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 3iz6_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MGKVHGSLAR AGKVRGQTPK VAKQDKKKKP RGRAHKRMQY NRRFVTAVVG DATA SEQUENCE FGKKRGPNSS EK 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 G N 0.857 109.642 108.800 -0.026 0.000 2.509 2 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 2 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 2 G C 0.802 175.711 174.900 0.015 0.000 1.124 2 G CA 0.768 45.868 45.100 -0.000 0.000 0.776 2 G HN 0.434 nan 8.290 nan 0.000 0.547 3 K N 0.244 120.634 120.400 -0.017 0.000 2.551 3 K HA 0.309 4.629 4.320 0.000 0.000 0.204 3 K C 1.105 177.744 176.600 0.065 0.000 1.033 3 K CA -0.358 55.949 56.287 0.034 0.000 1.187 3 K CB 0.771 33.227 32.500 -0.073 0.000 0.900 3 K HN 0.224 nan 8.250 nan 0.000 0.499 4 V N -0.628 119.330 119.914 0.073 0.000 2.785 4 V HA -0.081 4.039 4.120 0.000 0.000 0.226 4 V C 1.823 177.991 176.094 0.124 0.000 1.127 4 V CA 0.660 63.024 62.300 0.105 0.000 1.193 4 V CB -0.527 31.398 31.823 0.170 0.000 0.926 4 V HN 0.370 nan 8.190 nan 0.000 0.507 5 H N 0.642 119.712 119.070 -0.000 0.000 2.428 5 H HA -0.005 4.551 4.556 0.000 0.000 0.296 5 H C 2.288 177.618 175.328 0.003 0.000 1.062 5 H CA 1.039 57.087 56.048 0.001 0.000 1.350 5 H CB -0.067 29.695 29.762 -0.001 0.000 1.403 5 H HN 0.524 nan 8.280 nan 0.000 0.533 6 G N -0.002 108.860 108.800 0.103 0.000 2.534 6 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 6 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 6 G C 1.757 176.682 174.900 0.042 0.000 1.128 6 G CA 0.803 45.939 45.100 0.060 0.000 0.784 6 G HN 0.343 nan 8.290 nan 0.000 0.542 7 S N -0.735 114.990 115.700 0.042 0.000 2.486 7 S HA 0.181 4.651 4.470 0.000 0.000 0.220 7 S C 2.053 176.647 174.600 -0.010 0.000 1.011 7 S CA 0.248 58.465 58.200 0.028 0.000 0.921 7 S CB 0.048 63.278 63.200 0.051 0.000 0.785 7 S HN 0.307 nan 8.310 nan 0.000 0.517 8 L N 0.848 122.044 121.223 -0.045 0.000 2.202 8 L HA 0.319 4.659 4.340 0.000 0.000 0.205 8 L C 2.569 179.381 176.870 -0.096 0.000 1.083 8 L CA 1.155 55.912 54.840 -0.139 0.000 0.790 8 L CB -0.549 41.274 42.059 -0.393 0.000 0.942 8 L HN 0.377 nan 8.230 nan 0.000 0.452 9 A N -0.015 122.790 122.820 -0.025 0.000 1.898 9 A HA -0.213 4.107 4.320 0.000 0.000 0.216 9 A C 2.303 179.887 177.584 -0.000 0.000 1.181 9 A CA 1.590 53.630 52.037 0.005 0.000 0.620 9 A CB -0.497 18.527 19.000 0.040 0.000 0.819 9 A HN 0.413 nan 8.150 nan 0.000 0.442 10 R N -0.798 119.703 120.500 0.002 0.000 2.276 10 R HA 0.111 4.451 4.340 0.000 0.000 0.203 10 R C 2.183 178.479 176.300 -0.007 0.000 1.017 10 R CA 0.716 56.816 56.100 0.001 0.000 1.010 10 R CB -0.218 30.087 30.300 0.008 0.000 0.900 10 R HN 0.531 nan 8.270 nan 0.000 0.469 11 A N -0.150 122.659 122.820 -0.019 0.000 1.897 11 A HA -0.009 4.312 4.320 0.000 0.000 0.215 11 A C 2.146 179.715 177.584 -0.024 0.000 1.181 11 A CA 1.510 53.533 52.037 -0.024 0.000 0.620 11 A CB -0.601 18.377 19.000 -0.038 0.000 0.821 11 A HN 0.427 nan 8.150 nan 0.000 0.443 12 G N -0.692 108.090 108.800 -0.029 0.000 2.551 12 G HA2 -0.025 3.935 3.960 0.000 0.000 0.216 12 G HA3 -0.025 3.935 3.960 0.000 0.000 0.216 12 G C 1.323 176.217 174.900 -0.010 0.000 1.137 12 G CA 0.506 45.592 45.100 -0.023 0.000 0.798 12 G HN 0.540 nan 8.290 nan 0.000 0.536 13 K N -0.021 120.376 120.400 -0.006 0.000 2.437 13 K HA 0.342 4.662 4.320 0.000 0.000 0.198 13 K C 0.970 177.569 176.600 -0.001 0.000 1.024 13 K CA -0.161 56.126 56.287 -0.000 0.000 1.148 13 K CB 0.946 33.448 32.500 0.004 0.000 0.860 13 K HN 0.221 nan 8.250 nan 0.000 0.515 14 V N -0.626 119.286 119.914 -0.004 0.000 3.229 14 V HA 0.213 4.333 4.120 0.000 0.000 0.239 14 V C 0.352 176.444 176.094 -0.004 0.000 1.390 14 V CA -0.001 62.297 62.300 -0.003 0.000 1.231 14 V CB 0.616 32.437 31.823 -0.003 0.000 1.025 14 V HN 0.111 nan 8.190 nan 0.000 0.461 15 R N -1.960 118.535 120.500 -0.007 0.000 2.741 15 R HA 0.540 4.880 4.340 0.000 0.000 0.274 15 R C 0.001 176.294 176.300 -0.011 0.000 1.029 15 R CA 0.426 56.522 56.100 -0.008 0.000 0.880 15 R CB 1.702 31.998 30.300 -0.006 0.000 1.264 15 R HN 0.153 nan 8.270 nan 0.000 0.465 16 G N -0.174 108.620 108.800 -0.010 0.000 4.452 16 G HA2 0.033 3.993 3.960 0.000 0.000 0.157 16 G HA3 0.033 3.993 3.960 0.000 0.000 0.157 16 G C -0.608 174.287 174.900 -0.009 0.000 0.823 16 G CA -0.124 44.969 45.100 -0.012 0.000 0.808 16 G HN 0.282 nan 8.290 nan 0.000 0.443 17 Q N 0.205 120.001 119.800 -0.006 0.000 2.413 17 Q HA 0.520 4.860 4.340 0.000 0.000 0.276 17 Q C 0.608 176.607 176.000 -0.003 0.000 1.099 17 Q CA -0.508 55.292 55.803 -0.004 0.000 0.814 17 Q CB 2.313 31.049 28.738 -0.003 0.000 1.379 17 Q HN 0.073 nan 8.270 nan 0.000 0.436 18 T N 1.298 115.851 114.554 -0.002 0.000 2.564 18 T HA -0.078 4.272 4.350 0.000 0.000 0.259 18 T C -0.788 173.912 174.700 -0.001 0.000 1.087 18 T CA 1.492 63.592 62.100 -0.001 0.000 1.184 18 T CB -0.782 68.086 68.868 -0.000 0.000 0.864 18 T HN 0.586 nan 8.240 nan 0.000 0.403 19 P HA 0.187 nan 4.420 nan 0.000 0.223 19 P C 0.375 177.675 177.300 -0.000 0.000 1.148 19 P CA 0.508 63.608 63.100 -0.001 0.000 0.870 19 P CB 0.147 31.847 31.700 -0.000 0.000 0.859 20 K N 0.317 120.717 120.400 -0.000 0.000 2.117 20 K HA 0.325 4.645 4.320 0.000 0.000 0.240 20 K C -0.179 176.421 176.600 0.001 0.000 1.031 20 K CA -0.726 55.561 56.287 0.000 0.000 0.909 20 K CB 0.411 32.911 32.500 0.000 0.000 1.097 20 K HN -0.331 nan 8.250 nan 0.000 0.492 21 V N 2.637 122.552 119.914 0.001 0.000 2.434 21 V HA 0.014 4.134 4.120 0.000 0.000 0.281 21 V C 1.186 177.281 176.094 0.001 0.000 1.005 21 V CA 0.803 63.103 62.300 0.001 0.000 1.089 21 V CB -0.873 30.951 31.823 0.001 0.000 0.978 21 V HN 1.015 nan 8.190 nan 0.000 0.474 22 A N 6.559 129.380 122.820 0.002 0.000 4.723 22 A HA -0.239 4.081 4.320 0.000 0.000 1.014 22 A C 0.666 178.251 177.584 0.002 0.000 1.486 22 A CA 1.562 53.600 52.037 0.002 0.000 3.419 22 A CB -0.373 18.629 19.000 0.003 0.000 1.716 22 A HN 0.784 nan 8.150 nan 0.000 1.042 23 K N -0.545 119.856 120.400 0.002 0.000 2.318 23 K HA 0.440 4.760 4.320 0.000 0.000 0.249 23 K C 0.528 177.129 176.600 0.002 0.000 0.942 23 K CA -0.063 56.224 56.287 0.001 0.000 0.808 23 K CB 1.826 34.327 32.500 0.000 0.000 1.189 23 K HN 0.733 nan 8.250 nan 0.000 0.428 24 Q N 0.697 120.497 119.800 0.001 0.000 2.339 24 Q HA 0.070 4.410 4.340 0.000 0.000 0.193 24 Q C 0.443 176.443 176.000 -0.000 0.000 0.998 24 Q CA 1.061 56.865 55.803 0.002 0.000 0.847 24 Q CB -0.536 28.205 28.738 0.004 0.000 0.988 24 Q HN 0.531 nan 8.270 nan 0.000 0.558 25 D N 0.342 120.740 120.400 -0.003 0.000 2.269 25 D HA 0.002 4.642 4.640 0.000 0.000 0.208 25 D C 0.832 177.125 176.300 -0.011 0.000 0.963 25 D CA 0.818 54.815 54.000 -0.005 0.000 0.864 25 D CB 0.108 40.904 40.800 -0.007 0.000 0.936 25 D HN 0.274 nan 8.370 nan 0.000 0.505 26 K N 0.104 120.497 120.400 -0.013 0.000 2.437 26 K HA 0.121 4.441 4.320 0.000 0.000 0.198 26 K C 0.954 177.544 176.600 -0.017 0.000 1.024 26 K CA 0.162 56.437 56.287 -0.020 0.000 1.148 26 K CB 0.476 32.962 32.500 -0.023 0.000 0.860 26 K HN -0.012 nan 8.250 nan 0.000 0.515 27 K N -0.169 120.225 120.400 -0.009 0.000 2.380 27 K HA 0.095 4.415 4.320 0.000 0.000 0.200 27 K C 1.417 178.018 176.600 0.001 0.000 1.201 27 K CA 0.439 56.723 56.287 -0.005 0.000 0.916 27 K CB 0.302 32.803 32.500 0.001 0.000 1.187 27 K HN -0.100 nan 8.250 nan 0.000 0.498 28 K N 1.849 122.253 120.400 0.006 0.000 2.031 28 K HA 0.030 4.350 4.320 0.000 0.000 0.205 28 K C 2.035 178.644 176.600 0.014 0.000 1.049 28 K CA 1.141 57.438 56.287 0.017 0.000 0.939 28 K CB 0.021 32.535 32.500 0.023 0.000 0.717 28 K HN 0.011 nan 8.250 nan 0.000 0.438 29 K N 0.189 120.589 120.400 0.001 0.000 2.057 29 K HA -0.061 4.259 4.320 0.000 0.000 0.206 29 K C -0.935 175.657 176.600 -0.014 0.000 1.050 29 K CA 1.225 57.510 56.287 -0.004 0.000 0.935 29 K CB -0.904 31.590 32.500 -0.010 0.000 0.715 29 K HN 0.040 nan 8.250 nan 0.000 0.439 30 P HA -0.135 nan 4.420 nan 0.000 0.216 30 P C 1.045 178.304 177.300 -0.068 0.000 1.150 30 P CA 1.232 64.308 63.100 -0.040 0.000 0.837 30 P CB 0.070 31.746 31.700 -0.039 0.000 0.786 31 R N -0.927 119.532 120.500 -0.067 0.000 2.075 31 R HA -0.022 4.318 4.340 0.000 0.000 0.232 31 R C 2.469 178.705 176.300 -0.106 0.000 1.126 31 R CA 1.662 57.676 56.100 -0.144 0.000 0.963 31 R CB -1.265 29.029 30.300 -0.010 0.000 0.858 31 R HN 0.226 nan 8.270 nan 0.000 0.435 32 G N 0.462 109.287 108.800 0.042 0.000 2.422 32 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 32 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 32 G C 1.469 176.389 174.900 0.033 0.000 1.140 32 G CA 0.179 45.333 45.100 0.089 0.000 0.775 32 G HN 0.230 nan 8.290 nan 0.000 0.545 33 R N 0.383 120.882 120.500 -0.001 0.000 2.236 33 R HA 0.221 4.561 4.340 0.000 0.000 0.208 33 R C 2.635 178.928 176.300 -0.012 0.000 1.036 33 R CA 0.945 57.051 56.100 0.010 0.000 1.001 33 R CB -0.125 30.186 30.300 0.018 0.000 0.896 33 R HN 0.304 nan 8.270 nan 0.000 0.464 34 A N 0.326 123.080 122.820 -0.109 0.000 1.874 34 A HA -0.109 4.211 4.320 0.000 0.000 0.214 34 A C 1.647 179.127 177.584 -0.175 0.000 1.189 34 A CA 0.912 52.845 52.037 -0.173 0.000 0.615 34 A CB -0.580 18.234 19.000 -0.310 0.000 0.830 34 A HN 0.356 nan 8.150 nan 0.000 0.443 35 H N -0.150 118.920 119.070 -0.000 0.000 2.387 35 H HA -0.057 4.499 4.556 0.000 0.000 0.299 35 H C 1.899 177.198 175.328 -0.048 0.000 1.090 35 H CA 1.520 57.557 56.048 -0.017 0.000 1.332 35 H CB -0.135 29.614 29.762 -0.022 0.000 1.386 35 H HN 0.316 nan 8.280 nan 0.000 0.516 36 K N 1.522 121.932 120.400 0.017 0.000 2.097 36 K HA -0.074 4.246 4.320 0.000 0.000 0.205 36 K C 2.207 178.723 176.600 -0.140 0.000 1.050 36 K CA 0.630 56.837 56.287 -0.135 0.000 0.938 36 K CB -0.037 32.366 32.500 -0.163 0.000 0.718 36 K HN 0.219 nan 8.250 nan 0.000 0.442 37 R N -0.254 120.286 120.500 0.066 0.000 2.152 37 R HA -0.033 4.307 4.340 0.000 0.000 0.232 37 R C 2.264 178.667 176.300 0.171 0.000 1.117 37 R CA 1.067 57.300 56.100 0.221 0.000 0.981 37 R CB -0.074 30.311 30.300 0.141 0.000 0.870 37 R HN 0.126 nan 8.270 nan 0.000 0.451 38 M N 0.251 119.900 119.600 0.081 0.000 2.117 38 M HA -0.145 4.335 4.480 0.000 0.000 0.262 38 M C 1.721 178.069 176.300 0.080 0.000 1.065 38 M CA 1.753 57.097 55.300 0.074 0.000 1.114 38 M CB -0.672 31.969 32.600 0.069 0.000 1.361 38 M HN 0.183 nan 8.290 nan 0.000 0.408 39 Q N -1.732 118.098 119.800 0.050 0.000 1.900 39 Q HA 0.066 4.406 4.340 0.000 0.000 0.322 39 Q C 0.398 176.475 176.000 0.129 0.000 0.959 39 Q CA -0.015 55.815 55.803 0.045 0.000 0.866 39 Q CB 0.046 28.775 28.738 -0.016 0.000 1.196 39 Q HN 0.223 nan 8.270 nan 0.000 0.458 40 Y N -0.189 120.121 120.300 0.017 0.000 2.877 40 Y HA -0.398 4.152 4.550 0.000 0.000 0.467 40 Y C 0.522 176.426 175.900 0.006 0.000 1.184 40 Y CA 1.464 59.570 58.100 0.010 0.000 2.567 40 Y CB -1.240 37.225 38.460 0.008 0.000 1.217 40 Y HN 0.475 nan 8.280 nan 0.000 0.629 41 N N -0.167 118.664 118.700 0.218 0.000 3.046 41 N HA 0.502 5.242 4.740 0.000 0.000 0.243 41 N C -2.016 173.542 175.510 0.081 0.000 1.452 41 N CA -0.847 52.265 53.050 0.103 0.000 0.882 41 N CB 1.779 40.301 38.487 0.058 0.000 1.425 41 N HN 0.488 nan 8.380 nan 0.000 0.517 42 R N 1.028 121.556 120.500 0.047 0.000 2.621 42 R HA 0.492 4.832 4.340 0.000 0.000 0.284 42 R C -0.461 175.791 176.300 -0.079 0.000 0.998 42 R CA -0.614 55.496 56.100 0.017 0.000 0.895 42 R CB 1.496 31.834 30.300 0.062 0.000 1.195 42 R HN 0.568 nan 8.270 nan 0.000 0.450 43 R N 2.773 123.174 120.500 -0.166 0.000 2.694 43 R HA 0.272 4.612 4.340 0.000 0.000 0.268 43 R C -0.356 175.794 176.300 -0.250 0.000 1.061 43 R CA 0.490 56.397 56.100 -0.321 0.000 1.133 43 R CB 0.392 30.613 30.300 -0.131 0.000 1.020 43 R HN 0.411 nan 8.270 nan 0.000 0.475 44 F N -2.825 117.138 119.950 0.022 0.000 2.950 44 F HA 0.450 4.977 4.527 0.000 0.000 0.327 44 F C 0.435 176.246 175.800 0.018 0.000 1.197 44 F CA -1.210 56.797 58.000 0.012 0.000 0.954 44 F CB 0.460 39.462 39.000 0.003 0.000 1.442 44 F HN 0.103 nan 8.300 nan 0.000 0.509 45 V N -2.504 117.598 119.914 0.313 0.000 3.219 45 V HA 0.324 4.444 4.120 0.000 0.000 0.240 45 V C 0.229 176.375 176.094 0.086 0.000 1.222 45 V CA 0.556 62.958 62.300 0.171 0.000 1.181 45 V CB 0.078 31.935 31.823 0.057 0.000 0.941 45 V HN 1.342 nan 8.190 nan 0.000 0.471 46 T N -2.977 111.622 114.554 0.075 0.000 4.831 46 T HA 0.411 4.761 4.350 0.000 0.000 0.150 46 T C 0.509 175.230 174.700 0.035 0.000 0.574 46 T CA 0.247 62.381 62.100 0.057 0.000 0.744 46 T CB -1.351 67.544 68.868 0.044 0.000 0.979 46 T HN 1.995 nan 8.240 nan 0.000 0.378 47 A N 0.537 123.379 122.820 0.036 0.000 1.888 47 A HA -0.306 4.014 4.320 0.000 0.000 0.344 47 A C 1.800 179.490 177.584 0.175 0.000 1.767 47 A CA 2.697 54.824 52.037 0.150 0.000 1.063 47 A CB -2.240 16.865 19.000 0.174 0.000 1.470 47 A HN 1.547 nan 8.150 nan 0.000 0.706 48 V N -0.212 119.774 119.914 0.120 0.000 2.295 48 V HA -0.217 3.903 4.120 0.000 0.000 0.246 48 V C 2.498 178.638 176.094 0.077 0.000 1.049 48 V CA 2.368 64.733 62.300 0.108 0.000 1.024 48 V CB -0.947 30.919 31.823 0.073 0.000 0.648 48 V HN 0.703 nan 8.190 nan 0.000 0.447 49 V N 1.038 120.975 119.914 0.038 0.000 2.379 49 V HA -0.100 4.020 4.120 0.000 0.000 0.245 49 V C 2.680 178.755 176.094 -0.031 0.000 1.044 49 V CA 2.008 64.313 62.300 0.008 0.000 1.036 49 V CB -1.462 30.360 31.823 -0.003 0.000 0.664 49 V HN 0.582 nan 8.190 nan 0.000 0.453 50 G N -0.064 108.678 108.800 -0.097 0.000 2.514 50 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 50 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 50 G C 1.431 176.129 174.900 -0.335 0.000 1.198 50 G CA 1.234 46.178 45.100 -0.261 0.000 0.780 50 G HN 0.444 nan 8.290 nan 0.000 0.565 51 F N 1.740 121.704 119.950 0.024 0.000 2.186 51 F HA 0.096 4.623 4.527 0.000 0.000 0.299 51 F C 2.926 178.735 175.800 0.014 0.000 1.090 51 F CA 0.603 58.615 58.000 0.020 0.000 1.307 51 F CB -0.929 38.084 39.000 0.021 0.000 1.019 51 F HN 0.189 nan 8.300 nan 0.000 0.489 52 G N 0.239 109.120 108.800 0.136 0.000 2.529 52 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 52 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 52 G C 1.721 176.651 174.900 0.050 0.000 1.177 52 G CA 0.994 46.140 45.100 0.078 0.000 0.773 52 G HN 0.295 nan 8.290 nan 0.000 0.573 53 K N -0.064 120.347 120.400 0.018 0.000 2.365 53 K HA 0.064 4.384 4.320 0.000 0.000 0.199 53 K C 1.919 178.528 176.600 0.015 0.000 1.045 53 K CA 0.410 56.699 56.287 0.003 0.000 0.962 53 K CB 0.082 32.567 32.500 -0.026 0.000 0.759 53 K HN 0.100 nan 8.250 nan 0.000 0.469 54 K N 0.368 120.794 120.400 0.043 0.000 2.374 54 K HA 0.061 4.381 4.320 0.000 0.000 0.196 54 K C 1.445 178.101 176.600 0.093 0.000 1.023 54 K CA 0.133 56.465 56.287 0.076 0.000 1.103 54 K CB 0.489 33.069 32.500 0.133 0.000 0.848 54 K HN 0.081 nan 8.250 nan 0.000 0.528 55 R N -0.270 120.279 120.500 0.081 0.000 2.087 55 R HA 0.058 4.398 4.340 0.000 0.000 0.213 55 R C 0.614 176.944 176.300 0.049 0.000 1.137 55 R CA 0.696 56.843 56.100 0.077 0.000 1.022 55 R CB 0.283 30.630 30.300 0.078 0.000 0.920 55 R HN 0.026 nan 8.270 nan 0.000 0.451 56 G N 1.606 110.428 108.800 0.037 0.000 2.603 56 G HA2 0.512 4.472 3.960 0.000 0.000 0.324 56 G HA3 0.512 4.472 3.960 0.000 0.000 0.324 56 G C -2.169 172.744 174.900 0.021 0.000 1.178 56 G CA -0.842 44.274 45.100 0.027 0.000 1.023 56 G HN 0.394 nan 8.290 nan 0.000 0.482 57 P HA 0.537 nan 4.420 nan 0.000 0.293 57 P C 0.850 178.157 177.300 0.012 0.000 1.172 57 P CA 0.885 63.993 63.100 0.014 0.000 1.000 57 P CB -0.325 31.384 31.700 0.015 0.000 1.775 58 N N -0.487 118.220 118.700 0.011 0.000 1.673 58 N HA 0.334 5.074 4.740 0.000 0.000 0.120 58 N C 0.321 175.835 175.510 0.007 0.000 0.843 58 N CA 2.276 55.331 53.050 0.008 0.000 0.859 58 N CB -2.039 nan 38.487 nan 0.000 0.883 58 N HN 1.819 nan 8.380 nan 0.000 0.676 59 S N -3.733 111.970 115.700 0.006 0.000 2.646 59 S HA 0.835 5.305 4.470 0.000 0.000 0.278 59 S C 0.265 174.867 174.600 0.004 0.000 0.779 59 S CA 1.277 59.480 58.200 0.005 0.000 1.198 59 S CB -1.204 nan 63.200 nan 0.000 1.492 59 S HN 2.939 nan 8.310 nan 0.000 0.456 60 S N -0.463 115.239 115.700 0.004 0.000 6.155 60 S HA 0.833 5.303 4.470 0.000 0.000 0.106 60 S C 0.954 175.556 174.600 0.003 0.000 1.181 60 S CA 1.812 60.014 58.200 0.003 0.000 1.352 60 S CB -1.215 nan 63.200 nan 0.000 2.017 60 S HN 2.513 nan 8.310 nan 0.000 0.611 61 E N 1.073 121.274 120.200 0.003 0.000 2.458 61 E HA 0.557 4.907 4.350 0.000 0.000 0.264 61 E C 0.715 177.317 176.600 0.003 0.000 1.097 61 E CA 1.370 57.772 56.400 0.003 0.000 0.973 61 E CB -1.483 nan 29.700 nan 0.000 0.963 61 E HN 2.200 nan 8.360 nan 0.000 0.451 62 K N 0.000 120.401 120.400 0.002 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 56.288 56.287 0.002 0.000 0.000 62 K CB 0.000 nan 32.500 nan 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000