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 2qc1_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD VFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 nan 4.170 nan 0.000 0.000 1 I C 0.000 176.103 176.117 -0.024 0.000 0.000 1 I CA 0.000 61.293 61.300 -0.012 0.000 0.000 1 I CB 0.000 37.999 38.000 -0.002 0.000 0.000 2 V N 6.587 126.476 119.914 -0.041 0.000 2.407 2 V HA 0.491 4.655 4.120 0.073 0.000 0.278 2 V C -0.232 175.802 176.094 -0.100 0.000 1.037 2 V CA -0.195 62.063 62.300 -0.070 0.000 0.900 2 V CB 1.144 32.916 31.823 -0.085 0.000 0.983 2 V HN 0.768 nan 8.190 nan 0.000 0.459 3 c N 3.455 121.991 118.600 -0.107 0.000 2.561 3 c HA 0.570 5.184 4.570 0.073 0.000 0.319 3 c C 0.133 174.134 174.090 -0.149 0.000 1.198 3 c CA -1.012 55.249 56.329 -0.113 0.000 1.665 3 c CB 1.198 43.672 42.510 -0.060 0.000 2.258 3 c HN 0.920 nan 8.230 nan 0.000 0.493 4 H N -0.002 119.031 119.070 -0.061 0.000 2.615 4 H HA 0.518 5.118 4.556 0.074 0.000 0.363 4 H C 0.358 175.633 175.328 -0.088 0.000 1.148 4 H CA 0.916 56.929 56.048 -0.057 0.000 1.401 4 H CB 0.955 30.690 29.762 -0.046 0.000 1.461 4 H HN 0.665 nan 8.280 nan 0.000 0.588 5 T N 0.148 114.749 114.554 0.078 0.000 2.933 5 T HA 0.189 4.583 4.350 0.073 0.000 0.305 5 T C 0.460 175.175 174.700 0.025 0.000 1.092 5 T CA -0.573 61.531 62.100 0.007 0.000 1.008 5 T CB 0.763 69.632 68.868 0.001 0.000 1.102 5 T HN 0.753 nan 8.240 nan 0.000 0.469 6 T N 1.245 115.807 114.554 0.014 0.000 3.163 6 T HA 0.368 4.762 4.350 0.073 0.000 0.252 6 T C 1.770 176.494 174.700 0.040 0.000 1.056 6 T CA 0.300 62.418 62.100 0.030 0.000 0.947 6 T CB 0.080 68.967 68.868 0.033 0.000 1.016 6 T HN 0.600 nan 8.240 nan 0.000 0.554 7 A N 1.855 124.698 122.820 0.039 0.000 2.167 7 A HA 0.289 4.653 4.320 0.073 0.000 0.214 7 A C 1.476 179.080 177.584 0.033 0.000 1.151 7 A CA 0.651 52.714 52.037 0.044 0.000 0.735 7 A CB -0.522 18.504 19.000 0.044 0.000 0.802 7 A HN 0.658 nan 8.150 nan 0.000 0.467 8 T N -3.520 111.051 114.554 0.028 0.000 2.924 8 T HA 0.610 5.004 4.350 0.073 0.000 0.291 8 T C -0.519 174.192 174.700 0.018 0.000 1.045 8 T CA -0.247 61.866 62.100 0.022 0.000 1.015 8 T CB 1.767 70.646 68.868 0.019 0.000 1.103 8 T HN 0.193 nan 8.240 nan 0.000 0.496 9 S N 2.414 118.121 115.700 0.012 0.000 2.733 9 S HA 0.602 5.116 4.470 0.073 0.000 0.294 9 S C -2.235 172.365 174.600 -0.001 0.000 1.149 9 S CA -1.034 57.168 58.200 0.004 0.000 1.034 9 S CB 0.181 63.383 63.200 0.003 0.000 1.015 9 S HN 0.909 nan 8.310 nan 0.000 0.486 10 P HA 0.340 nan 4.420 nan 0.000 0.273 10 P C -0.075 177.228 177.300 0.005 0.000 1.250 10 P CA -0.572 62.523 63.100 -0.009 0.000 0.793 10 P CB 0.415 32.105 31.700 -0.017 0.000 1.011 11 I N 0.571 121.144 120.570 0.005 0.000 2.815 11 I HA -0.000 4.213 4.170 0.073 0.000 0.291 11 I C 1.187 177.335 176.117 0.052 0.000 1.209 11 I CA 0.773 62.090 61.300 0.029 0.000 1.431 11 I CB 0.258 38.271 38.000 0.022 0.000 1.351 11 I HN 0.532 nan 8.210 nan 0.000 0.585 12 S N 4.495 120.238 115.700 0.071 0.000 2.685 12 S HA 0.868 5.382 4.470 0.073 0.000 0.282 12 S C -0.795 173.844 174.600 0.065 0.000 1.159 12 S CA -0.928 57.312 58.200 0.066 0.000 0.833 12 S CB 1.921 65.138 63.200 0.028 0.000 1.151 12 S HN 0.744 nan 8.310 nan 0.000 0.485 13 A N 0.664 123.484 122.820 -0.001 0.000 2.304 13 A HA 0.827 5.191 4.320 0.073 0.000 0.323 13 A C -0.180 177.364 177.584 -0.065 0.000 1.195 13 A CA -0.610 51.366 52.037 -0.101 0.000 0.826 13 A CB 0.652 19.537 19.000 -0.191 0.000 1.184 13 A HN 1.892 nan 8.150 nan 0.000 0.496 14 V N -0.454 119.420 119.914 -0.066 0.000 3.007 14 V HA 0.709 4.873 4.120 0.073 0.000 0.311 14 V C -0.078 175.992 176.094 -0.040 0.000 1.120 14 V CA -0.687 61.590 62.300 -0.039 0.000 0.980 14 V CB 1.355 33.167 31.823 -0.018 0.000 1.033 14 V HN 0.705 nan 8.190 nan 0.000 0.429 15 T N 2.495 117.032 114.554 -0.027 0.000 2.769 15 T HA 0.184 4.578 4.350 0.073 0.000 0.293 15 T C 0.234 174.928 174.700 -0.011 0.000 0.931 15 T CA 0.185 62.272 62.100 -0.021 0.000 1.139 15 T CB 0.028 68.887 68.868 -0.015 0.000 0.881 15 T HN 0.934 nan 8.240 nan 0.000 0.532 16 c N 6.600 125.195 118.600 -0.009 0.000 2.642 16 c HA 0.201 4.815 4.570 0.073 0.000 0.420 16 c C -1.380 172.715 174.090 0.009 0.000 1.349 16 c CA -1.032 55.300 56.329 0.005 0.000 1.821 16 c CB -0.322 42.192 42.510 0.007 0.000 2.637 16 c HN 0.685 nan 8.230 nan 0.000 0.605 17 P HA 0.250 nan 4.420 nan 0.000 0.273 17 P C -2.571 174.737 177.300 0.014 0.000 1.250 17 P CA -0.805 62.303 63.100 0.014 0.000 0.793 17 P CB -0.154 31.557 31.700 0.018 0.000 1.011 18 P HA 0.116 nan 4.420 nan 0.000 0.267 18 P C 0.885 178.193 177.300 0.012 0.000 1.205 18 P CA 1.140 64.246 63.100 0.010 0.000 0.765 18 P CB 0.031 31.736 31.700 0.008 0.000 0.828 19 G N 2.479 111.287 108.800 0.013 0.000 2.345 19 G HA2 -0.211 3.793 3.960 0.073 0.000 0.218 19 G HA3 -0.211 3.793 3.960 0.073 0.000 0.218 19 G C -0.088 174.824 174.900 0.019 0.000 1.058 19 G CA -0.427 44.681 45.100 0.013 0.000 0.632 19 G HN 0.563 nan 8.290 nan 0.000 0.508 20 E N 1.814 122.029 120.200 0.025 0.000 2.052 20 E HA 0.384 4.778 4.350 0.073 0.000 0.283 20 E C 0.668 177.288 176.600 0.034 0.000 1.071 20 E CA 0.033 56.456 56.400 0.038 0.000 0.851 20 E CB 0.475 30.204 29.700 0.049 0.000 1.066 20 E HN 0.533 nan 8.360 nan 0.000 0.396 21 N N 3.983 122.704 118.700 0.034 0.000 2.171 21 N HA 0.060 4.844 4.740 0.073 0.000 0.212 21 N C -0.326 175.206 175.510 0.036 0.000 1.184 21 N CA -0.023 53.044 53.050 0.028 0.000 0.888 21 N CB 0.492 38.991 38.487 0.020 0.000 1.038 21 N HN 0.244 nan 8.380 nan 0.000 0.517 22 L N 0.224 121.481 121.223 0.056 0.000 2.333 22 L HA 0.599 4.982 4.340 0.073 0.000 0.269 22 L C -0.658 176.272 176.870 0.100 0.000 1.010 22 L CA -1.105 53.779 54.840 0.073 0.000 0.818 22 L CB 2.191 44.301 42.059 0.085 0.000 1.306 22 L HN -0.083 nan 8.230 nan 0.000 0.430 23 c N 1.056 119.708 118.600 0.086 0.000 2.411 23 c HA 0.742 5.356 4.570 0.073 0.000 0.330 23 c C -0.484 173.677 174.090 0.118 0.000 1.224 23 c CA -0.738 55.624 56.329 0.056 0.000 1.770 23 c CB 0.859 43.374 42.510 0.009 0.000 2.297 23 c HN 0.696 nan 8.230 nan 0.000 0.507 24 Y N 0.084 120.409 120.300 0.042 0.000 2.609 24 Y HA 0.843 5.432 4.550 0.064 0.000 0.342 24 Y C -0.662 175.268 175.900 0.050 0.000 1.058 24 Y CA -1.434 56.691 58.100 0.041 0.000 1.055 24 Y CB 1.123 39.604 38.460 0.034 0.000 1.292 24 Y HN 0.691 nan 8.280 nan 0.000 0.476 25 R N 2.623 123.254 120.500 0.218 0.000 2.515 25 R HA 0.507 4.891 4.340 0.073 0.000 0.291 25 R C -1.925 174.526 176.300 0.253 0.000 1.046 25 R CA -0.732 55.444 56.100 0.127 0.000 0.914 25 R CB 1.464 31.781 30.300 0.029 0.000 1.191 25 R HN 0.922 nan 8.270 nan 0.000 0.435 26 K N 4.825 125.413 120.400 0.315 0.000 2.221 26 K HA 0.525 4.889 4.320 0.073 0.000 0.258 26 K C -0.743 176.040 176.600 0.305 0.000 0.944 26 K CA -0.635 55.863 56.287 0.353 0.000 0.823 26 K CB 2.172 34.964 32.500 0.486 0.000 1.113 26 K HN 0.446 nan 8.250 nan 0.000 0.431 27 M N 2.677 122.457 119.600 0.300 0.000 2.433 27 M HA 0.514 5.038 4.480 0.073 0.000 0.290 27 M C -1.644 174.859 176.300 0.339 0.000 1.173 27 M CA -0.838 54.534 55.300 0.120 0.000 0.905 27 M CB 1.900 34.492 32.600 -0.014 0.000 1.692 27 M HN 0.794 nan 8.290 nan 0.000 0.462 28 W N 0.634 121.971 121.300 0.061 0.000 3.146 28 W HA 0.724 5.418 4.660 0.057 0.000 0.319 28 W C -2.260 174.325 176.519 0.109 0.000 1.258 28 W CA -0.825 56.585 57.345 0.108 0.000 1.189 28 W CB 0.354 29.925 29.460 0.185 0.000 1.412 28 W HN 0.574 nan 8.180 nan 0.000 0.567 29 c N 3.802 122.571 118.600 0.282 0.000 2.388 29 c HA 0.538 5.151 4.570 0.073 0.000 0.362 29 c C 0.395 174.611 174.090 0.211 0.000 1.266 29 c CA 0.235 56.649 56.329 0.142 0.000 2.028 29 c CB -0.524 42.058 42.510 0.120 0.000 2.440 29 c HN 0.642 nan 8.230 nan 0.000 0.547 30 D N 1.378 121.845 120.400 0.113 0.000 2.666 30 D HA 0.135 4.818 4.640 0.073 0.000 0.252 30 D C 0.863 177.158 176.300 -0.009 0.000 1.143 30 D CA -0.704 53.364 54.000 0.112 0.000 1.096 30 D CB 0.189 41.091 40.800 0.169 0.000 1.260 30 D HN 0.176 nan 8.370 nan 0.000 0.633 31 V N -0.830 118.996 119.914 -0.146 0.000 2.688 31 V HA -0.080 4.084 4.120 0.073 0.000 0.256 31 V C 0.902 176.764 176.094 -0.385 0.000 1.084 31 V CA 1.335 63.438 62.300 -0.329 0.000 1.103 31 V CB -0.874 30.629 31.823 -0.533 0.000 0.688 31 V HN 0.460 nan 8.190 nan 0.000 0.480 32 F N -2.142 117.809 119.950 0.002 0.000 2.660 32 F HA 0.187 4.742 4.527 0.048 0.000 0.302 32 F C 2.175 177.967 175.800 -0.014 0.000 1.103 32 F CA 0.262 58.258 58.000 -0.007 0.000 1.340 32 F CB -0.759 38.234 39.000 -0.012 0.000 1.048 32 F HN 0.152 nan 8.300 nan 0.000 0.551 33 c N 0.492 119.154 118.600 0.103 0.000 2.398 33 c HA -0.240 4.374 4.570 0.073 0.000 0.276 33 c C 3.200 177.323 174.090 0.055 0.000 1.222 33 c CA 2.218 58.585 56.329 0.062 0.000 1.746 33 c CB -1.048 41.484 42.510 0.038 0.000 2.039 33 c HN 0.654 nan 8.230 nan 0.000 0.470 34 S N 0.669 116.399 115.700 0.049 0.000 2.419 34 S HA -0.164 4.350 4.470 0.073 0.000 0.235 34 S C 1.637 176.266 174.600 0.048 0.000 1.019 34 S CA 2.183 60.407 58.200 0.040 0.000 0.982 34 S CB -0.539 62.679 63.200 0.030 0.000 0.789 34 S HN 0.839 nan 8.310 nan 0.000 0.490 35 S N 1.657 117.401 115.700 0.074 0.000 2.591 35 S HA 0.255 4.769 4.470 0.073 0.000 0.235 35 S C 1.796 176.422 174.600 0.043 0.000 1.074 35 S CA -0.385 57.852 58.200 0.062 0.000 0.925 35 S CB -0.339 62.910 63.200 0.082 0.000 0.818 35 S HN 0.511 nan 8.310 nan 0.000 0.535 36 R N 1.645 122.178 120.500 0.056 0.000 2.300 36 R HA 0.440 4.824 4.340 0.073 0.000 0.199 36 R C 1.200 177.505 176.300 0.008 0.000 0.920 36 R CA 0.384 56.494 56.100 0.016 0.000 1.046 36 R CB -0.101 30.194 30.300 -0.007 0.000 0.984 36 R HN 0.578 nan 8.270 nan 0.000 0.493 37 G N 1.865 110.674 108.800 0.016 0.000 2.760 37 G HA2 -0.289 3.715 3.960 0.073 0.000 0.246 37 G HA3 -0.289 3.715 3.960 0.073 0.000 0.246 37 G C -0.980 173.897 174.900 -0.039 0.000 1.359 37 G CA -0.790 44.305 45.100 -0.009 0.000 0.861 37 G HN 0.175 nan 8.290 nan 0.000 0.541 38 K N -0.665 119.689 120.400 -0.076 0.000 2.258 38 K HA 0.442 4.806 4.320 0.073 0.000 0.264 38 K C 0.760 177.197 176.600 -0.272 0.000 1.007 38 K CA -0.520 55.677 56.287 -0.150 0.000 0.941 38 K CB 1.022 33.450 32.500 -0.119 0.000 0.966 38 K HN 0.460 nan 8.250 nan 0.000 0.480 39 V N 2.552 122.166 119.914 -0.500 0.000 2.740 39 V HA 0.032 4.196 4.120 0.073 0.000 0.303 39 V C 0.024 175.711 176.094 -0.679 0.000 1.054 39 V CA -0.244 61.649 62.300 -0.679 0.000 1.106 39 V CB 1.111 32.195 31.823 -1.233 0.000 0.957 39 V HN 0.399 nan 8.190 nan 0.000 0.486 40 V N 4.580 124.233 119.914 -0.435 0.000 2.448 40 V HA 0.478 4.642 4.120 0.073 0.000 0.295 40 V C -0.170 175.832 176.094 -0.153 0.000 1.025 40 V CA -0.564 61.561 62.300 -0.291 0.000 0.859 40 V CB 1.588 33.238 31.823 -0.287 0.000 0.988 40 V HN 0.972 nan 8.190 nan 0.000 0.431 41 E N 5.025 125.217 120.200 -0.013 0.000 2.224 41 E HA 0.712 5.106 4.350 0.073 0.000 0.265 41 E C -1.799 174.838 176.600 0.063 0.000 0.878 41 E CA -0.596 55.885 56.400 0.135 0.000 0.759 41 E CB 1.651 31.596 29.700 0.410 0.000 1.164 41 E HN 0.658 nan 8.360 nan 0.000 0.414 42 L N 3.427 124.609 121.223 -0.070 0.000 2.381 42 L HA 0.895 5.279 4.340 0.073 0.000 0.268 42 L C 0.290 176.893 176.870 -0.445 0.000 0.997 42 L CA -0.744 53.920 54.840 -0.294 0.000 0.818 42 L CB 2.199 44.178 42.059 -0.133 0.000 1.310 42 L HN 0.773 nan 8.230 nan 0.000 0.416 43 G N 0.309 108.566 108.800 -0.905 0.000 2.427 43 G HA2 0.404 4.408 3.960 0.073 0.000 0.306 43 G HA3 0.404 4.408 3.960 0.073 0.000 0.306 43 G C -1.888 172.797 174.900 -0.359 0.000 1.280 43 G CA -0.483 44.298 45.100 -0.531 0.000 0.837 43 G HN 0.589 nan 8.290 nan 0.000 0.482 44 c N -0.068 118.557 118.600 0.043 0.000 2.351 44 c HA 0.995 5.609 4.570 0.073 0.000 0.359 44 c C 0.703 174.982 174.090 0.316 0.000 1.193 44 c CA 0.683 57.100 56.329 0.148 0.000 2.270 44 c CB 0.522 43.083 42.510 0.085 0.000 2.369 44 c HN 1.450 nan 8.230 nan 0.000 0.553 45 A N 0.616 123.571 122.820 0.225 0.000 2.594 45 A HA 0.708 5.072 4.320 0.073 0.000 0.296 45 A C 0.082 177.711 177.584 0.075 0.000 1.061 45 A CA 0.268 52.392 52.037 0.145 0.000 0.689 45 A CB 0.307 19.377 19.000 0.115 0.000 1.280 45 A HN 1.237 nan 8.150 nan 0.000 0.406 46 A N 0.590 123.432 122.820 0.036 0.000 1.930 46 A HA 0.449 4.813 4.320 0.073 0.000 0.215 46 A C 1.190 178.782 177.584 0.012 0.000 1.176 46 A CA 2.140 54.190 52.037 0.022 0.000 0.632 46 A CB -0.325 18.681 19.000 0.010 0.000 0.819 46 A HN 2.062 nan 8.150 nan 0.000 0.445 47 T N -4.585 109.967 114.554 -0.004 0.000 2.909 47 T HA 0.397 4.791 4.350 0.073 0.000 0.299 47 T C -0.436 174.240 174.700 -0.039 0.000 1.073 47 T CA -0.655 61.437 62.100 -0.015 0.000 0.999 47 T CB 0.760 69.614 68.868 -0.023 0.000 1.098 47 T HN 0.266 nan 8.240 nan 0.000 0.477 48 c N 5.235 123.816 118.600 -0.031 0.000 2.437 48 c HA 0.242 4.856 4.570 0.073 0.000 0.399 48 c C -1.363 172.660 174.090 -0.112 0.000 1.478 48 c CA -0.720 55.577 56.329 -0.054 0.000 1.538 48 c CB -0.717 41.779 42.510 -0.023 0.000 2.506 48 c HN 0.734 nan 8.230 nan 0.000 0.603 49 P HA 0.094 nan 4.420 nan 0.000 0.268 49 P C -0.300 176.902 177.300 -0.163 0.000 1.204 49 P CA 0.174 63.132 63.100 -0.237 0.000 0.768 49 P CB 0.479 31.924 31.700 -0.426 0.000 0.842 50 S N 2.185 117.799 115.700 -0.144 0.000 2.552 50 S HA 0.025 4.539 4.470 0.073 0.000 0.289 50 S C 0.425 174.939 174.600 -0.144 0.000 1.304 50 S CA -0.037 58.090 58.200 -0.122 0.000 1.063 50 S CB 0.197 63.330 63.200 -0.111 0.000 0.848 50 S HN 0.433 nan 8.310 nan 0.000 0.499 51 K N 2.318 122.645 120.400 -0.121 0.000 2.110 51 K HA 0.357 4.720 4.320 0.073 0.000 0.263 51 K C -0.388 176.109 176.600 -0.170 0.000 0.975 51 K CA -0.545 55.659 56.287 -0.138 0.000 0.895 51 K CB 0.673 33.122 32.500 -0.086 0.000 1.060 51 K HN 0.482 nan 8.250 nan 0.000 0.448 52 K N 2.461 122.706 120.400 -0.259 0.000 2.280 52 K HA 0.276 4.639 4.320 0.073 0.000 0.234 52 K C -1.964 174.516 176.600 -0.200 0.000 1.028 52 K CA -2.160 53.949 56.287 -0.297 0.000 0.882 52 K CB 1.232 33.358 32.500 -0.623 0.000 1.194 52 K HN 0.290 nan 8.250 nan 0.000 0.458 53 P HA -0.147 nan 4.420 nan 0.000 0.217 53 P C 0.362 177.705 177.300 0.073 0.000 1.150 53 P CA 1.315 64.427 63.100 0.019 0.000 0.832 53 P CB 0.045 31.795 31.700 0.084 0.000 0.787 54 Y N -2.205 118.096 120.300 0.003 0.000 2.571 54 Y HA 0.470 5.057 4.550 0.060 0.000 0.275 54 Y C 0.023 175.973 175.900 0.083 0.000 1.179 54 Y CA -0.766 57.359 58.100 0.041 0.000 1.242 54 Y CB -0.472 38.009 38.460 0.035 0.000 1.126 54 Y HN -0.132 nan 8.280 nan 0.000 0.524 55 E N 1.504 121.575 120.200 -0.215 0.000 2.256 55 E HA 0.287 4.681 4.350 0.073 0.000 0.267 55 E C -1.238 175.365 176.600 0.005 0.000 0.892 55 E CA -0.963 55.365 56.400 -0.119 0.000 0.775 55 E CB 2.425 31.914 29.700 -0.351 0.000 1.207 55 E HN 0.348 nan 8.360 nan 0.000 0.420 56 E N 2.222 122.481 120.200 0.098 0.000 2.220 56 E HA 0.348 4.742 4.350 0.073 0.000 0.256 56 E C -1.696 174.960 176.600 0.093 0.000 0.881 56 E CA -0.500 55.947 56.400 0.078 0.000 0.766 56 E CB 1.456 31.210 29.700 0.089 0.000 1.187 56 E HN 0.147 nan 8.360 nan 0.000 0.419 57 V N 3.547 123.494 119.914 0.056 0.000 2.540 57 V HA 0.486 4.650 4.120 0.073 0.000 0.302 57 V C -0.054 176.079 176.094 0.065 0.000 1.035 57 V CA -0.622 61.723 62.300 0.074 0.000 0.873 57 V CB 1.796 33.632 31.823 0.021 0.000 0.992 57 V HN 0.801 nan 8.190 nan 0.000 0.428 58 T N 1.073 115.685 114.554 0.096 0.000 2.876 58 T HA 0.703 5.097 4.350 0.073 0.000 0.289 58 T C -0.613 174.152 174.700 0.110 0.000 1.014 58 T CA -0.546 61.601 62.100 0.077 0.000 0.986 58 T CB 1.437 70.340 68.868 0.059 0.000 1.021 58 T HN 0.612 nan 8.240 nan 0.000 0.458 59 c N 2.174 120.825 118.600 0.085 0.000 2.719 59 c HA 0.997 5.611 4.570 0.073 0.000 0.327 59 c C 0.365 174.496 174.090 0.069 0.000 1.238 59 c CA -0.515 55.873 56.329 0.099 0.000 1.727 59 c CB 0.665 43.224 42.510 0.082 0.000 2.256 59 c HN 1.402 nan 8.230 nan 0.000 0.489 60 c N -0.538 118.103 118.600 0.068 0.000 3.295 60 c HA 0.776 5.390 4.570 0.073 0.000 0.341 60 c C 0.140 174.255 174.090 0.041 0.000 1.418 60 c CA -0.500 55.857 56.329 0.047 0.000 1.240 60 c CB 0.855 43.391 42.510 0.042 0.000 1.562 60 c HN 0.746 nan 8.230 nan 0.000 0.457 61 S N -0.413 115.305 115.700 0.029 0.000 2.846 61 S HA 0.300 4.814 4.470 0.073 0.000 0.249 61 S C 0.177 174.786 174.600 0.015 0.000 1.028 61 S CA 0.021 58.235 58.200 0.023 0.000 1.043 61 S CB 0.263 63.474 63.200 0.019 0.000 0.990 61 S HN 0.904 nan 8.310 nan 0.000 0.564 62 T N 2.506 117.068 114.554 0.015 0.000 2.925 62 T HA 0.331 4.725 4.350 0.073 0.000 0.285 62 T C -0.595 174.105 174.700 -0.000 0.000 1.021 62 T CA -0.652 61.453 62.100 0.008 0.000 1.042 62 T CB 0.905 69.780 68.868 0.012 0.000 1.037 62 T HN -0.025 nan 8.240 nan 0.000 0.481 63 D N 2.249 122.642 120.400 -0.011 0.000 2.487 63 D HA 0.071 4.755 4.640 0.073 0.000 0.243 63 D C 0.456 176.731 176.300 -0.042 0.000 1.154 63 D CA 0.622 54.602 54.000 -0.034 0.000 0.876 63 D CB 0.243 41.021 40.800 -0.037 0.000 1.161 63 D HN 0.484 nan 8.370 nan 0.000 0.478 64 K N 0.866 121.210 120.400 -0.094 0.000 3.035 64 K HA -0.228 4.136 4.320 0.073 0.000 0.262 64 K C 0.782 177.433 176.600 0.085 0.000 1.024 64 K CA 0.634 56.843 56.287 -0.129 0.000 0.748 64 K CB -2.139 30.226 32.500 -0.225 0.000 1.247 64 K HN 0.654 nan 8.250 nan 0.000 0.482 65 c N -0.255 118.382 118.600 0.063 0.000 2.613 65 c HA 0.123 4.737 4.570 0.073 0.000 0.273 65 c C 0.896 175.037 174.090 0.084 0.000 1.304 65 c CA -0.099 56.272 56.329 0.071 0.000 1.702 65 c CB -1.002 41.533 42.510 0.042 0.000 1.792 65 c HN 0.534 nan 8.230 nan 0.000 0.588 66 N N 0.537 119.318 118.700 0.135 0.000 2.644 66 N HA 0.291 5.074 4.740 0.073 0.000 0.313 66 N C -2.878 172.675 175.510 0.072 0.000 1.863 66 N CA -1.428 51.670 53.050 0.080 0.000 0.918 66 N CB -0.134 38.365 38.487 0.020 0.000 1.320 66 N HN 0.376 nan 8.380 nan 0.000 0.490 67 P HA 0.072 nan 4.420 nan 0.000 0.274 67 P C -0.114 177.066 177.300 -0.199 0.000 1.256 67 P CA -0.222 62.657 63.100 -0.368 0.000 0.795 67 P CB 0.895 32.424 31.700 -0.286 0.000 1.038 68 H N 2.037 120.926 119.070 -0.302 0.000 2.972 68 H HA 0.010 4.604 4.556 0.062 0.000 0.343 68 H C -0.978 174.276 175.328 -0.125 0.000 1.054 68 H CA -0.346 55.597 56.048 -0.174 0.000 1.412 68 H CB 0.254 29.919 29.762 -0.161 0.000 1.385 68 H HN 0.247 nan 8.280 nan 0.000 0.600 69 P HA -0.208 nan 4.420 nan 0.000 0.220 69 P C 0.360 177.674 177.300 0.022 0.000 1.144 69 P CA 1.588 64.604 63.100 -0.139 0.000 0.800 69 P CB 0.230 31.805 31.700 -0.209 0.000 0.772 70 K N -0.898 119.647 120.400 0.242 0.000 2.417 70 K HA 0.115 4.479 4.320 0.073 0.000 0.196 70 K C 0.880 177.521 176.600 0.068 0.000 1.023 70 K CA 0.164 56.547 56.287 0.160 0.000 1.122 70 K CB 0.292 32.893 32.500 0.169 0.000 0.850 70 K HN 0.368 nan 8.250 nan 0.000 0.521 71 Q N 0.373 120.203 119.800 0.051 0.000 2.413 71 Q HA 0.333 4.717 4.340 0.073 0.000 0.276 71 Q C -0.826 175.169 176.000 -0.009 0.000 1.099 71 Q CA -0.890 54.910 55.803 -0.005 0.000 0.814 71 Q CB 2.319 31.029 28.738 -0.047 0.000 1.379 71 Q HN 0.018 nan 8.270 nan 0.000 0.436 72 R N 1.997 122.498 120.500 0.001 0.000 2.590 72 R HA 0.188 4.572 4.340 0.073 0.000 0.274 72 R C -1.981 174.341 176.300 0.035 0.000 1.061 72 R CA -1.004 55.105 56.100 0.015 0.000 1.081 72 R CB -0.119 30.192 30.300 0.018 0.000 0.984 72 R HN 0.382 nan 8.270 nan 0.000 0.448 73 P HA 0.265 nan 4.420 nan 0.000 0.276 73 P C 0.040 177.390 177.300 0.084 0.000 1.252 73 P CA -0.066 63.086 63.100 0.085 0.000 0.802 73 P CB 1.133 32.869 31.700 0.059 0.000 1.035 74 G N 0.000 108.859 108.800 0.099 0.000 0.000 74 G HA2 0.000 4.004 3.960 0.073 0.000 0.000 74 G HA3 0.000 4.004 3.960 0.073 0.000 0.000 74 G CA 0.000 45.131 45.100 0.051 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000