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 1zud_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQILFNDQAM QCAAGQTVHE LLEQLDQRQA GAALAINQQI VPREQWAQHI DATA SEQUENCE VQDGDQILLF QVIAGG 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 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 Q N 1.560 121.367 119.800 0.011 0.000 2.337 2 Q HA 0.830 5.169 4.340 -0.002 0.000 0.266 2 Q C -1.198 174.817 176.000 0.025 0.000 1.023 2 Q CA -0.533 55.279 55.803 0.015 0.000 0.829 2 Q CB 2.950 31.696 28.738 0.013 0.000 1.306 2 Q HN 0.652 nan 8.270 nan 0.000 0.449 3 I N -1.700 118.892 120.570 0.035 0.000 3.264 3 I HA 0.610 4.778 4.170 -0.002 0.000 0.315 3 I C -1.473 174.684 176.117 0.066 0.000 1.154 3 I CA -1.395 59.937 61.300 0.053 0.000 0.962 3 I CB 1.726 39.772 38.000 0.076 0.000 1.265 3 I HN 0.337 nan 8.210 nan 0.000 0.463 4 L N 2.295 123.560 121.223 0.070 0.000 2.313 4 L HA 0.567 4.905 4.340 -0.002 0.000 0.283 4 L C -1.555 175.382 176.870 0.111 0.000 1.013 4 L CA -0.230 54.651 54.840 0.069 0.000 0.816 4 L CB 1.373 43.447 42.059 0.026 0.000 1.236 4 L HN 0.575 nan 8.230 nan 0.000 0.419 5 F N 5.547 125.488 119.950 -0.014 0.000 2.500 5 F HA 0.413 4.938 4.527 -0.003 0.000 0.349 5 F C 0.362 176.156 175.800 -0.010 0.000 1.127 5 F CA -0.534 57.454 58.000 -0.019 0.000 0.998 5 F CB 0.517 39.499 39.000 -0.029 0.000 1.237 5 F HN 0.623 nan 8.300 nan 0.000 0.439 6 N N 5.018 123.481 118.700 -0.395 0.000 2.727 6 N HA -0.232 4.507 4.740 -0.002 0.000 0.251 6 N C -0.224 175.250 175.510 -0.059 0.000 1.040 6 N CA 1.477 54.394 53.050 -0.222 0.000 0.712 6 N CB -0.889 37.501 38.487 -0.162 0.000 0.912 6 N HN 0.866 nan 8.380 nan 0.000 0.545 7 D N -2.707 117.661 120.400 -0.054 0.000 2.978 7 D HA -0.218 4.420 4.640 -0.002 0.000 0.205 7 D C -0.163 176.146 176.300 0.014 0.000 1.093 7 D CA 1.270 55.259 54.000 -0.019 0.000 1.006 7 D CB -0.566 40.220 40.800 -0.024 0.000 1.116 7 D HN 0.587 nan 8.370 nan 0.000 0.419 8 Q N -0.102 119.726 119.800 0.047 0.000 2.282 8 Q HA 0.668 5.007 4.340 -0.002 0.000 0.260 8 Q C 0.047 176.091 176.000 0.074 0.000 0.964 8 Q CA -0.346 55.494 55.803 0.061 0.000 0.880 8 Q CB 2.019 30.804 28.738 0.079 0.000 1.286 8 Q HN 0.223 nan 8.270 nan 0.000 0.445 9 A N 3.602 126.451 122.820 0.048 0.000 2.462 9 A HA 0.506 4.825 4.320 -0.002 0.000 0.243 9 A C 0.087 177.697 177.584 0.043 0.000 1.076 9 A CA 0.096 52.159 52.037 0.044 0.000 0.773 9 A CB 0.000 19.016 19.000 0.026 0.000 1.010 9 A HN 0.806 nan 8.150 nan 0.000 0.493 10 M N 1.015 120.640 119.600 0.041 0.000 2.520 10 M HA 0.506 4.984 4.480 -0.002 0.000 0.280 10 M C -1.445 174.858 176.300 0.005 0.000 1.232 10 M CA -0.594 54.715 55.300 0.015 0.000 0.892 10 M CB 1.650 34.252 32.600 0.002 0.000 1.728 10 M HN 0.552 nan 8.290 nan 0.000 0.475 11 Q N 1.665 121.457 119.800 -0.014 0.000 2.266 11 Q HA 0.769 5.107 4.340 -0.002 0.000 0.261 11 Q C -0.945 175.038 176.000 -0.029 0.000 0.985 11 Q CA -0.632 55.162 55.803 -0.014 0.000 0.873 11 Q CB 2.663 31.392 28.738 -0.014 0.000 1.306 11 Q HN 1.047 nan 8.270 nan 0.000 0.447 12 C N -1.644 117.642 119.300 -0.023 0.000 3.311 12 C HA 0.864 5.323 4.460 -0.002 0.000 0.325 12 C C -0.003 174.975 174.990 -0.019 0.000 1.352 12 C CA -1.175 57.823 59.018 -0.033 0.000 1.308 12 C CB 0.499 28.212 27.740 -0.045 0.000 1.619 12 C HN 0.973 nan 8.230 nan 0.000 0.469 13 A N 1.196 124.004 122.820 -0.021 0.000 2.448 13 A HA 0.616 4.935 4.320 -0.002 0.000 0.239 13 A C 0.691 178.272 177.584 -0.005 0.000 1.080 13 A CA 0.549 52.579 52.037 -0.012 0.000 0.779 13 A CB -0.280 18.713 19.000 -0.012 0.000 1.026 13 A HN 2.458 nan 8.150 nan 0.000 0.499 14 A N -0.016 122.803 122.820 -0.001 0.000 2.271 14 A HA 0.590 4.909 4.320 -0.002 0.000 0.288 14 A C 1.463 179.049 177.584 0.004 0.000 1.094 14 A CA 0.326 52.364 52.037 0.002 0.000 0.828 14 A CB -0.294 18.707 19.000 0.002 0.000 1.091 14 A HN 2.752 nan 8.150 nan 0.000 0.493 15 G N -0.611 108.192 108.800 0.006 0.000 2.155 15 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.257 15 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.257 15 G C 0.155 175.063 174.900 0.014 0.000 0.983 15 G CA 0.777 45.881 45.100 0.007 0.000 0.676 15 G HN 0.890 nan 8.290 nan 0.000 0.528 16 Q N 0.550 120.360 119.800 0.017 0.000 2.230 16 Q HA 0.561 4.900 4.340 -0.002 0.000 0.248 16 Q C 0.846 176.873 176.000 0.046 0.000 0.915 16 Q CA 0.118 55.936 55.803 0.026 0.000 0.900 16 Q CB 1.222 29.966 28.738 0.011 0.000 1.229 16 Q HN 0.486 nan 8.270 nan 0.000 0.439 17 T N -2.577 112.020 114.554 0.071 0.000 2.881 17 T HA 0.208 4.557 4.350 -0.002 0.000 0.278 17 T C 1.279 176.041 174.700 0.103 0.000 0.982 17 T CA -0.830 61.337 62.100 0.112 0.000 0.989 17 T CB 0.761 69.723 68.868 0.156 0.000 1.058 17 T HN 0.301 nan 8.240 nan 0.000 0.529 18 V N 0.987 120.977 119.914 0.127 0.000 2.332 18 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 18 V C 2.501 178.600 176.094 0.008 0.000 1.055 18 V CA 2.556 64.856 62.300 0.001 0.000 1.038 18 V CB -1.423 30.315 31.823 -0.142 0.000 0.651 18 V HN 1.115 nan 8.190 nan 0.000 0.450 19 H N 0.767 119.890 119.070 0.088 0.000 2.319 19 H HA -0.187 4.370 4.556 0.001 0.000 0.299 19 H C 2.252 177.607 175.328 0.046 0.000 1.092 19 H CA 2.351 58.466 56.048 0.112 0.000 1.302 19 H CB -0.071 29.785 29.762 0.156 0.000 1.373 19 H HN 0.552 nan 8.280 nan 0.000 0.497 20 E N -0.201 120.007 120.200 0.012 0.000 2.077 20 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 20 E C 2.221 178.749 176.600 -0.120 0.000 0.989 20 E CA 1.009 57.371 56.400 -0.063 0.000 0.800 20 E CB -0.128 29.597 29.700 0.042 0.000 0.746 20 E HN 0.383 nan 8.360 nan 0.000 0.452 21 L N 1.153 122.321 121.223 -0.092 0.000 2.017 21 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 21 L C 2.057 178.817 176.870 -0.182 0.000 1.073 21 L CA 1.559 56.325 54.840 -0.123 0.000 0.745 21 L CB -0.311 41.693 42.059 -0.092 0.000 0.894 21 L HN 0.107 nan 8.230 nan 0.000 0.432 22 L N -0.808 120.302 121.223 -0.189 0.000 2.083 22 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 22 L C 2.633 179.391 176.870 -0.186 0.000 1.083 22 L CA 0.960 55.689 54.840 -0.186 0.000 0.752 22 L CB -0.771 41.189 42.059 -0.164 0.000 0.899 22 L HN 0.318 nan 8.230 nan 0.000 0.433 23 E N -0.043 120.011 120.200 -0.244 0.000 2.051 23 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 23 E C 2.137 178.652 176.600 -0.141 0.000 0.991 23 E CA 1.117 57.392 56.400 -0.209 0.000 0.799 23 E CB -0.097 29.438 29.700 -0.274 0.000 0.748 23 E HN 0.349 nan 8.360 nan 0.000 0.449 24 Q N 0.700 120.415 119.800 -0.142 0.000 2.096 24 Q HA -0.062 4.276 4.340 -0.002 0.000 0.204 24 Q C 2.044 177.964 176.000 -0.133 0.000 0.982 24 Q CA 1.130 56.862 55.803 -0.119 0.000 0.850 24 Q CB -0.239 28.428 28.738 -0.118 0.000 0.901 24 Q HN 0.251 nan 8.270 nan 0.000 0.422 25 L N -0.212 120.903 121.223 -0.179 0.000 2.599 25 L HA 0.059 4.398 4.340 -0.002 0.000 0.230 25 L C 0.095 176.886 176.870 -0.132 0.000 1.141 25 L CA 0.350 55.071 54.840 -0.199 0.000 0.877 25 L CB -0.207 41.649 42.059 -0.339 0.000 1.009 25 L HN 0.284 nan 8.230 nan 0.000 0.447 26 D N 0.208 120.546 120.400 -0.104 0.000 2.772 26 D HA -0.161 4.478 4.640 -0.002 0.000 0.233 26 D C 0.109 176.381 176.300 -0.046 0.000 1.143 26 D CA 0.541 54.502 54.000 -0.065 0.000 0.700 26 D CB -0.055 40.715 40.800 -0.050 0.000 1.076 26 D HN 0.182 nan 8.370 nan 0.000 0.430 27 Q N 0.492 120.260 119.800 -0.054 0.000 2.241 27 Q HA 0.270 4.608 4.340 -0.002 0.000 0.254 27 Q C 0.431 176.439 176.000 0.013 0.000 0.917 27 Q CA -0.418 55.378 55.803 -0.013 0.000 0.919 27 Q CB 1.565 30.299 28.738 -0.005 0.000 1.237 27 Q HN 0.371 nan 8.270 nan 0.000 0.434 28 R N 2.100 122.622 120.500 0.036 0.000 2.438 28 R HA 0.088 4.426 4.340 -0.002 0.000 0.287 28 R C 0.285 176.648 176.300 0.105 0.000 1.077 28 R CA 0.280 56.415 56.100 0.058 0.000 1.034 28 R CB 0.646 30.974 30.300 0.046 0.000 0.993 28 R HN 0.661 nan 8.270 nan 0.000 0.459 29 Q N 2.203 122.093 119.800 0.150 0.000 2.339 29 Q HA 0.138 4.476 4.340 -0.002 0.000 0.205 29 Q C 0.325 176.421 176.000 0.160 0.000 0.925 29 Q CA 0.552 56.518 55.803 0.271 0.000 0.898 29 Q CB 0.415 29.367 28.738 0.356 0.000 1.013 29 Q HN 0.734 nan 8.270 nan 0.000 0.504 30 A N 0.723 123.592 122.820 0.081 0.000 2.520 30 A HA 0.377 4.696 4.320 -0.002 0.000 0.245 30 A C 1.182 178.783 177.584 0.029 0.000 1.072 30 A CA 0.777 52.832 52.037 0.031 0.000 0.761 30 A CB -0.461 18.553 19.000 0.023 0.000 1.004 30 A HN 0.526 nan 8.150 nan 0.000 0.499 31 G N 0.589 109.392 108.800 0.004 0.000 2.168 31 G HA2 0.149 4.108 3.960 -0.002 0.000 0.263 31 G HA3 0.149 4.108 3.960 -0.002 0.000 0.263 31 G C 0.437 175.334 174.900 -0.005 0.000 0.977 31 G CA 0.690 45.791 45.100 0.001 0.000 0.659 31 G HN 2.212 nan 8.290 nan 0.000 0.533 32 A N -0.753 122.078 122.820 0.019 0.000 2.337 32 A HA 1.089 5.408 4.320 -0.002 0.000 0.331 32 A C 0.213 177.795 177.584 -0.003 0.000 1.137 32 A CA 0.512 52.547 52.037 -0.004 0.000 0.807 32 A CB 1.784 20.842 19.000 0.096 0.000 1.250 32 A HN 2.065 nan 8.150 nan 0.000 0.468 33 A N 0.339 122.960 122.820 -0.332 0.000 2.469 33 A HA 0.826 5.145 4.320 -0.002 0.000 0.299 33 A C -1.304 176.043 177.584 -0.395 0.000 1.098 33 A CA -0.485 51.394 52.037 -0.263 0.000 0.737 33 A CB 1.372 20.088 19.000 -0.474 0.000 1.312 33 A HN 1.668 nan 8.150 nan 0.000 0.414 34 L N 0.544 121.778 121.223 0.018 0.000 2.422 34 L HA 0.866 5.205 4.340 -0.002 0.000 0.264 34 L C -0.303 176.618 176.870 0.085 0.000 0.984 34 L CA -0.230 54.570 54.840 -0.066 0.000 0.819 34 L CB 1.973 43.806 42.059 -0.376 0.000 1.330 34 L HN 1.095 nan 8.230 nan 0.000 0.410 35 A N 5.407 128.287 122.820 0.099 0.000 2.374 35 A HA 0.843 5.161 4.320 -0.002 0.000 0.317 35 A C -1.165 176.414 177.584 -0.009 0.000 1.094 35 A CA -0.517 51.570 52.037 0.084 0.000 0.765 35 A CB 1.185 20.264 19.000 0.132 0.000 1.268 35 A HN 0.651 nan 8.150 nan 0.000 0.438 36 I N 1.962 122.525 120.570 -0.012 0.000 2.447 36 I HA 0.271 4.440 4.170 -0.002 0.000 0.287 36 I C -0.445 175.680 176.117 0.013 0.000 1.023 36 I CA -0.617 60.676 61.300 -0.011 0.000 1.083 36 I CB 1.678 39.677 38.000 -0.002 0.000 1.245 36 I HN 0.758 nan 8.210 nan 0.000 0.434 37 N N 5.290 123.994 118.700 0.007 0.000 2.727 37 N HA -0.238 4.501 4.740 -0.002 0.000 0.249 37 N C 0.115 175.630 175.510 0.008 0.000 1.048 37 N CA 0.881 53.938 53.050 0.011 0.000 0.714 37 N CB -0.856 37.647 38.487 0.026 0.000 0.959 37 N HN 0.716 nan 8.380 nan 0.000 0.544 38 Q N -3.214 116.586 119.800 -0.000 0.000 2.460 38 Q HA -0.231 4.108 4.340 -0.002 0.000 0.248 38 Q C -0.457 175.552 176.000 0.015 0.000 0.847 38 Q CA 1.490 57.292 55.803 -0.002 0.000 1.214 38 Q CB -1.274 27.459 28.738 -0.009 0.000 1.523 38 Q HN 0.726 nan 8.270 nan 0.000 0.602 39 Q N 0.020 119.837 119.800 0.028 0.000 2.337 39 Q HA 0.420 4.759 4.340 -0.002 0.000 0.270 39 Q C -0.335 175.698 176.000 0.054 0.000 1.043 39 Q CA -0.951 54.876 55.803 0.040 0.000 0.794 39 Q CB 1.476 30.238 28.738 0.040 0.000 1.281 39 Q HN 0.138 nan 8.270 nan 0.000 0.446 40 I N 2.453 123.069 120.570 0.077 0.000 2.752 40 I HA 0.017 4.186 4.170 -0.002 0.000 0.287 40 I C 0.181 176.344 176.117 0.077 0.000 1.188 40 I CA 0.291 61.655 61.300 0.106 0.000 1.427 40 I CB 0.570 38.640 38.000 0.117 0.000 1.365 40 I HN 0.295 nan 8.210 nan 0.000 0.585 41 V N 8.493 128.468 119.914 0.101 0.000 2.313 41 V HA 0.235 4.354 4.120 -0.002 0.000 0.278 41 V C -2.132 174.093 176.094 0.219 0.000 1.017 41 V CA -1.752 60.601 62.300 0.088 0.000 0.823 41 V CB 1.364 33.155 31.823 -0.054 0.000 1.010 41 V HN 0.621 nan 8.190 nan 0.000 0.443 42 P HA 0.090 nan 4.420 nan 0.000 0.264 42 P C 0.825 177.944 177.300 -0.303 0.000 1.183 42 P CA 0.121 63.185 63.100 -0.060 0.000 0.763 42 P CB 0.644 32.312 31.700 -0.054 0.000 0.807 43 R N 3.267 123.346 120.500 -0.700 0.000 2.139 43 R HA -0.220 4.119 4.340 -0.002 0.000 0.243 43 R C 1.882 177.660 176.300 -0.870 0.000 1.145 43 R CA 1.874 57.011 56.100 -1.604 0.000 0.976 43 R CB -0.234 29.276 30.300 -1.318 0.000 0.866 43 R HN 0.621 nan 8.270 nan 0.000 0.449 44 E N -0.379 119.564 120.200 -0.428 0.000 2.401 44 E HA -0.234 4.114 4.350 -0.002 0.000 0.199 44 E C 1.144 177.676 176.600 -0.113 0.000 1.023 44 E CA 1.053 57.319 56.400 -0.224 0.000 0.859 44 E CB 0.022 29.637 29.700 -0.141 0.000 0.780 44 E HN 0.490 nan 8.360 nan 0.000 0.523 45 Q N -0.815 118.941 119.800 -0.073 0.000 2.282 45 Q HA 0.044 4.382 4.340 -0.002 0.000 0.206 45 Q C 0.795 176.968 176.000 0.288 0.000 0.878 45 Q CA -0.156 55.715 55.803 0.113 0.000 0.944 45 Q CB 0.208 29.048 28.738 0.170 0.000 1.100 45 Q HN 0.388 nan 8.270 nan 0.000 0.509 46 W N 0.566 121.901 121.300 0.059 0.000 2.392 46 W HA 0.005 4.663 4.660 -0.003 0.000 0.279 46 W C 2.066 178.663 176.519 0.129 0.000 1.225 46 W CA 0.832 58.234 57.345 0.095 0.000 1.233 46 W CB -0.762 28.750 29.460 0.086 0.000 1.122 46 W HN 0.169 nan 8.180 nan 0.000 0.561 47 A N -0.296 122.689 122.820 0.276 0.000 2.121 47 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 47 A C 1.938 179.601 177.584 0.132 0.000 1.154 47 A CA 1.299 53.423 52.037 0.144 0.000 0.679 47 A CB -0.297 18.697 19.000 -0.010 0.000 0.795 47 A HN 0.407 nan 8.150 nan 0.000 0.458 48 Q N -2.197 117.696 119.800 0.155 0.000 2.280 48 Q HA 0.072 4.410 4.340 -0.002 0.000 0.244 48 Q C -0.272 175.805 176.000 0.128 0.000 0.847 48 Q CA -0.216 55.655 55.803 0.113 0.000 0.945 48 Q CB 0.315 29.100 28.738 0.078 0.000 1.115 48 Q HN 0.816 nan 8.270 nan 0.000 0.513 49 H N 1.691 120.831 119.070 0.117 0.000 3.082 49 H HA 0.038 4.592 4.556 -0.003 0.000 0.275 49 H C -0.290 175.082 175.328 0.074 0.000 1.032 49 H CA 0.035 56.144 56.048 0.102 0.000 1.477 49 H CB 0.272 30.118 29.762 0.140 0.000 1.520 49 H HN -0.008 nan 8.280 nan 0.000 0.521 50 I N 6.774 127.276 120.570 -0.113 0.000 2.441 50 I HA -0.004 4.165 4.170 -0.002 0.000 0.287 50 I C 0.107 176.240 176.117 0.027 0.000 1.049 50 I CA -0.344 60.940 61.300 -0.026 0.000 1.381 50 I CB 0.947 38.912 38.000 -0.058 0.000 1.409 50 I HN 0.357 nan 8.210 nan 0.000 0.523 51 V N 7.597 127.557 119.914 0.076 0.000 2.488 51 V HA 0.144 4.262 4.120 -0.002 0.000 0.277 51 V C 0.438 176.560 176.094 0.047 0.000 1.046 51 V CA -0.563 61.790 62.300 0.088 0.000 0.986 51 V CB 0.813 32.678 31.823 0.070 0.000 0.989 51 V HN 0.686 nan 8.190 nan 0.000 0.475 52 Q N 2.228 122.058 119.800 0.049 0.000 2.274 52 Q HA 0.347 4.686 4.340 -0.002 0.000 0.260 52 Q C -0.519 175.499 176.000 0.030 0.000 0.974 52 Q CA -0.897 54.923 55.803 0.030 0.000 0.876 52 Q CB 2.004 30.756 28.738 0.024 0.000 1.297 52 Q HN 0.818 nan 8.270 nan 0.000 0.446 53 D N 0.321 120.734 120.400 0.021 0.000 2.648 53 D HA 0.036 4.674 4.640 -0.002 0.000 0.229 53 D C 0.959 177.272 176.300 0.022 0.000 1.119 53 D CA 2.139 56.151 54.000 0.019 0.000 0.850 53 D CB 0.168 40.976 40.800 0.013 0.000 1.169 53 D HN 0.761 nan 8.370 nan 0.000 0.489 54 G N 2.825 111.639 108.800 0.024 0.000 2.148 54 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.254 54 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.254 54 G C 0.022 174.939 174.900 0.028 0.000 0.981 54 G CA 0.142 45.255 45.100 0.023 0.000 0.670 54 G HN 0.673 nan 8.290 nan 0.000 0.528 55 D N 0.791 121.212 120.400 0.036 0.000 2.372 55 D HA 0.415 5.054 4.640 -0.002 0.000 0.243 55 D C 0.796 177.115 176.300 0.032 0.000 1.121 55 D CA 0.400 54.424 54.000 0.040 0.000 0.898 55 D CB 0.553 41.387 40.800 0.056 0.000 1.202 55 D HN 0.465 nan 8.370 nan 0.000 0.428 56 Q N 1.772 121.581 119.800 0.016 0.000 2.372 56 Q HA 0.488 4.827 4.340 -0.002 0.000 0.259 56 Q C -0.380 175.599 176.000 -0.035 0.000 0.993 56 Q CA -0.375 55.424 55.803 -0.006 0.000 0.854 56 Q CB 1.620 30.350 28.738 -0.012 0.000 1.231 56 Q HN 0.352 nan 8.270 nan 0.000 0.462 57 I N 3.303 123.831 120.570 -0.071 0.000 2.493 57 I HA 0.467 4.636 4.170 -0.002 0.000 0.298 57 I C -0.569 175.337 176.117 -0.352 0.000 0.998 57 I CA -0.906 60.296 61.300 -0.162 0.000 1.137 57 I CB 1.478 39.416 38.000 -0.102 0.000 1.310 57 I HN 0.368 nan 8.210 nan 0.000 0.445 58 L N 6.291 127.348 121.223 -0.277 0.000 2.385 58 L HA 0.550 4.889 4.340 -0.002 0.000 0.273 58 L C -1.150 175.628 176.870 -0.152 0.000 0.990 58 L CA -0.756 53.944 54.840 -0.233 0.000 0.821 58 L CB 2.271 44.316 42.059 -0.023 0.000 1.279 58 L HN 0.381 nan 8.230 nan 0.000 0.412 59 L N 4.998 126.078 121.223 -0.238 0.000 2.349 59 L HA 0.707 5.046 4.340 -0.002 0.000 0.278 59 L C -1.028 175.875 176.870 0.054 0.000 0.996 59 L CA -0.136 54.614 54.840 -0.150 0.000 0.825 59 L CB 1.211 43.187 42.059 -0.139 0.000 1.243 59 L HN 0.411 nan 8.230 nan 0.000 0.412 60 F N 1.709 121.636 119.950 -0.038 0.000 2.643 60 F HA 0.716 5.243 4.527 -0.001 0.000 0.314 60 F C -0.751 175.069 175.800 0.033 0.000 1.096 60 F CA -0.924 57.071 58.000 -0.008 0.000 0.953 60 F CB 1.124 40.110 39.000 -0.023 0.000 1.345 60 F HN 0.360 nan 8.300 nan 0.000 0.468 61 Q N 1.229 121.109 119.800 0.133 0.000 2.226 61 Q HA 0.457 4.795 4.340 -0.002 0.000 0.256 61 Q C -0.639 175.432 176.000 0.119 0.000 0.962 61 Q CA -1.055 54.782 55.803 0.056 0.000 0.887 61 Q CB 3.088 31.864 28.738 0.065 0.000 1.282 61 Q HN 0.789 nan 8.270 nan 0.000 0.449 62 V N 2.573 122.524 119.914 0.060 0.000 2.740 62 V HA 0.180 4.298 4.120 -0.002 0.000 0.303 62 V C -0.273 175.869 176.094 0.079 0.000 1.054 62 V CA 0.194 62.544 62.300 0.084 0.000 1.106 62 V CB 0.326 32.173 31.823 0.040 0.000 0.957 62 V HN 0.560 nan 8.190 nan 0.000 0.486 63 I N 6.166 126.785 120.570 0.082 0.000 2.378 63 I HA 0.512 4.680 4.170 -0.002 0.000 0.291 63 I C 0.717 176.860 176.117 0.043 0.000 0.992 63 I CA -0.189 61.146 61.300 0.057 0.000 1.154 63 I CB 1.735 39.768 38.000 0.054 0.000 1.315 63 I HN 0.724 nan 8.210 nan 0.000 0.448 64 A N 4.631 127.471 122.820 0.032 0.000 2.324 64 A HA 0.440 4.759 4.320 -0.002 0.000 0.220 64 A C 1.070 178.666 177.584 0.019 0.000 1.209 64 A CA 0.111 52.162 52.037 0.024 0.000 0.918 64 A CB 0.003 19.015 19.000 0.020 0.000 0.959 64 A HN 0.736 nan 8.150 nan 0.000 0.507 65 G N -0.797 108.015 108.800 0.019 0.000 2.667 65 G HA2 0.501 4.460 3.960 -0.002 0.000 0.250 65 G HA3 0.501 4.460 3.960 -0.002 0.000 0.250 65 G C 0.239 175.147 174.900 0.013 0.000 1.212 65 G CA 0.329 45.437 45.100 0.015 0.000 0.874 65 G HN 1.075 nan 8.290 nan 0.000 0.561 66 G N 0.000 108.806 108.800 0.010 0.000 5.446 66 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 66 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 66 G CA 0.000 45.105 45.100 0.008 0.000 0.502 66 G HN 0.000 nan 8.290 nan 0.000 0.925