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 3a0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKGRVKWFN AEKGYGFIER EGDTDVFVHY TAINAKGFRT LNEGDIVTFD DATA SEQUENCE VEPGRNGKGP QAVNVTVVEP ARR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.155 176.300 -0.242 0.000 0.000 1 M CA 0.000 55.206 55.300 -0.157 0.000 0.000 1 M CB 0.000 32.506 32.600 -0.157 0.000 0.000 2 Q N 0.795 120.316 119.800 -0.465 0.000 2.421 2 Q HA 0.655 4.897 4.340 -0.163 0.000 0.280 2 Q C -1.734 173.859 176.000 -0.677 0.000 1.085 2 Q CA -1.121 54.321 55.803 -0.602 0.000 0.807 2 Q CB 3.381 31.595 28.738 -0.873 0.000 1.405 2 Q HN 0.470 nan 8.270 nan 0.000 0.419 3 K N -0.716 119.498 120.400 -0.310 0.000 2.295 3 K HA 0.936 5.159 4.320 -0.163 0.000 0.239 3 K C -0.439 176.294 176.600 0.222 0.000 0.991 3 K CA -0.878 55.382 56.287 -0.046 0.000 0.845 3 K CB 2.067 34.566 32.500 -0.002 0.000 1.197 3 K HN 0.653 nan 8.250 nan 0.000 0.441 4 G N 0.113 109.111 108.800 0.330 0.000 2.548 4 G HA2 0.379 4.241 3.960 -0.163 0.000 0.301 4 G HA3 0.379 4.241 3.960 -0.163 0.000 0.301 4 G C -1.889 173.113 174.900 0.171 0.000 1.349 4 G CA -1.065 44.213 45.100 0.297 0.000 0.792 4 G HN 0.613 nan 8.290 nan 0.000 0.481 5 R N 0.067 120.639 120.500 0.120 0.000 2.513 5 R HA 0.590 4.833 4.340 -0.163 0.000 0.301 5 R C -0.876 175.467 176.300 0.071 0.000 0.968 5 R CA -0.528 55.618 56.100 0.076 0.000 0.872 5 R CB 1.976 32.316 30.300 0.066 0.000 1.177 5 R HN 0.365 nan 8.270 nan 0.000 0.444 6 V N 5.785 125.726 119.914 0.045 0.000 2.485 6 V HA -0.026 3.997 4.120 -0.163 0.000 0.287 6 V C 1.471 177.638 176.094 0.122 0.000 1.022 6 V CA 0.471 62.809 62.300 0.063 0.000 1.067 6 V CB 1.172 32.996 31.823 0.002 0.000 0.967 6 V HN 0.866 nan 8.190 nan 0.000 0.479 7 K N 3.764 124.287 120.400 0.206 0.000 2.166 7 K HA 0.034 4.256 4.320 -0.163 0.000 0.201 7 K C 0.076 176.893 176.600 0.361 0.000 1.052 7 K CA 0.456 56.889 56.287 0.243 0.000 0.969 7 K CB 0.444 33.098 32.500 0.256 0.000 0.761 7 K HN 0.693 nan 8.250 nan 0.000 0.459 8 W N -0.478 120.927 121.300 0.176 0.000 3.645 8 W HA 0.372 4.931 4.660 -0.168 0.000 0.285 8 W C -2.417 174.233 176.519 0.218 0.000 1.266 8 W CA -1.015 56.434 57.345 0.174 0.000 1.212 8 W CB 0.845 30.422 29.460 0.196 0.000 1.306 8 W HN -0.138 nan 8.180 nan 0.000 0.552 9 F N 6.624 126.110 119.950 -0.775 0.000 2.588 9 F HA 0.350 4.725 4.527 -0.253 0.000 0.318 9 F C -0.959 174.099 175.800 -1.237 0.000 1.155 9 F CA -0.763 56.685 58.000 -0.920 0.000 0.967 9 F CB 1.321 40.046 39.000 -0.458 0.000 1.236 9 F HN 0.341 nan 8.300 nan 0.000 0.455 10 N N 4.667 122.255 118.700 -1.853 0.000 2.469 10 N HA 0.296 4.938 4.740 -0.163 0.000 0.239 10 N C 0.567 175.598 175.510 -0.799 0.000 1.053 10 N CA 0.561 52.913 53.050 -1.164 0.000 0.937 10 N CB 1.742 39.593 38.487 -1.061 0.000 1.163 10 N HN 0.855 nan 8.380 nan 0.000 0.509 11 A N 3.529 126.148 122.820 -0.335 0.000 1.933 11 A HA -0.177 4.045 4.320 -0.163 0.000 0.218 11 A C 1.900 179.365 177.584 -0.198 0.000 1.175 11 A CA 1.511 53.487 52.037 -0.102 0.000 0.628 11 A CB -0.382 18.595 19.000 -0.038 0.000 0.814 11 A HN 0.726 nan 8.150 nan 0.000 0.444 12 E N 0.223 120.295 120.200 -0.213 0.000 2.077 12 E HA -0.140 4.112 4.350 -0.163 0.000 0.193 12 E C 1.842 178.312 176.600 -0.217 0.000 0.989 12 E CA 1.759 58.054 56.400 -0.175 0.000 0.800 12 E CB -0.146 29.480 29.700 -0.123 0.000 0.746 12 E HN 0.600 nan 8.360 nan 0.000 0.452 13 K N -1.512 118.693 120.400 -0.325 0.000 2.379 13 K HA 0.158 4.380 4.320 -0.163 0.000 0.194 13 K C 0.714 177.131 176.600 -0.305 0.000 1.031 13 K CA 0.521 56.628 56.287 -0.301 0.000 1.037 13 K CB 0.481 32.715 32.500 -0.443 0.000 0.824 13 K HN 0.280 nan 8.250 nan 0.000 0.516 14 G N 1.868 110.385 108.800 -0.472 0.000 2.198 14 G HA2 -0.274 3.588 3.960 -0.163 0.000 0.257 14 G HA3 -0.274 3.588 3.960 -0.163 0.000 0.257 14 G C -0.417 174.257 174.900 -0.376 0.000 1.042 14 G CA 0.859 45.757 45.100 -0.337 0.000 0.791 14 G HN 0.414 nan 8.290 nan 0.000 0.502 15 Y N -3.275 116.433 120.300 -0.987 0.000 2.656 15 Y HA 0.789 5.224 4.550 -0.191 0.000 0.334 15 Y C 0.312 175.437 175.900 -1.292 0.000 1.179 15 Y CA -1.024 56.519 58.100 -0.929 0.000 1.050 15 Y CB 0.711 39.005 38.460 -0.277 0.000 1.308 15 Y HN 1.014 nan 8.280 nan 0.000 0.456 16 G N 0.359 108.791 108.800 -0.613 0.000 2.634 16 G HA2 0.637 4.499 3.960 -0.163 0.000 0.309 16 G HA3 0.637 4.499 3.960 -0.163 0.000 0.309 16 G C -2.495 172.136 174.900 -0.448 0.000 1.299 16 G CA -1.094 43.826 45.100 -0.299 0.000 0.798 16 G HN 0.554 nan 8.290 nan 0.000 0.490 17 F N -0.379 119.779 119.950 0.346 0.000 2.578 17 F HA 0.664 5.118 4.527 -0.122 0.000 0.311 17 F C -0.052 175.826 175.800 0.131 0.000 1.094 17 F CA -0.613 57.530 58.000 0.238 0.000 0.923 17 F CB 2.537 41.710 39.000 0.289 0.000 1.230 17 F HN 0.181 nan 8.300 nan 0.000 0.450 18 I N 1.807 122.486 120.570 0.181 0.000 2.404 18 I HA 0.282 4.354 4.170 -0.163 0.000 0.293 18 I C -0.327 175.846 176.117 0.094 0.000 0.992 18 I CA -0.654 60.674 61.300 0.046 0.000 1.149 18 I CB 1.869 39.714 38.000 -0.259 0.000 1.315 18 I HN 0.592 nan 8.210 nan 0.000 0.446 19 E N 6.647 126.914 120.200 0.112 0.000 2.283 19 E HA 0.386 4.639 4.350 -0.163 0.000 0.278 19 E C -0.858 175.819 176.600 0.129 0.000 1.027 19 E CA -0.598 55.870 56.400 0.114 0.000 0.843 19 E CB 0.960 30.721 29.700 0.102 0.000 1.062 19 E HN 0.471 nan 8.360 nan 0.000 0.401 20 R N 2.822 123.403 120.500 0.135 0.000 2.637 20 R HA 0.147 4.389 4.340 -0.163 0.000 0.291 20 R C -0.556 175.808 176.300 0.106 0.000 0.963 20 R CA -0.761 55.434 56.100 0.158 0.000 0.901 20 R CB 1.567 31.984 30.300 0.195 0.000 1.160 20 R HN 0.615 nan 8.270 nan 0.000 0.457 21 E N 1.523 121.778 120.200 0.092 0.000 2.383 21 E HA 0.008 4.260 4.350 -0.163 0.000 0.257 21 E C 0.369 177.002 176.600 0.056 0.000 1.079 21 E CA 0.663 57.101 56.400 0.064 0.000 0.934 21 E CB 0.192 29.924 29.700 0.053 0.000 0.978 21 E HN 0.835 nan 8.360 nan 0.000 0.462 22 G N 3.869 112.698 108.800 0.048 0.000 2.198 22 G HA2 -0.248 3.614 3.960 -0.163 0.000 0.260 22 G HA3 -0.248 3.614 3.960 -0.163 0.000 0.260 22 G C -0.215 174.713 174.900 0.046 0.000 1.025 22 G CA 0.467 45.591 45.100 0.040 0.000 0.769 22 G HN 0.703 nan 8.290 nan 0.000 0.507 23 D N -1.920 118.516 120.400 0.059 0.000 2.626 23 D HA 0.644 5.186 4.640 -0.163 0.000 0.278 23 D C 0.189 176.532 176.300 0.072 0.000 1.211 23 D CA 0.338 54.379 54.000 0.068 0.000 0.903 23 D CB 1.309 42.162 40.800 0.089 0.000 1.408 23 D HN 0.018 nan 8.370 nan 0.000 0.454 24 T N 0.243 114.842 114.554 0.075 0.000 2.868 24 T HA 0.233 4.486 4.350 -0.163 0.000 0.292 24 T C -0.462 174.296 174.700 0.097 0.000 1.028 24 T CA -0.383 61.757 62.100 0.068 0.000 1.059 24 T CB 0.300 69.205 68.868 0.062 0.000 0.991 24 T HN 0.144 nan 8.240 nan 0.000 0.531 25 D N 1.525 121.979 120.400 0.091 0.000 2.400 25 D HA 0.245 4.787 4.640 -0.163 0.000 0.238 25 D C -0.318 176.104 176.300 0.203 0.000 1.157 25 D CA 0.076 54.163 54.000 0.144 0.000 0.889 25 D CB 0.758 41.640 40.800 0.136 0.000 1.199 25 D HN 0.182 nan 8.370 nan 0.000 0.436 26 V N 2.330 122.367 119.914 0.206 0.000 2.448 26 V HA 0.218 4.240 4.120 -0.163 0.000 0.295 26 V C -0.183 176.049 176.094 0.230 0.000 1.025 26 V CA -0.969 61.425 62.300 0.156 0.000 0.859 26 V CB 1.347 33.126 31.823 -0.074 0.000 0.988 26 V HN 0.393 nan 8.190 nan 0.000 0.431 27 F N 5.746 125.760 119.950 0.107 0.000 2.484 27 F HA 0.581 5.072 4.527 -0.059 0.000 0.360 27 F C -0.094 175.637 175.800 -0.116 0.000 1.101 27 F CA 0.114 58.059 58.000 -0.092 0.000 1.251 27 F CB 1.179 40.152 39.000 -0.044 0.000 1.132 27 F HN 0.359 nan 8.300 nan 0.000 0.570 28 V N 7.119 126.484 119.914 -0.916 0.000 2.577 28 V HA 0.321 4.343 4.120 -0.163 0.000 0.303 28 V C -1.225 174.441 176.094 -0.713 0.000 1.042 28 V CA -0.426 61.495 62.300 -0.631 0.000 0.872 28 V CB 1.275 32.942 31.823 -0.260 0.000 0.998 28 V HN 0.935 nan 8.190 nan 0.000 0.423 29 H N 4.940 123.677 119.070 -0.556 0.000 2.525 29 H HA 0.291 4.743 4.556 -0.173 0.000 0.340 29 H C 0.392 175.701 175.328 -0.032 0.000 1.168 29 H CA 0.261 56.149 56.048 -0.266 0.000 1.247 29 H CB 1.904 31.570 29.762 -0.159 0.000 1.568 29 H HN 0.895 nan 8.280 nan 0.000 0.536 30 Y N 0.998 121.090 120.300 -0.345 0.000 2.439 30 Y HA -0.118 4.325 4.550 -0.179 0.000 0.292 30 Y C 2.168 178.046 175.900 -0.037 0.000 1.130 30 Y CA 1.052 59.095 58.100 -0.094 0.000 1.254 30 Y CB -0.756 37.647 38.460 -0.096 0.000 1.000 30 Y HN 0.487 nan 8.280 nan 0.000 0.554 31 T N -1.996 112.154 114.554 -0.672 0.000 3.007 31 T HA 0.015 4.267 4.350 -0.163 0.000 0.270 31 T C 1.834 176.482 174.700 -0.086 0.000 1.107 31 T CA 0.811 62.705 62.100 -0.344 0.000 1.118 31 T CB -0.580 68.143 68.868 -0.242 0.000 0.889 31 T HN 0.496 nan 8.240 nan 0.000 0.506 32 A N 0.809 123.607 122.820 -0.038 0.000 2.208 32 A HA 0.425 4.648 4.320 -0.163 0.000 0.209 32 A C 1.019 178.606 177.584 0.005 0.000 1.161 32 A CA -0.177 51.859 52.037 -0.003 0.000 0.782 32 A CB -0.504 18.497 19.000 0.002 0.000 0.816 32 A HN 0.637 nan 8.150 nan 0.000 0.477 33 I N 1.983 122.555 120.570 0.003 0.000 2.396 33 I HA 0.053 4.125 4.170 -0.163 0.000 0.289 33 I C -0.391 175.740 176.117 0.023 0.000 1.056 33 I CA -0.657 60.646 61.300 0.006 0.000 1.365 33 I CB 0.395 38.388 38.000 -0.011 0.000 1.407 33 I HN 0.153 nan 8.210 nan 0.000 0.509 34 N N 4.656 123.373 118.700 0.027 0.000 2.395 34 N HA 0.054 4.697 4.740 -0.163 0.000 0.246 34 N C 0.101 175.625 175.510 0.023 0.000 1.246 34 N CA -0.052 53.014 53.050 0.027 0.000 0.879 34 N CB 0.844 39.348 38.487 0.029 0.000 1.098 34 N HN 0.683 nan 8.380 nan 0.000 0.444 35 A N 2.170 124.998 122.820 0.013 0.000 2.906 35 A HA 0.092 4.315 4.320 -0.163 0.000 0.289 35 A C 0.555 178.128 177.584 -0.019 0.000 1.675 35 A CA 0.100 52.136 52.037 -0.002 0.000 1.372 35 A CB -0.455 18.544 19.000 -0.002 0.000 1.091 35 A HN 0.592 nan 8.150 nan 0.000 0.579 36 K N 0.705 121.089 120.400 -0.028 0.000 2.706 36 K HA 0.385 4.607 4.320 -0.163 0.000 0.203 36 K C 0.959 177.452 176.600 -0.178 0.000 1.102 36 K CA 0.420 56.672 56.287 -0.059 0.000 1.058 36 K CB 0.743 33.238 32.500 -0.008 0.000 0.779 36 K HN 0.982 nan 8.250 nan 0.000 0.483 37 G N 0.586 109.247 108.800 -0.230 0.000 2.307 37 G HA2 -0.212 3.650 3.960 -0.163 0.000 0.210 37 G HA3 -0.212 3.650 3.960 -0.163 0.000 0.210 37 G C -0.371 174.196 174.900 -0.555 0.000 1.005 37 G CA -0.632 44.192 45.100 -0.460 0.000 0.634 37 G HN 0.152 nan 8.290 nan 0.000 0.496 38 F N 1.206 121.123 119.950 -0.055 0.000 2.467 38 F HA 0.661 5.094 4.527 -0.157 0.000 0.336 38 F C 1.293 177.041 175.800 -0.088 0.000 1.123 38 F CA -1.108 56.843 58.000 -0.081 0.000 0.964 38 F CB 1.697 40.633 39.000 -0.107 0.000 1.136 38 F HN -0.136 nan 8.300 nan 0.000 0.447 39 R N 0.315 120.865 120.500 0.082 0.000 2.300 39 R HA 0.122 4.364 4.340 -0.163 0.000 0.199 39 R C 0.260 176.540 176.300 -0.033 0.000 0.920 39 R CA 0.416 56.533 56.100 0.028 0.000 1.046 39 R CB 0.201 30.505 30.300 0.007 0.000 0.984 39 R HN 0.732 nan 8.270 nan 0.000 0.493 40 T N -2.298 112.187 114.554 -0.116 0.000 2.887 40 T HA 0.622 4.875 4.350 -0.163 0.000 0.292 40 T C -0.204 174.106 174.700 -0.650 0.000 1.087 40 T CA -0.844 61.021 62.100 -0.392 0.000 1.009 40 T CB 1.816 70.562 68.868 -0.202 0.000 1.203 40 T HN -0.109 nan 8.240 nan 0.000 0.518 41 L N 1.032 121.445 121.223 -1.350 0.000 2.322 41 L HA 0.680 4.922 4.340 -0.163 0.000 0.269 41 L C -0.351 176.189 176.870 -0.550 0.000 1.012 41 L CA -1.244 53.063 54.840 -0.889 0.000 0.815 41 L CB 1.632 43.164 42.059 -0.878 0.000 1.295 41 L HN 0.602 nan 8.230 nan 0.000 0.438 42 N N 0.118 118.620 118.700 -0.330 0.000 2.272 42 N HA 0.185 4.827 4.740 -0.163 0.000 0.305 42 N C -0.912 174.539 175.510 -0.099 0.000 1.103 42 N CA -0.694 52.249 53.050 -0.178 0.000 0.791 42 N CB 1.816 40.196 38.487 -0.178 0.000 1.356 42 N HN 0.510 nan 8.380 nan 0.000 0.486 43 E N 0.491 120.675 120.200 -0.027 0.000 2.608 43 E HA 0.112 4.364 4.350 -0.163 0.000 0.259 43 E C 0.716 177.316 176.600 0.001 0.000 0.951 43 E CA 1.163 57.583 56.400 0.034 0.000 0.945 43 E CB -0.005 29.745 29.700 0.084 0.000 0.916 43 E HN 0.795 nan 8.360 nan 0.000 0.477 44 G N 4.109 112.917 108.800 0.013 0.000 2.258 44 G HA2 -0.240 3.623 3.960 -0.163 0.000 0.233 44 G HA3 -0.240 3.623 3.960 -0.163 0.000 0.233 44 G C -0.196 174.686 174.900 -0.030 0.000 1.006 44 G CA 0.055 45.154 45.100 -0.003 0.000 0.620 44 G HN 0.680 nan 8.290 nan 0.000 0.511 45 D N 1.729 122.087 120.400 -0.071 0.000 2.525 45 D HA 0.277 4.820 4.640 -0.163 0.000 0.235 45 D C 1.105 177.379 176.300 -0.044 0.000 1.137 45 D CA 0.304 54.244 54.000 -0.100 0.000 0.868 45 D CB 0.520 41.218 40.800 -0.169 0.000 1.180 45 D HN 0.253 nan 8.370 nan 0.000 0.465 46 I N 2.812 123.364 120.570 -0.031 0.000 2.395 46 I HA 0.172 4.245 4.170 -0.163 0.000 0.289 46 I C 0.583 176.712 176.117 0.020 0.000 1.023 46 I CA -0.552 60.755 61.300 0.011 0.000 1.350 46 I CB 0.559 38.569 38.000 0.017 0.000 1.409 46 I HN 0.070 nan 8.210 nan 0.000 0.507 47 V N 2.573 122.532 119.914 0.076 0.000 3.040 47 V HA 0.841 4.864 4.120 -0.163 0.000 0.312 47 V C -0.074 176.136 176.094 0.193 0.000 1.115 47 V CA -0.684 61.683 62.300 0.111 0.000 0.998 47 V CB 1.728 33.612 31.823 0.102 0.000 1.042 47 V HN 0.828 nan 8.190 nan 0.000 0.433 48 T N 0.541 115.189 114.554 0.157 0.000 2.945 48 T HA 0.948 5.200 4.350 -0.163 0.000 0.286 48 T C -0.671 174.162 174.700 0.222 0.000 1.025 48 T CA -0.456 61.703 62.100 0.099 0.000 1.039 48 T CB 1.649 70.517 68.868 0.000 0.000 1.068 48 T HN 1.824 nan 8.240 nan 0.000 0.497 49 F N -1.741 118.217 119.950 0.013 0.000 2.807 49 F HA 0.722 5.250 4.527 0.001 0.000 0.316 49 F C -1.691 174.121 175.800 0.020 0.000 1.162 49 F CA -1.282 56.727 58.000 0.014 0.000 0.910 49 F CB 0.623 39.633 39.000 0.018 0.000 1.314 49 F HN 0.440 nan 8.300 nan 0.000 0.454 50 D N 0.500 120.994 120.400 0.157 0.000 2.467 50 D HA 0.700 5.242 4.640 -0.163 0.000 0.245 50 D C -1.187 175.276 176.300 0.273 0.000 1.038 50 D CA -0.435 53.620 54.000 0.092 0.000 1.038 50 D CB 2.765 43.600 40.800 0.060 0.000 1.278 50 D HN 0.432 nan 8.370 nan 0.000 0.564 51 V N 0.559 120.584 119.914 0.186 0.000 2.656 51 V HA 0.403 4.426 4.120 -0.163 0.000 0.307 51 V C -0.232 175.930 176.094 0.113 0.000 1.051 51 V CA -0.535 61.881 62.300 0.192 0.000 0.893 51 V CB 1.961 33.911 31.823 0.211 0.000 0.999 51 V HN 0.627 nan 8.190 nan 0.000 0.426 52 E N 4.588 124.847 120.200 0.099 0.000 2.449 52 E HA 0.672 4.924 4.350 -0.163 0.000 0.278 52 E C -3.098 173.538 176.600 0.060 0.000 0.992 52 E CA -2.336 54.105 56.400 0.067 0.000 0.807 52 E CB 1.792 31.524 29.700 0.053 0.000 1.350 52 E HN 0.370 nan 8.360 nan 0.000 0.462 53 P HA 0.244 nan 4.420 nan 0.000 0.265 53 P C -0.543 176.774 177.300 0.029 0.000 1.193 53 P CA 0.101 63.221 63.100 0.033 0.000 0.765 53 P CB 0.820 32.533 31.700 0.022 0.000 0.823 54 G N 1.081 109.895 108.800 0.024 0.000 2.733 54 G HA2 0.431 4.293 3.960 -0.163 0.000 0.288 54 G HA3 0.431 4.293 3.960 -0.163 0.000 0.288 54 G C -0.163 174.731 174.900 -0.011 0.000 1.373 54 G CA -0.682 44.428 45.100 0.018 0.000 0.895 54 G HN 0.345 nan 8.290 nan 0.000 0.479 55 R N -0.934 119.548 120.500 -0.031 0.000 2.334 55 R HA 0.158 4.401 4.340 -0.163 0.000 0.216 55 R C 1.469 177.713 176.300 -0.095 0.000 0.905 55 R CA 0.250 56.317 56.100 -0.055 0.000 1.064 55 R CB 0.065 30.331 30.300 -0.056 0.000 1.046 55 R HN 0.505 nan 8.270 nan 0.000 0.508 56 N N -0.367 118.258 118.700 -0.125 0.000 2.416 56 N HA 0.050 4.693 4.740 -0.163 0.000 0.177 56 N C 0.728 176.060 175.510 -0.297 0.000 1.036 56 N CA 1.063 53.959 53.050 -0.256 0.000 0.901 56 N CB 0.516 38.753 38.487 -0.417 0.000 0.976 56 N HN 0.266 nan 8.380 nan 0.000 0.444 57 G N 0.709 109.389 108.800 -0.201 0.000 2.258 57 G HA2 -0.344 3.518 3.960 -0.163 0.000 0.274 57 G HA3 -0.344 3.518 3.960 -0.163 0.000 0.274 57 G C 0.291 175.077 174.900 -0.189 0.000 1.021 57 G CA 0.590 45.594 45.100 -0.159 0.000 0.798 57 G HN 0.376 nan 8.290 nan 0.000 0.507 58 K N -0.039 120.194 120.400 -0.279 0.000 2.699 58 K HA 0.505 4.727 4.320 -0.163 0.000 0.210 58 K C 1.138 177.785 176.600 0.079 0.000 1.076 58 K CA 0.215 56.396 56.287 -0.176 0.000 1.109 58 K CB 0.619 32.820 32.500 -0.497 0.000 0.862 58 K HN 1.395 nan 8.250 nan 0.000 0.470 59 G N 1.896 110.718 108.800 0.038 0.000 2.655 59 G HA2 -0.167 3.695 3.960 -0.163 0.000 0.680 59 G HA3 -0.167 3.695 3.960 -0.163 0.000 0.680 59 G C -2.833 172.137 174.900 0.117 0.000 1.302 59 G CA -1.400 43.760 45.100 0.101 0.000 0.872 59 G HN -0.017 nan 8.290 nan 0.000 0.540 60 P HA 0.289 nan 4.420 nan 0.000 0.266 60 P C -0.258 177.147 177.300 0.176 0.000 1.193 60 P CA 0.301 63.479 63.100 0.129 0.000 0.770 60 P CB 0.629 32.407 31.700 0.130 0.000 0.836 61 Q N 1.726 121.624 119.800 0.163 0.000 2.353 61 Q HA 0.650 4.892 4.340 -0.163 0.000 0.268 61 Q C -1.288 174.794 176.000 0.136 0.000 1.045 61 Q CA -1.034 54.887 55.803 0.198 0.000 0.811 61 Q CB 1.576 30.443 28.738 0.216 0.000 1.305 61 Q HN 0.494 nan 8.270 nan 0.000 0.447 62 A N 2.712 125.573 122.820 0.068 0.000 2.340 62 A HA 0.654 4.876 4.320 -0.163 0.000 0.268 62 A C -0.296 177.337 177.584 0.081 0.000 1.100 62 A CA -0.234 51.841 52.037 0.063 0.000 0.803 62 A CB 0.684 19.584 19.000 -0.168 0.000 1.043 62 A HN 0.765 nan 8.150 nan 0.000 0.488 63 V N -0.277 119.719 119.914 0.137 0.000 3.141 63 V HA 0.751 4.774 4.120 -0.163 0.000 0.312 63 V C 0.149 176.312 176.094 0.116 0.000 1.157 63 V CA -0.540 61.816 62.300 0.095 0.000 1.041 63 V CB 1.424 33.292 31.823 0.075 0.000 1.071 63 V HN 1.343 nan 8.190 nan 0.000 0.441 64 N N 0.075 118.820 118.700 0.076 0.000 2.696 64 N HA -0.147 4.495 4.740 -0.163 0.000 0.256 64 N C -0.691 174.879 175.510 0.099 0.000 1.031 64 N CA 1.014 54.106 53.050 0.071 0.000 0.730 64 N CB -1.011 37.513 38.487 0.061 0.000 0.894 64 N HN 0.936 nan 8.380 nan 0.000 0.544 65 V N 1.123 121.090 119.914 0.088 0.000 2.432 65 V HA 0.504 4.527 4.120 -0.163 0.000 0.275 65 V C 0.795 176.930 176.094 0.068 0.000 1.043 65 V CA -0.097 62.265 62.300 0.103 0.000 0.925 65 V CB 1.728 33.577 31.823 0.044 0.000 0.985 65 V HN 0.380 nan 8.190 nan 0.000 0.466 66 T N 3.804 118.407 114.554 0.081 0.000 2.861 66 T HA 0.454 4.706 4.350 -0.163 0.000 0.287 66 T C -0.281 174.454 174.700 0.057 0.000 1.003 66 T CA -0.464 61.674 62.100 0.063 0.000 0.977 66 T CB 1.835 70.737 68.868 0.056 0.000 0.996 66 T HN 0.317 nan 8.240 nan 0.000 0.448 67 V N 3.777 123.726 119.914 0.060 0.000 2.655 67 V HA 0.081 4.103 4.120 -0.163 0.000 0.300 67 V C 1.136 177.259 176.094 0.048 0.000 1.044 67 V CA 0.244 62.558 62.300 0.024 0.000 1.095 67 V CB 1.071 32.885 31.823 -0.015 0.000 0.952 67 V HN 0.837 nan 8.190 nan 0.000 0.485 68 V N 3.284 123.212 119.914 0.023 0.000 2.484 68 V HA 0.147 4.169 4.120 -0.163 0.000 0.236 68 V C 0.658 176.763 176.094 0.017 0.000 1.062 68 V CA 0.753 63.069 62.300 0.027 0.000 1.081 68 V CB -0.010 31.827 31.823 0.023 0.000 0.751 68 V HN 0.898 nan 8.190 nan 0.000 0.484 69 E N 1.025 121.219 120.200 -0.009 0.000 2.182 69 E HA 0.353 4.605 4.350 -0.163 0.000 0.258 69 E C -2.716 173.835 176.600 -0.082 0.000 0.879 69 E CA -2.063 54.323 56.400 -0.024 0.000 0.754 69 E CB 2.030 31.720 29.700 -0.015 0.000 1.162 69 E HN 0.314 nan 8.360 nan 0.000 0.419 70 P HA -0.013 nan 4.420 nan 0.000 0.269 70 P C -0.697 176.515 177.300 -0.146 0.000 1.215 70 P CA -0.186 62.767 63.100 -0.245 0.000 0.780 70 P CB 0.598 32.103 31.700 -0.326 0.000 0.898 71 A N 3.017 125.745 122.820 -0.154 0.000 2.540 71 A HA 0.075 4.298 4.320 -0.163 0.000 0.239 71 A C 0.180 177.726 177.584 -0.063 0.000 1.061 71 A CA 0.152 52.135 52.037 -0.089 0.000 0.758 71 A CB -0.307 18.641 19.000 -0.087 0.000 0.991 71 A HN 0.421 nan 8.150 nan 0.000 0.502 72 R N 2.509 122.987 120.500 -0.037 0.000 4.017 72 R HA 0.246 4.488 4.340 -0.163 0.000 0.272 72 R C 0.336 176.626 176.300 -0.016 0.000 1.516 72 R CA -0.295 55.792 56.100 -0.022 0.000 1.519 72 R CB -0.441 29.851 30.300 -0.013 0.000 1.422 72 R HN 0.771 nan 8.270 nan 0.000 0.719 73 R N 0.000 120.487 120.500 -0.021 0.000 2.786 73 R HA 0.000 4.242 4.340 -0.163 0.000 0.208 73 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 73 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535