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 1iqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKYTIVDKET CIACGACGAA APDIYDYDED GIAYVTLDDN QGIVEVPDIL DATA SEQUENCE IDDMMDAFEG CPTDSIKVAD EPFDGDPNKF E 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.189 177.300 -0.184 0.000 1.155 1 P CA 0.000 63.009 63.100 -0.151 0.000 0.800 1 P CB 0.000 31.595 31.700 -0.175 0.000 0.726 2 K N 0.250 120.441 120.400 -0.348 0.000 2.422 2 K HA 0.638 4.958 4.320 -0.001 0.000 0.251 2 K C -1.279 175.016 176.600 -0.508 0.000 0.933 2 K CA -0.395 55.723 56.287 -0.280 0.000 0.798 2 K CB 2.118 34.520 32.500 -0.164 0.000 1.238 2 K HN 0.538 nan 8.250 nan 0.000 0.428 3 Y N -0.661 119.667 120.300 0.046 0.000 2.536 3 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 3 Y C 0.529 176.588 175.900 0.265 0.000 1.000 3 Y CA -0.729 57.468 58.100 0.162 0.000 1.051 3 Y CB 2.600 41.207 38.460 0.245 0.000 1.259 3 Y HN 0.515 nan 8.280 nan 0.000 0.468 4 T N 2.750 117.497 114.554 0.322 0.000 2.868 4 T HA 0.789 5.139 4.350 -0.001 0.000 0.306 4 T C -1.890 172.784 174.700 -0.043 0.000 1.224 4 T CA -0.495 61.692 62.100 0.144 0.000 1.012 4 T CB 1.246 70.185 68.868 0.118 0.000 1.221 4 T HN 0.677 nan 8.240 nan 0.000 0.499 5 I N 2.008 122.466 120.570 -0.186 0.000 2.882 5 I HA 0.617 4.787 4.170 -0.001 0.000 0.298 5 I C -1.635 174.432 176.117 -0.083 0.000 1.462 5 I CA -0.850 60.316 61.300 -0.223 0.000 1.000 5 I CB 2.026 39.672 38.000 -0.590 0.000 1.340 5 I HN 0.476 nan 8.210 nan 0.000 0.462 6 V N 4.225 124.144 119.914 0.008 0.000 2.427 6 V HA 0.286 4.406 4.120 -0.001 0.000 0.286 6 V C -0.396 175.706 176.094 0.012 0.000 1.034 6 V CA -0.421 61.904 62.300 0.042 0.000 0.893 6 V CB 1.429 33.315 31.823 0.104 0.000 0.982 6 V HN 0.604 nan 8.190 nan 0.000 0.452 7 D N 4.152 124.561 120.400 0.013 0.000 2.383 7 D HA 0.116 4.756 4.640 -0.001 0.000 0.245 7 D C 1.120 177.441 176.300 0.035 0.000 1.263 7 D CA 0.062 54.075 54.000 0.023 0.000 0.936 7 D CB 0.781 41.601 40.800 0.032 0.000 1.053 7 D HN 0.487 nan 8.370 nan 0.000 0.507 8 K N 2.108 122.533 120.400 0.040 0.000 2.362 8 K HA -0.087 4.233 4.320 -0.001 0.000 0.200 8 K C 1.262 177.884 176.600 0.037 0.000 1.046 8 K CA 0.598 56.914 56.287 0.049 0.000 0.952 8 K CB 0.459 32.988 32.500 0.049 0.000 0.753 8 K HN 0.389 nan 8.250 nan 0.000 0.466 9 E N 0.017 120.234 120.200 0.030 0.000 2.274 9 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 9 E C 1.848 178.462 176.600 0.023 0.000 0.996 9 E CA 1.447 57.861 56.400 0.024 0.000 0.840 9 E CB 0.067 29.780 29.700 0.022 0.000 0.772 9 E HN 0.464 nan 8.360 nan 0.000 0.491 10 T N -2.784 111.785 114.554 0.026 0.000 3.001 10 T HA 0.079 4.428 4.350 -0.001 0.000 0.251 10 T C 1.224 175.936 174.700 0.020 0.000 1.040 10 T CA -0.312 61.800 62.100 0.021 0.000 0.985 10 T CB -0.506 68.374 68.868 0.021 0.000 1.011 10 T HN 0.090 nan 8.240 nan 0.000 0.509 11 C N 3.359 122.676 119.300 0.028 0.000 2.611 11 C HA 0.420 4.879 4.460 -0.001 0.000 0.416 11 C C 1.739 176.745 174.990 0.027 0.000 1.366 11 C CA -0.741 58.296 59.018 0.033 0.000 1.761 11 C CB -1.266 26.509 27.740 0.059 0.000 2.619 11 C HN 0.705 nan 8.230 nan 0.000 0.606 12 I N 4.031 124.611 120.570 0.018 0.000 3.941 12 I HA 0.426 4.596 4.170 -0.001 0.000 0.335 12 I C 1.077 177.196 176.117 0.003 0.000 1.402 12 I CA 0.413 61.717 61.300 0.007 0.000 1.112 12 I CB -0.546 37.452 38.000 -0.003 0.000 1.043 12 I HN 0.930 nan 8.210 nan 0.000 0.395 13 A N 1.633 124.464 122.820 0.018 0.000 2.734 13 A HA -0.245 4.075 4.320 -0.001 0.000 0.296 13 A C 1.288 178.837 177.584 -0.057 0.000 1.474 13 A CA 0.864 52.899 52.037 -0.004 0.000 0.735 13 A CB -2.422 16.571 19.000 -0.011 0.000 1.062 13 A HN 1.067 nan 8.150 nan 0.000 0.463 14 C N -2.006 117.271 119.300 -0.038 0.000 2.799 14 C HA 0.562 5.022 4.460 -0.001 0.000 0.267 14 C C 2.270 177.216 174.990 -0.073 0.000 1.257 14 C CA 0.709 59.697 59.018 -0.050 0.000 1.702 14 C CB -0.720 27.004 27.740 -0.027 0.000 1.934 14 C HN 2.675 nan 8.230 nan 0.000 0.594 15 G N 0.602 109.339 108.800 -0.104 0.000 2.168 15 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.263 15 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.263 15 G C 1.126 176.068 174.900 0.070 0.000 0.977 15 G CA 0.692 45.718 45.100 -0.124 0.000 0.659 15 G HN 1.360 nan 8.290 nan 0.000 0.533 16 A N -0.390 122.467 122.820 0.061 0.000 1.975 16 A HA 0.227 4.547 4.320 -0.001 0.000 0.215 16 A C 2.754 180.363 177.584 0.042 0.000 1.170 16 A CA 2.286 54.344 52.037 0.036 0.000 0.656 16 A CB -0.914 18.082 19.000 -0.008 0.000 0.821 16 A HN 1.619 nan 8.150 nan 0.000 0.449 17 C N -1.659 117.657 119.300 0.027 0.000 2.457 17 C HA 0.228 4.688 4.460 -0.001 0.000 0.278 17 C C 2.655 177.666 174.990 0.035 0.000 1.309 17 C CA 0.423 59.379 59.018 -0.104 0.000 1.735 17 C CB -1.572 25.908 27.740 -0.433 0.000 1.992 17 C HN 0.484 nan 8.230 nan 0.000 0.493 18 G N 0.646 109.521 108.800 0.125 0.000 2.443 18 G HA2 0.170 4.130 3.960 -0.001 0.000 0.219 18 G HA3 0.170 4.130 3.960 -0.001 0.000 0.219 18 G C 1.879 176.853 174.900 0.122 0.000 1.131 18 G CA 0.991 46.153 45.100 0.103 0.000 0.775 18 G HN 0.803 nan 8.290 nan 0.000 0.547 19 A N 1.034 123.929 122.820 0.125 0.000 1.897 19 A HA 0.425 4.744 4.320 -0.001 0.000 0.215 19 A C 2.748 180.368 177.584 0.060 0.000 1.181 19 A CA 1.861 53.946 52.037 0.080 0.000 0.620 19 A CB -0.593 18.444 19.000 0.062 0.000 0.821 19 A HN 0.624 nan 8.150 nan 0.000 0.443 20 A N -0.964 121.891 122.820 0.058 0.000 1.968 20 A HA 0.448 4.768 4.320 -0.001 0.000 0.217 20 A C 1.365 178.996 177.584 0.079 0.000 1.169 20 A CA 1.575 53.644 52.037 0.054 0.000 0.638 20 A CB -0.341 18.681 19.000 0.036 0.000 0.812 20 A HN 1.387 nan 8.150 nan 0.000 0.446 21 A N -0.999 121.893 122.820 0.119 0.000 3.409 21 A HA 0.556 4.875 4.320 -0.001 0.000 0.282 21 A C -1.848 175.790 177.584 0.090 0.000 1.064 21 A CA -0.553 51.565 52.037 0.134 0.000 0.889 21 A CB 0.429 19.586 19.000 0.262 0.000 1.251 21 A HN 0.137 nan 8.150 nan 0.000 0.538 22 P HA -0.126 nan 4.420 nan 0.000 0.222 22 P C 0.307 177.572 177.300 -0.058 0.000 1.147 22 P CA 1.095 64.194 63.100 -0.001 0.000 0.790 22 P CB 0.254 31.961 31.700 0.012 0.000 0.780 23 D N -0.884 119.478 120.400 -0.065 0.000 2.349 23 D HA 0.106 4.746 4.640 -0.001 0.000 0.224 23 D C 1.765 177.957 176.300 -0.180 0.000 1.029 23 D CA 0.527 54.467 54.000 -0.100 0.000 0.879 23 D CB 0.437 41.195 40.800 -0.070 0.000 0.906 23 D HN 0.335 nan 8.370 nan 0.000 0.528 24 I N -1.334 119.076 120.570 -0.265 0.000 3.812 24 I HA 0.009 4.179 4.170 -0.001 0.000 0.292 24 I C -0.120 175.536 176.117 -0.769 0.000 1.206 24 I CA 0.119 61.097 61.300 -0.538 0.000 1.370 24 I CB 0.533 38.104 38.000 -0.715 0.000 1.328 24 I HN -0.217 nan 8.210 nan 0.000 0.453 25 Y N 0.865 121.012 120.300 -0.255 0.000 2.393 25 Y HA 0.561 5.111 4.550 -0.001 0.000 0.341 25 Y C -0.517 175.035 175.900 -0.582 0.000 0.988 25 Y CA -0.788 57.069 58.100 -0.404 0.000 1.078 25 Y CB 1.681 39.956 38.460 -0.309 0.000 1.203 25 Y HN -0.077 nan 8.280 nan 0.000 0.453 26 D N -0.209 119.753 120.400 -0.730 0.000 2.867 26 D HA 0.547 5.187 4.640 -0.001 0.000 0.308 26 D C -1.853 173.917 176.300 -0.884 0.000 1.202 26 D CA -0.529 52.974 54.000 -0.828 0.000 1.035 26 D CB 1.543 42.082 40.800 -0.435 0.000 1.427 26 D HN 0.373 nan 8.370 nan 0.000 0.570 27 Y N -0.218 120.172 120.300 0.151 0.000 2.524 27 Y HA 0.302 4.852 4.550 -0.001 0.000 0.347 27 Y C -0.160 175.936 175.900 0.327 0.000 1.005 27 Y CA -1.188 57.069 58.100 0.261 0.000 1.025 27 Y CB 1.297 39.833 38.460 0.127 0.000 1.275 27 Y HN 0.319 nan 8.280 nan 0.000 0.460 28 D N 0.121 120.747 120.400 0.376 0.000 2.414 28 D HA -0.014 4.625 4.640 -0.001 0.000 0.259 28 D C 0.898 177.287 176.300 0.148 0.000 1.269 28 D CA -0.208 53.892 54.000 0.166 0.000 1.028 28 D CB 0.513 41.347 40.800 0.057 0.000 1.093 28 D HN 0.835 nan 8.370 nan 0.000 0.545 29 E N -0.982 119.265 120.200 0.078 0.000 2.268 29 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 29 E C 0.258 176.887 176.600 0.048 0.000 0.995 29 E CA 0.974 57.410 56.400 0.059 0.000 0.836 29 E CB -0.215 29.505 29.700 0.033 0.000 0.763 29 E HN 0.324 nan 8.360 nan 0.000 0.491 30 D N 0.005 120.435 120.400 0.050 0.000 2.340 30 D HA 0.102 4.741 4.640 -0.001 0.000 0.217 30 D C 1.036 177.357 176.300 0.035 0.000 1.081 30 D CA 0.753 54.773 54.000 0.034 0.000 0.842 30 D CB 0.870 41.687 40.800 0.029 0.000 0.934 30 D HN 0.427 nan 8.370 nan 0.000 0.511 31 G N 0.977 109.816 108.800 0.065 0.000 2.179 31 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 31 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 31 G C 0.320 175.310 174.900 0.149 0.000 0.977 31 G CA -0.365 44.752 45.100 0.029 0.000 0.641 31 G HN 0.265 nan 8.290 nan 0.000 0.533 32 I N 1.808 122.488 120.570 0.185 0.000 2.471 32 I HA 0.502 4.671 4.170 -0.001 0.000 0.286 32 I C 1.255 177.571 176.117 0.332 0.000 1.079 32 I CA -0.175 61.247 61.300 0.203 0.000 1.398 32 I CB 0.524 38.599 38.000 0.126 0.000 1.403 32 I HN 0.368 nan 8.210 nan 0.000 0.530 33 A N 7.791 130.807 122.820 0.326 0.000 2.366 33 A HA 0.519 4.838 4.320 -0.001 0.000 0.249 33 A C -0.631 177.111 177.584 0.264 0.000 1.084 33 A CA 0.043 52.226 52.037 0.244 0.000 0.794 33 A CB 0.397 19.477 19.000 0.133 0.000 1.034 33 A HN 0.729 nan 8.150 nan 0.000 0.491 34 Y N -2.014 118.299 120.300 0.022 0.000 2.656 34 Y HA 0.567 5.117 4.550 -0.001 0.000 0.334 34 Y C -1.185 174.726 175.900 0.018 0.000 1.179 34 Y CA -1.524 56.595 58.100 0.032 0.000 1.050 34 Y CB 0.545 39.010 38.460 0.008 0.000 1.308 34 Y HN 0.401 nan 8.280 nan 0.000 0.456 35 V N 2.693 122.586 119.914 -0.036 0.000 2.408 35 V HA 0.169 4.289 4.120 -0.001 0.000 0.267 35 V C 1.041 177.005 176.094 -0.217 0.000 1.047 35 V CA 0.437 62.590 62.300 -0.245 0.000 0.937 35 V CB 0.879 32.614 31.823 -0.146 0.000 0.999 35 V HN 1.080 nan 8.190 nan 0.000 0.472 36 T N 2.235 116.547 114.554 -0.404 0.000 3.055 36 T HA -0.005 4.345 4.350 -0.001 0.000 0.265 36 T C 1.592 176.240 174.700 -0.087 0.000 1.111 36 T CA 0.615 62.585 62.100 -0.216 0.000 1.118 36 T CB -0.201 68.498 68.868 -0.281 0.000 0.909 36 T HN 0.423 nan 8.240 nan 0.000 0.501 37 L N 1.827 122.973 121.223 -0.129 0.000 2.187 37 L HA -0.028 4.312 4.340 -0.001 0.000 0.213 37 L C 1.291 178.155 176.870 -0.010 0.000 1.100 37 L CA 1.670 56.466 54.840 -0.074 0.000 0.765 37 L CB -0.388 41.615 42.059 -0.094 0.000 0.904 37 L HN 0.545 nan 8.230 nan 0.000 0.437 38 D N -4.512 115.900 120.400 0.020 0.000 2.848 38 D HA 0.027 4.667 4.640 -0.001 0.000 0.303 38 D C 0.064 176.410 176.300 0.077 0.000 1.665 38 D CA -0.317 53.715 54.000 0.053 0.000 0.807 38 D CB -0.573 40.268 40.800 0.068 0.000 1.288 38 D HN -0.049 nan 8.370 nan 0.000 0.441 39 D N 1.233 121.704 120.400 0.119 0.000 2.708 39 D HA -0.269 4.371 4.640 -0.001 0.000 0.236 39 D C 0.051 176.431 176.300 0.133 0.000 1.146 39 D CA 1.365 55.455 54.000 0.149 0.000 0.662 39 D CB -1.584 39.254 40.800 0.063 0.000 1.059 39 D HN 0.420 nan 8.370 nan 0.000 0.428 40 N N -1.160 117.636 118.700 0.161 0.000 2.747 40 N HA -0.227 4.513 4.740 -0.001 0.000 0.249 40 N C 0.472 176.018 175.510 0.062 0.000 1.107 40 N CA 1.347 54.466 53.050 0.115 0.000 0.707 40 N CB -0.389 38.187 38.487 0.148 0.000 1.054 40 N HN 0.388 nan 8.380 nan 0.000 0.555 41 Q N -0.824 119.017 119.800 0.068 0.000 2.384 41 Q HA 0.288 4.628 4.340 -0.001 0.000 0.207 41 Q C 1.389 177.459 176.000 0.117 0.000 0.904 41 Q CA 0.950 56.796 55.803 0.072 0.000 0.933 41 Q CB -0.010 28.767 28.738 0.065 0.000 1.077 41 Q HN 0.540 nan 8.270 nan 0.000 0.522 42 G N 2.527 111.409 108.800 0.136 0.000 2.295 42 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.287 42 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.287 42 G C 0.662 175.748 174.900 0.310 0.000 1.055 42 G CA 0.817 46.093 45.100 0.293 0.000 0.922 42 G HN 0.539 nan 8.290 nan 0.000 0.503 43 I N -4.425 116.288 120.570 0.239 0.000 4.403 43 I HA 0.479 4.648 4.170 -0.001 0.000 0.331 43 I C 0.383 176.690 176.117 0.316 0.000 1.327 43 I CA -0.358 61.055 61.300 0.189 0.000 1.175 43 I CB 0.652 38.708 38.000 0.093 0.000 1.165 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 V N 3.370 123.451 119.914 0.279 0.000 2.407 44 V HA 0.238 4.358 4.120 -0.001 0.000 0.278 44 V C 0.066 176.214 176.094 0.090 0.000 1.037 44 V CA -0.448 61.955 62.300 0.173 0.000 0.900 44 V CB 1.238 33.102 31.823 0.069 0.000 0.983 44 V HN 0.277 nan 8.190 nan 0.000 0.459 45 E N 3.204 123.369 120.200 -0.058 0.000 2.415 45 E HA 0.150 4.500 4.350 -0.001 0.000 0.263 45 E C -0.502 175.953 176.600 -0.241 0.000 0.995 45 E CA -0.349 55.803 56.400 -0.412 0.000 0.915 45 E CB 0.895 30.390 29.700 -0.342 0.000 0.951 45 E HN 0.449 nan 8.360 nan 0.000 0.449 46 V N 5.825 125.578 119.914 -0.269 0.000 2.529 46 V HA 0.031 4.151 4.120 -0.001 0.000 0.292 46 V C -1.898 174.114 176.094 -0.137 0.000 1.028 46 V CA -1.348 60.852 62.300 -0.166 0.000 1.074 46 V CB 0.129 31.864 31.823 -0.146 0.000 0.958 46 V HN 0.608 nan 8.190 nan 0.000 0.481 47 P HA 0.023 nan 4.420 nan 0.000 0.265 47 P C 0.428 177.685 177.300 -0.072 0.000 1.187 47 P CA 0.073 63.126 63.100 -0.078 0.000 0.766 47 P CB 0.482 32.145 31.700 -0.063 0.000 0.820 48 D N 1.887 122.249 120.400 -0.063 0.000 2.133 48 D HA -0.180 4.459 4.640 -0.001 0.000 0.195 48 D C 1.578 177.854 176.300 -0.040 0.000 0.997 48 D CA 1.346 55.314 54.000 -0.053 0.000 0.840 48 D CB -0.417 40.357 40.800 -0.043 0.000 0.947 48 D HN 0.305 nan 8.370 nan 0.000 0.452 49 I N 0.201 120.749 120.570 -0.036 0.000 2.756 49 I HA -0.119 4.051 4.170 -0.001 0.000 0.262 49 I C 1.722 177.824 176.117 -0.025 0.000 1.225 49 I CA 0.767 62.051 61.300 -0.027 0.000 1.472 49 I CB 0.109 38.095 38.000 -0.024 0.000 1.094 49 I HN -0.025 nan 8.210 nan 0.000 0.454 50 L N -0.609 120.594 121.223 -0.035 0.000 2.640 50 L HA 0.095 4.434 4.340 -0.001 0.000 0.230 50 L C 1.938 178.795 176.870 -0.022 0.000 1.123 50 L CA -0.249 54.572 54.840 -0.031 0.000 0.900 50 L CB -0.090 41.938 42.059 -0.053 0.000 1.146 50 L HN 0.118 nan 8.230 nan 0.000 0.484 51 I N 0.393 120.948 120.570 -0.027 0.000 2.226 51 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 51 I C 1.985 178.107 176.117 0.009 0.000 1.100 51 I CA 1.469 62.757 61.300 -0.020 0.000 1.374 51 I CB -0.655 37.324 38.000 -0.036 0.000 1.057 51 I HN 0.278 nan 8.210 nan 0.000 0.413 52 D N 0.941 121.348 120.400 0.011 0.000 2.117 52 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 52 D C 1.773 178.100 176.300 0.045 0.000 0.987 52 D CA 1.141 55.156 54.000 0.026 0.000 0.829 52 D CB -0.202 40.608 40.800 0.017 0.000 0.961 52 D HN 0.265 nan 8.370 nan 0.000 0.460 53 D N 0.058 120.483 120.400 0.042 0.000 2.117 53 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 53 D C 2.023 178.393 176.300 0.117 0.000 0.987 53 D CA 0.446 54.486 54.000 0.065 0.000 0.829 53 D CB -0.326 40.504 40.800 0.050 0.000 0.961 53 D HN 0.193 nan 8.370 nan 0.000 0.460 54 M N -0.308 119.361 119.600 0.115 0.000 2.082 54 M HA -0.205 4.275 4.480 -0.001 0.000 0.258 54 M C 1.671 178.092 176.300 0.203 0.000 1.069 54 M CA 1.357 56.770 55.300 0.187 0.000 1.102 54 M CB 0.026 32.682 32.600 0.092 0.000 1.336 54 M HN -0.055 nan 8.290 nan 0.000 0.404 55 M N 0.192 119.879 119.600 0.145 0.000 2.229 55 M HA -0.158 4.321 4.480 -0.001 0.000 0.264 55 M C 1.481 177.893 176.300 0.185 0.000 1.063 55 M CA 1.440 56.859 55.300 0.200 0.000 1.114 55 M CB -1.581 31.099 32.600 0.133 0.000 1.387 55 M HN 0.246 nan 8.290 nan 0.000 0.420 56 D N 0.834 121.303 120.400 0.115 0.000 2.104 56 D HA -0.098 4.541 4.640 -0.001 0.000 0.194 56 D C 2.039 178.370 176.300 0.051 0.000 0.994 56 D CA 1.847 55.889 54.000 0.070 0.000 0.830 56 D CB -0.210 40.622 40.800 0.053 0.000 0.959 56 D HN 0.326 nan 8.370 nan 0.000 0.452 57 A N 0.353 123.215 122.820 0.070 0.000 1.902 57 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 57 A C 2.130 179.687 177.584 -0.045 0.000 1.181 57 A CA 1.143 53.160 52.037 -0.033 0.000 0.623 57 A CB -0.988 17.945 19.000 -0.112 0.000 0.818 57 A HN 0.266 nan 8.150 nan 0.000 0.443 58 F N 1.120 121.030 119.950 -0.067 0.000 2.102 58 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 58 F C 2.083 177.864 175.800 -0.032 0.000 1.105 58 F CA 2.253 60.227 58.000 -0.043 0.000 1.239 58 F CB -0.431 38.582 39.000 0.021 0.000 0.991 58 F HN 0.361 nan 8.300 nan 0.000 0.474 59 E N -0.311 119.751 120.200 -0.230 0.000 2.150 59 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 59 E C 2.389 178.856 176.600 -0.223 0.000 0.985 59 E CA 0.818 57.033 56.400 -0.308 0.000 0.814 59 E CB -0.566 29.087 29.700 -0.079 0.000 0.752 59 E HN 0.581 nan 8.360 nan 0.000 0.466 60 G N 0.620 109.334 108.800 -0.143 0.000 2.551 60 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 60 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 60 G C 0.616 175.443 174.900 -0.122 0.000 1.137 60 G CA -0.145 44.891 45.100 -0.107 0.000 0.798 60 G HN 0.321 nan 8.290 nan 0.000 0.536 61 C N 2.996 122.201 119.300 -0.158 0.000 2.638 61 C HA 0.285 4.745 4.460 -0.001 0.000 0.410 61 C C 0.308 175.231 174.990 -0.112 0.000 1.404 61 C CA -1.321 57.618 59.018 -0.132 0.000 1.651 61 C CB 1.021 28.673 27.740 -0.147 0.000 2.495 61 C HN 0.310 nan 8.230 nan 0.000 0.606 62 P HA -0.064 nan 4.420 nan 0.000 0.219 62 P C 1.006 178.272 177.300 -0.057 0.000 1.150 62 P CA 2.032 65.094 63.100 -0.063 0.000 0.814 62 P CB -0.183 31.491 31.700 -0.044 0.000 0.787 63 T N -4.600 109.924 114.554 -0.049 0.000 3.134 63 T HA 0.152 4.501 4.350 -0.001 0.000 0.260 63 T C 0.260 174.940 174.700 -0.033 0.000 1.027 63 T CA -0.314 61.766 62.100 -0.033 0.000 0.913 63 T CB -0.700 68.158 68.868 -0.017 0.000 1.046 63 T HN -0.041 nan 8.240 nan 0.000 0.553 64 D N 0.988 121.350 120.400 -0.065 0.000 2.837 64 D HA -0.150 4.490 4.640 -0.001 0.000 0.230 64 D C 0.843 177.145 176.300 0.003 0.000 1.152 64 D CA 0.943 54.906 54.000 -0.061 0.000 0.736 64 D CB -1.631 39.145 40.800 -0.041 0.000 1.084 64 D HN 0.513 nan 8.370 nan 0.000 0.429 65 S N -0.666 115.031 115.700 -0.004 0.000 2.446 65 S HA 0.057 4.527 4.470 -0.001 0.000 0.225 65 S C 1.283 175.907 174.600 0.041 0.000 1.016 65 S CA 0.046 58.258 58.200 0.021 0.000 0.943 65 S CB 0.660 63.866 63.200 0.009 0.000 0.786 65 S HN 0.378 nan 8.310 nan 0.000 0.508 66 I N 2.910 123.506 120.570 0.044 0.000 2.441 66 I HA 0.138 4.307 4.170 -0.001 0.000 0.287 66 I C -0.067 176.224 176.117 0.291 0.000 1.049 66 I CA -0.200 61.168 61.300 0.114 0.000 1.381 66 I CB 0.584 38.609 38.000 0.043 0.000 1.409 66 I HN -0.063 nan 8.210 nan 0.000 0.523 67 K N 5.996 126.503 120.400 0.179 0.000 2.203 67 K HA 0.731 5.051 4.320 -0.001 0.000 0.251 67 K C -0.887 175.790 176.600 0.129 0.000 0.944 67 K CA -0.779 55.633 56.287 0.209 0.000 0.829 67 K CB 2.622 35.198 32.500 0.126 0.000 1.125 67 K HN 0.251 nan 8.250 nan 0.000 0.430 68 V N 0.434 120.369 119.914 0.035 0.000 2.789 68 V HA 0.817 4.937 4.120 -0.001 0.000 0.311 68 V C -0.765 175.328 176.094 -0.002 0.000 1.073 68 V CA -0.819 61.444 62.300 -0.061 0.000 0.921 68 V CB 1.861 33.334 31.823 -0.584 0.000 1.009 68 V HN 0.986 nan 8.190 nan 0.000 0.426 69 A N 2.475 125.294 122.820 -0.001 0.000 2.602 69 A HA 0.751 5.071 4.320 -0.001 0.000 0.290 69 A C -0.649 176.841 177.584 -0.156 0.000 1.114 69 A CA -0.412 51.413 52.037 -0.353 0.000 0.683 69 A CB 1.617 19.957 19.000 -1.099 0.000 1.281 69 A HN 0.681 nan 8.150 nan 0.000 0.416 70 D N 0.465 120.728 120.400 -0.227 0.000 2.349 70 D HA 0.218 4.858 4.640 -0.001 0.000 0.214 70 D C -0.170 176.185 176.300 0.092 0.000 1.063 70 D CA 0.800 54.781 54.000 -0.033 0.000 0.847 70 D CB 0.524 41.277 40.800 -0.079 0.000 0.933 70 D HN 0.402 nan 8.370 nan 0.000 0.513 71 E N 0.056 120.218 120.200 -0.064 0.000 2.369 71 E HA 0.389 4.739 4.350 -0.001 0.000 0.270 71 E C -2.581 173.711 176.600 -0.514 0.000 0.909 71 E CA -2.270 54.030 56.400 -0.167 0.000 0.775 71 E CB 1.676 31.355 29.700 -0.035 0.000 1.270 71 E HN -0.161 nan 8.360 nan 0.000 0.445 72 P HA 0.129 nan 4.420 nan 0.000 0.272 72 P C 0.225 177.359 177.300 -0.277 0.000 1.230 72 P CA 0.064 62.710 63.100 -0.757 0.000 0.788 72 P CB 0.313 31.668 31.700 -0.576 0.000 0.949 73 F N -0.441 119.484 119.950 -0.041 0.000 2.569 73 F HA 0.022 4.548 4.527 -0.001 0.000 0.295 73 F C 0.761 176.520 175.800 -0.069 0.000 1.115 73 F CA 0.420 58.422 58.000 0.004 0.000 1.450 73 F CB -0.579 38.474 39.000 0.087 0.000 1.107 73 F HN 0.229 nan 8.300 nan 0.000 0.563 74 D N 0.815 121.272 120.400 0.095 0.000 2.686 74 D HA -0.183 4.457 4.640 -0.001 0.000 0.235 74 D C 1.540 177.871 176.300 0.052 0.000 1.160 74 D CA 1.260 55.281 54.000 0.035 0.000 0.645 74 D CB -1.360 39.426 40.800 -0.023 0.000 1.039 74 D HN 0.598 nan 8.370 nan 0.000 0.423 75 G N -0.228 108.626 108.800 0.090 0.000 2.225 75 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 75 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 75 G C -0.048 174.888 174.900 0.060 0.000 0.988 75 G CA 0.254 45.390 45.100 0.061 0.000 0.625 75 G HN 0.594 nan 8.290 nan 0.000 0.527 76 D N 0.921 121.377 120.400 0.094 0.000 2.454 76 D HA 0.498 5.137 4.640 -0.001 0.000 0.225 76 D C -0.371 176.020 176.300 0.151 0.000 1.081 76 D CA -2.003 52.044 54.000 0.080 0.000 0.864 76 D CB 1.659 42.480 40.800 0.035 0.000 1.040 76 D HN 0.133 nan 8.370 nan 0.000 0.517 77 P HA -0.094 nan 4.420 nan 0.000 0.222 77 P C -0.076 177.332 177.300 0.179 0.000 1.147 77 P CA 0.800 63.911 63.100 0.019 0.000 0.790 77 P CB 0.280 31.960 31.700 -0.032 0.000 0.780 78 N N -0.328 118.460 118.700 0.146 0.000 2.251 78 N HA 0.081 4.821 4.740 -0.001 0.000 0.217 78 N C 1.525 177.088 175.510 0.088 0.000 1.124 78 N CA -0.286 52.846 53.050 0.137 0.000 0.843 78 N CB -0.034 38.500 38.487 0.077 0.000 1.024 78 N HN 0.108 nan 8.380 nan 0.000 0.501 79 K N 0.799 121.231 120.400 0.053 0.000 2.074 79 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 79 K C 0.228 176.599 176.600 -0.382 0.000 1.048 79 K CA 1.456 57.584 56.287 -0.265 0.000 0.926 79 K CB -0.068 32.081 32.500 -0.585 0.000 0.713 79 K HN 0.198 nan 8.250 nan 0.000 0.444 80 F N 1.200 121.188 119.950 0.062 0.000 2.660 80 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 80 F C 0.443 176.270 175.800 0.046 0.000 1.103 80 F CA -0.439 57.571 58.000 0.017 0.000 1.340 80 F CB 0.342 39.328 39.000 -0.023 0.000 1.048 80 F HN -0.012 nan 8.300 nan 0.000 0.551 81 E N 0.000 120.291 120.200 0.152 0.000 0.000 81 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 81 E CA 0.000 56.468 56.400 0.113 0.000 0.000 81 E CB 0.000 29.759 29.700 0.098 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000