174.700 0.038 0.000 1.005 57 T CA 0.517 62.646 62.100 0.048 0.000 1.162 57 T CB 0.345 69.245 68.868 0.054 0.000 0.968 57 T HN 0.062 nan 8.240 nan 0.000 0.530 58 K N 4.499 124.922 120.400 0.039 0.000 2.171 58 K HA 0.200 4.363 4.320 -0.262 0.000 0.274 58 K C 0.360 176.978 176.600 0.031 0.000 1.110 58 K CA -0.386 55.920 56.287 0.030 0.000 0.952 58 K CB 0.233 32.750 32.500 0.027 0.000 1.309 58 K HN 0.386 nan 8.250 nan 0.000 0.414 59 M N 1.453 121.068 119.600 0.025 0.000 2.202 59 M HA 0.143 4.466 4.480 -0.262 0.000 0.316 59 M C 0.725 177.036 176.300 0.018 0.000 1.138 59 M CA 0.279 55.591 55.300 0.021 0.000 1.151 59 M CB 1.055 33.665 32.600 0.017 0.000 1.422 59 M HN 0.657 nan 8.290 nan 0.000 0.471 60 S N -0.057 115.652 115.700 0.016 0.000 2.705 60 S HA 0.490 4.802 4.470 -0.262 0.000 0.280 60 S C -1.016 173.590 174.600 0.010 0.000 1.174 60 S CA -1.028 57.180 58.200 0.013 0.000 0.823 60 S CB 1.695 64.904 63.200 0.016 0.000 1.162 60 S HN 0.530 nan 8.310 nan 0.000 0.487 61 E N 1.062 121.267 120.200 0.009 0.000 2.220 61 E HA 0.489 4.681 4.350 -0.262 0.000 0.272 61 E C -0.365 176.239 176.600 0.007 0.000 1.099 61 E CA -0.242 56.162 56.400 0.007 0.000 0.907 61 E CB -0.457 29.247 29.700 0.007 0.000 1.022 61 E HN 0.652 nan 8.360 nan 0.000 0.428 62 I N 1.179 121.751 120.570 0.004 0.000 2.865 62 I HA 0.639 4.652 4.170 -0.262 0.000 0.302 62 I C -0.876 175.241 176.117 -0.000 0.000 1.140 62 I CA -1.162 60.139 61.300 0.002 0.000 1.021 62 I CB 2.199 40.197 38.000 -0.005 0.000 1.233 62 I HN 0.434 nan 8.210 nan 0.000 0.427 63 K N 1.602 122.003 120.400 0.001 0.000 2.509 63 K HA 0.524 4.687 4.320 -0.262 0.000 0.266 63 K C -0.911 175.691 176.600 0.002 0.000 0.987 63 K CA -0.745 55.543 56.287 0.001 0.000 0.868 63 K CB 1.602 34.104 32.500 0.003 0.000 1.421 63 K HN 0.584 nan 8.250 nan 0.000 0.444 64 T N 0.880 115.436 114.554 0.003 0.000 2.891 64 T HA 0.183 4.375 4.350 -0.262 0.000 0.296 64 T C 1.227 175.933 174.700 0.010 0.000 1.025 64 T CA 1.909 64.014 62.100 0.007 0.000 1.149 64 T CB 0.007 68.879 68.868 0.007 0.000 1.007 64 T HN 0.962 nan 8.240 nan 0.000 0.528 65 G N 3.306 112.114 108.800 0.014 0.000 2.241 65 G HA2 -0.214 3.589 3.960 -0.262 0.000 0.244 65 G HA3 -0.214 3.589 3.960 -0.262 0.000 0.244 65 G C -0.097 174.810 174.900 0.012 0.000 0.998 65 G CA -0.153 44.956 45.100 0.013 0.000 0.621 65 G HN 0.697 nan 8.290 nan 0.000 0.519 66 D N 1.069 121.477 120.400 0.012 0.000 2.389 66 D HA 0.362 4.844 4.640 -0.262 0.000 0.247 66 D C 0.631 176.944 176.300 0.022 0.000 1.128 66 D CA 0.120 54.129 54.000 0.015 0.000 0.884 66 D CB 1.071 41.879 40.800 0.013 0.000 1.194 66 D HN 0.396 nan 8.370 nan 0.000 0.441 67 K N 1.491 121.906 120.400 0.026 0.000 2.368 67 K HA 0.280 4.443 4.320 -0.262 0.000 0.282 67 K C -0.551 176.081 176.600 0.053 0.000 1.035 67 K CA -0.433 55.878 56.287 0.040 0.000 0.973 67 K CB 0.453 32.972 32.500 0.032 0.000 0.957 67 K HN 0.296 nan 8.250 nan 0.000 0.474 68 V N 0.264 120.232 119.914 0.088 0.000 2.914 68 V HA 0.836 4.799 4.120 -0.262 0.000 0.314 68 V C -0.811 175.402 176.094 0.198 0.000 1.084 68 V CA -1.130 61.240 62.300 0.118 0.000 0.963 68 V CB 1.594 33.470 31.823 0.089 0.000 1.025 68 V HN 0.806 nan 8.190 nan 0.000 0.432 69 A N 3.709 126.627 122.820 0.164 0.000 2.317 69 A HA 1.015 5.178 4.320 -0.262 0.000 0.327 69 A C -0.797 176.919 177.584 0.220 0.000 1.178 69 A CA -0.492 51.623 52.037 0.130 0.000 0.817 69 A CB 0.838 19.860 19.000 0.036 0.000 1.189 69 A HN 1.870 nan 8.150 nan 0.000 0.489 70 F N 0.306 120.234 119.950 -0.037 0.000 2.645 70 F HA 0.698 5.283 4.527 0.096 0.000 0.310 70 F C -0.983 174.811 175.800 -0.010 0.000 1.102 70 F CA -1.393 56.581 58.000 -0.042 0.000 0.952 70 F CB 1.377 40.311 39.000 -0.110 0.000 1.326 70 F HN 0.378 nan 8.300 nan 0.000 0.456 71 N N 1.434 120.210 118.700 0.126 0.000 2.269 71 N HA 0.665 5.247 4.740 -0.262 0.000 0.304 71 N C -1.655 173.998 175.510 0.239 0.000 1.072 71 N CA -0.322 52.744 53.050 0.027 0.000 0.802 71 N CB 2.769 41.241 38.487 -0.025 0.000 1.348 71 N HN 0.792 nan 8.380 nan 0.000 0.484 72 F N -1.244 118.709 119.950 0.004 0.000 2.645 72 F HA 0.746 5.050 4.527 -0.372 0.000 0.310 72 F C -0.778 175.049 175.800 0.045 0.000 1.102 72 F CA -1.211 56.843 58.000 0.090 0.000 0.952 72 F CB 0.771 39.912 39.000 0.235 0.000 1.326 72 F HN 0.161 nan 8.300 nan 0.000 0.456 73 V N -0.328 119.714 119.914 0.212 0.000 2.715 73 V HA 0.592 4.555 4.120 -0.262 0.000 0.310 73 V C -1.010 175.226 176.094 0.237 0.000 1.054 73 V CA -0.803 61.542 62.300 0.077 0.000 0.928 73 V CB 1.781 33.630 31.823 0.043 0.000 1.007 73 V HN 0.943 nan 8.190 nan 0.000 0.437 74 Q N 2.975 122.857 119.800 0.138 0.000 2.360 74 Q HA 0.574 4.757 4.340 -0.262 0.000 0.254 74 Q C -0.788 175.277 176.000 0.109 0.000 0.975 74 Q CA -0.064 55.846 55.803 0.180 0.000 0.912 74 Q CB 1.499 30.328 28.738 0.152 0.000 1.212 74 Q HN 0.835 nan 8.270 nan 0.000 0.452 75 Q N 0.505 120.374 119.800 0.115 0.000 2.403 75 Q HA 0.376 4.559 4.340 -0.262 0.000 0.267 75 Q C -0.331 175.714 176.000 0.075 0.000 0.991 75 Q CA 0.004 55.854 55.803 0.078 0.000 0.906 75 Q CB 1.598 30.377 28.738 0.069 0.000 1.422 75 Q HN 0.858 nan 8.270 nan 0.000 0.400 76 G N 3.435 112.269 108.800 0.056 0.000 2.305 76 G HA2 -0.364 3.439 3.960 -0.262 0.000 0.287 76 G HA3 -0.364 3.439 3.960 -0.262 0.000 0.287 76 G C 0.094 175.023 174.900 0.049 0.000 1.036 76 G CA 0.882 46.010 45.100 0.047 0.000 0.887 76 G HN 1.065 nan 8.290 nan 0.000 0.505 77 N N -2.706 116.028 118.700 0.057 0.000 2.753 77 N HA -0.197 4.386 4.740 -0.262 0.000 0.251 77 N C 0.290 175.835 175.510 0.059 0.000 1.097 77 N CA 1.106 54.190 53.050 0.056 0.000 0.786 77 N CB -0.698 37.810 38.487 0.036 0.000 1.137 77 N HN 0.673 nan 8.380 nan 0.000 0.566 78 L N -0.692 120.579 121.223 0.079 0.000 2.303 78 L HA 0.574 4.757 4.340 -0.262 0.000 0.256 78 L C -0.262 176.692 176.870 0.141 0.000 1.034 78 L CA -0.841 54.044 54.840 0.075 0.000 0.832 78 L CB 2.085 44.180 42.059 0.061 0.000 1.403 78 L HN -0.154 nan 8.230 nan 0.000 0.419 79 S N 2.152 117.931 115.700 0.131 0.000 2.532 79 S HA 0.524 4.837 4.470 -0.262 0.000 0.318 79 S C -0.473 174.310 174.600 0.305 0.000 1.083 79 S CA -0.493 57.870 58.200 0.273 0.000 1.131 79 S CB 0.197 63.439 63.200 0.070 0.000 0.973 79 S HN 0.271 nan 8.310 nan 0.000 0.468 80 L N 4.125 125.545 121.223 0.328 0.000 2.261 80 L HA 0.393 4.576 4.340 -0.262 0.000 0.289 80 L C -0.127 176.922 176.870 0.298 0.000 1.059 80 L CA -0.612 54.375 54.840 0.245 0.000 0.816 80 L CB 0.502 42.663 42.059 0.170 0.000 1.191 80 L HN 0.416 nan 8.230 nan 0.000 0.431 81 L N 4.309 125.687 121.223 0.257 0.000 2.499 81 L HA -0.016 4.167 4.340 -0.262 0.000 0.273 81 L C 1.265 178.235 176.870 0.167 0.000 1.195 81 L CA -0.041 54.940 54.840 0.233 0.000 0.882 81 L CB 0.554 42.701 42.059 0.148 0.000 1.133 81 L HN 0.694 nan 8.230 nan 0.000 0.483 82 Q N 1.384 121.280 119.800 0.160 0.000 2.259 82 Q HA 0.122 4.305 4.340 -0.262 0.000 0.201 82 Q C -0.121 175.927 176.000 0.079 0.000 0.938 82 Q CA 0.674 56.535 55.803 0.097 0.000 0.872 82 Q CB 0.350 29.128 28.738 0.066 0.000 0.971 82 Q HN 0.686 nan 8.270 nan 0.000 0.494 83 D N -1.175 119.283 120.400 0.097 0.000 2.706 83 D HA 0.479 4.962 4.640 -0.262 0.000 0.225 83 D C -1.732 174.633 176.300 0.109 0.000 1.241 83 D CA -0.484 53.562 54.000 0.078 0.000 0.784 83 D CB 1.525 42.356 40.800 0.053 0.000 1.521 83 D HN -0.014 nan 8.370 nan 0.000 0.461 84 I N 1.544 122.162 120.570 0.081 0.000 2.722 84 I HA 0.550 4.562 4.170 -0.262 0.000 0.292 84 I C -1.785 174.366 176.117 0.058 0.000 1.267 84 I CA -0.416 60.938 61.300 0.090 0.000 1.036 84 I CB 1.338 39.361 38.000 0.037 0.000 1.281 84 I HN 0.576 nan 8.210 nan 0.000 0.423 85 K N 5.842 126.282 120.400 0.066 0.000 2.579 85 K HA 0.574 4.737 4.320 -0.262 0.000 0.284 85 K C -1.211 175.417 176.600 0.047 0.000 0.990 85 K CA -0.981 55.332 56.287 0.043 0.000 0.880 85 K CB 1.804 34.325 32.500 0.035 0.000 1.488 85 K HN 0.368 nan 8.250 nan 0.000 0.425 86 V N -0.751 119.183 119.914 0.033 0.000 2.763 86 V HA 0.367 4.329 4.120 -0.262 0.000 0.306 86 V C -0.035 176.078 176.094 0.032 0.000 1.059 86 V CA 0.002 62.320 62.300 0.031 0.000 1.138 86 V CB 1.021 32.856 31.823 0.021 0.000 0.940 86 V HN 0.776 nan 8.190 nan 0.000 0.489 87 S N 2.117 117.838 115.700 0.035 0.000 2.570 87 S HA 0.454 4.767 4.470 -0.262 0.000 0.286 87 S C -0.352 174.262 174.600 0.023 0.000 1.099 87 S CA -0.805 57.413 58.200 0.030 0.000 0.913 87 S CB 1.893 65.118 63.200 0.042 0.000 1.085 87 S HN 0.931 nan 8.310 nan 0.000 0.480 88 Q N 0.000 119.810 119.800 0.016 0.000 2.315 88 Q HA 0.000 4.183 4.340 -0.262 0.000 0.214 88 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 88 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481