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 1hc9_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV 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 37.998 38.000 -0.003 0.000 0.000 2 V N 5.485 125.373 119.914 -0.042 0.000 2.398 2 V HA 0.536 4.699 4.120 0.070 0.000 0.286 2 V C -0.438 175.593 176.094 -0.104 0.000 1.026 2 V CA -0.258 61.999 62.300 -0.072 0.000 0.868 2 V CB 1.126 32.897 31.823 -0.086 0.000 0.982 2 V HN 0.756 nan 8.190 nan 0.000 0.443 3 c N 3.836 122.371 118.600 -0.109 0.000 2.707 3 c HA 0.555 5.167 4.570 0.070 0.000 0.313 3 c C 0.042 174.040 174.090 -0.152 0.000 1.209 3 c CA -0.940 55.317 56.329 -0.120 0.000 1.635 3 c CB 1.521 43.999 42.510 -0.054 0.000 2.206 3 c HN 0.813 nan 8.230 nan 0.000 0.485 4 H N 0.668 119.708 119.070 -0.051 0.000 2.707 4 H HA 0.389 4.988 4.556 0.071 0.000 0.359 4 H C 0.135 175.415 175.328 -0.079 0.000 1.113 4 H CA 0.837 56.855 56.048 -0.050 0.000 1.422 4 H CB 1.382 31.121 29.762 -0.039 0.000 1.443 4 H HN 0.662 nan 8.280 nan 0.000 0.591 5 T N 0.170 114.764 114.554 0.066 0.000 2.933 5 T HA 0.158 4.551 4.350 0.070 0.000 0.305 5 T C 0.728 175.438 174.700 0.017 0.000 1.092 5 T CA -0.606 61.495 62.100 0.002 0.000 1.008 5 T CB 0.779 69.644 68.868 -0.004 0.000 1.102 5 T HN 0.682 nan 8.240 nan 0.000 0.469 6 T N 1.281 115.838 114.554 0.005 0.000 3.144 6 T HA 0.331 4.724 4.350 0.070 0.000 0.249 6 T C 1.837 176.552 174.700 0.025 0.000 1.089 6 T CA 0.364 62.475 62.100 0.018 0.000 0.989 6 T CB 0.001 68.884 68.868 0.025 0.000 0.992 6 T HN 0.600 nan 8.240 nan 0.000 0.540 7 A N 1.913 124.749 122.820 0.026 0.000 2.119 7 A HA 0.256 4.618 4.320 0.070 0.000 0.216 7 A C 1.556 179.152 177.584 0.020 0.000 1.152 7 A CA 0.699 52.754 52.037 0.031 0.000 0.708 7 A CB -0.569 18.452 19.000 0.035 0.000 0.805 7 A HN 0.657 nan 8.150 nan 0.000 0.460 8 T N -3.124 111.438 114.554 0.014 0.000 2.940 8 T HA 0.588 4.981 4.350 0.070 0.000 0.288 8 T C -0.360 174.340 174.700 0.001 0.000 1.033 8 T CA -0.226 61.879 62.100 0.008 0.000 1.033 8 T CB 1.701 70.574 68.868 0.007 0.000 1.079 8 T HN 0.161 nan 8.240 nan 0.000 0.496 9 S N 2.445 118.143 115.700 -0.005 0.000 2.756 9 S HA 0.585 5.097 4.470 0.070 0.000 0.303 9 S C -2.174 172.417 174.600 -0.014 0.000 1.135 9 S CA -1.059 57.133 58.200 -0.014 0.000 1.066 9 S CB 0.138 63.330 63.200 -0.015 0.000 1.008 9 S HN 0.887 nan 8.310 nan 0.000 0.482 10 P HA 0.396 nan 4.420 nan 0.000 0.275 10 P C -0.150 177.140 177.300 -0.017 0.000 1.266 10 P CA -0.660 62.423 63.100 -0.028 0.000 0.793 10 P CB 0.444 32.123 31.700 -0.034 0.000 1.074 11 I N 0.609 121.163 120.570 -0.025 0.000 2.775 11 I HA 0.024 4.236 4.170 0.070 0.000 0.290 11 I C 1.083 177.222 176.117 0.037 0.000 1.203 11 I CA 0.796 62.097 61.300 0.003 0.000 1.433 11 I CB 0.198 38.187 38.000 -0.018 0.000 1.354 11 I HN 0.505 nan 8.210 nan 0.000 0.579 12 S N 4.448 120.186 115.700 0.062 0.000 2.651 12 S HA 0.821 5.333 4.470 0.070 0.000 0.279 12 S C -0.790 173.840 174.600 0.051 0.000 1.148 12 S CA -0.990 57.247 58.200 0.061 0.000 0.837 12 S CB 1.881 65.092 63.200 0.018 0.000 1.138 12 S HN 0.736 nan 8.310 nan 0.000 0.478 13 A N 1.081 123.885 122.820 -0.027 0.000 2.249 13 A HA 0.736 5.098 4.320 0.070 0.000 0.314 13 A C 0.091 177.619 177.584 -0.094 0.000 1.290 13 A CA -0.510 51.429 52.037 -0.164 0.000 0.893 13 A CB -0.168 18.660 19.000 -0.286 0.000 1.165 13 A HN 1.854 nan 8.150 nan 0.000 0.530 14 V N 0.317 120.183 119.914 -0.079 0.000 2.960 14 V HA 0.758 4.920 4.120 0.070 0.000 0.315 14 V C 0.037 176.104 176.094 -0.044 0.000 1.087 14 V CA -0.659 61.613 62.300 -0.047 0.000 0.982 14 V CB 1.433 33.241 31.823 -0.024 0.000 1.039 14 V HN 0.644 nan 8.190 nan 0.000 0.437 15 T N 2.429 116.965 114.554 -0.029 0.000 2.814 15 T HA 0.279 4.671 4.350 0.070 0.000 0.297 15 T C 0.242 174.936 174.700 -0.011 0.000 0.956 15 T CA 0.033 62.119 62.100 -0.022 0.000 1.123 15 T CB 0.082 68.941 68.868 -0.016 0.000 0.902 15 T HN 0.965 nan 8.240 nan 0.000 0.528 16 c N 6.630 125.226 118.600 -0.006 0.000 2.689 16 c HA 0.301 4.913 4.570 0.070 0.000 0.409 16 c C -0.961 173.135 174.090 0.010 0.000 1.293 16 c CA -1.107 55.227 56.329 0.007 0.000 2.136 16 c CB -0.425 42.094 42.510 0.015 0.000 2.719 16 c HN 0.698 nan 8.230 nan 0.000 0.644 17 P HA 0.264 nan 4.420 nan 0.000 0.274 17 P C -2.758 174.551 177.300 0.015 0.000 1.256 17 P CA -1.144 61.966 63.100 0.015 0.000 0.795 17 P CB -0.485 31.227 31.700 0.020 0.000 1.038 18 P HA 0.079 nan 4.420 nan 0.000 0.265 18 P C 1.038 178.345 177.300 0.012 0.000 1.193 18 P CA 1.386 64.492 63.100 0.010 0.000 0.765 18 P CB -0.218 31.487 31.700 0.008 0.000 0.823 19 G N 2.030 110.837 108.800 0.011 0.000 2.225 19 G HA2 -0.256 3.747 3.960 0.070 0.000 0.254 19 G HA3 -0.256 3.747 3.960 0.070 0.000 0.254 19 G C -0.017 174.893 174.900 0.017 0.000 0.988 19 G CA -0.225 44.882 45.100 0.012 0.000 0.625 19 G HN 0.585 nan 8.290 nan 0.000 0.527 20 E N 0.985 121.198 120.200 0.022 0.000 2.101 20 E HA 0.372 4.765 4.350 0.070 0.000 0.260 20 E C -0.129 176.491 176.600 0.032 0.000 0.897 20 E CA -0.569 55.851 56.400 0.033 0.000 0.744 20 E CB 0.426 30.153 29.700 0.045 0.000 1.140 20 E HN 0.285 nan 8.360 nan 0.000 0.419 21 N N 2.899 121.617 118.700 0.031 0.000 2.235 21 N HA 0.124 4.906 4.740 0.070 0.000 0.231 21 N C -0.599 174.930 175.510 0.032 0.000 1.177 21 N CA 0.065 53.130 53.050 0.026 0.000 0.874 21 N CB 0.626 39.123 38.487 0.017 0.000 1.097 21 N HN 0.281 nan 8.380 nan 0.000 0.518 22 L N -2.215 119.038 121.223 0.050 0.000 2.350 22 L HA 0.729 5.111 4.340 0.070 0.000 0.260 22 L C -0.476 176.450 176.870 0.093 0.000 1.015 22 L CA -1.137 53.740 54.840 0.061 0.000 0.821 22 L CB 0.919 43.014 42.059 0.061 0.000 1.370 22 L HN -0.250 nan 8.230 nan 0.000 0.416 23 c N 0.793 119.446 118.600 0.088 0.000 2.401 23 c HA 0.925 5.537 4.570 0.070 0.000 0.356 23 c C -0.576 173.614 174.090 0.166 0.000 1.192 23 c CA -0.402 55.978 56.329 0.085 0.000 2.028 23 c CB 0.833 43.362 42.510 0.032 0.000 2.344 23 c HN 0.934 nan 8.230 nan 0.000 0.525 24 Y N -0.630 119.696 120.300 0.044 0.000 2.609 24 Y HA 0.777 5.366 4.550 0.066 0.000 0.336 24 Y C -0.866 175.066 175.900 0.054 0.000 1.129 24 Y CA -1.260 56.865 58.100 0.042 0.000 1.040 24 Y CB 1.086 39.567 38.460 0.036 0.000 1.310 24 Y HN 0.721 nan 8.280 nan 0.000 0.460 25 R N 3.298 123.905 120.500 0.179 0.000 2.538 25 R HA 0.520 4.902 4.340 0.070 0.000 0.292 25 R C -1.925 174.522 176.300 0.245 0.000 1.008 25 R CA -0.849 55.305 56.100 0.090 0.000 0.896 25 R CB 1.650 31.963 30.300 0.022 0.000 1.187 25 R HN 0.925 nan 8.270 nan 0.000 0.440 26 K N 5.818 126.397 120.400 0.298 0.000 2.345 26 K HA 0.447 4.809 4.320 0.070 0.000 0.255 26 K C -1.234 175.546 176.600 0.300 0.000 0.934 26 K CA -0.575 55.910 56.287 0.331 0.000 0.801 26 K CB 1.445 34.209 32.500 0.439 0.000 1.137 26 K HN 0.548 nan 8.250 nan 0.000 0.424 27 M N 4.397 124.154 119.600 0.261 0.000 2.457 27 M HA 0.534 5.056 4.480 0.070 0.000 0.300 27 M C -1.448 175.046 176.300 0.323 0.000 1.141 27 M CA -0.811 54.582 55.300 0.155 0.000 0.901 27 M CB 1.727 34.337 32.600 0.016 0.000 1.687 27 M HN 0.786 nan 8.290 nan 0.000 0.449 28 W N 0.992 122.330 121.300 0.063 0.000 3.066 28 W HA 0.714 5.365 4.660 -0.015 0.000 0.330 28 W C -2.345 174.240 176.519 0.109 0.000 1.253 28 W CA -0.867 56.543 57.345 0.109 0.000 1.187 28 W CB 0.386 29.947 29.460 0.167 0.000 1.434 28 W HN 0.555 nan 8.180 nan 0.000 0.572 29 c N 3.927 122.705 118.600 0.297 0.000 2.369 29 c HA 0.502 5.115 4.570 0.070 0.000 0.358 29 c C 0.299 174.530 174.090 0.237 0.000 1.274 29 c CA 0.159 56.575 56.329 0.145 0.000 1.935 29 c CB -0.672 41.921 42.510 0.137 0.000 2.431 29 c HN 0.592 nan 8.230 nan 0.000 0.545 30 D N 2.182 122.652 120.400 0.116 0.000 2.650 30 D HA 0.407 5.089 4.640 0.070 0.000 0.255 30 D C 0.868 177.237 176.300 0.115 0.000 1.135 30 D CA -0.363 53.752 54.000 0.192 0.000 1.099 30 D CB 0.752 41.681 40.800 0.215 0.000 1.273 30 D HN 0.391 nan 8.370 nan 0.000 0.628 31 A N -0.728 122.141 122.820 0.082 0.000 2.042 31 A HA -0.127 4.235 4.320 0.070 0.000 0.222 31 A C 1.364 178.767 177.584 -0.302 0.000 1.167 31 A CA 1.146 53.096 52.037 -0.144 0.000 0.649 31 A CB -1.011 17.822 19.000 -0.278 0.000 0.809 31 A HN 0.449 nan 8.150 nan 0.000 0.457 32 F N -2.214 117.738 119.950 0.003 0.000 2.668 32 F HA 0.189 4.759 4.527 0.071 0.000 0.297 32 F C 1.819 177.608 175.800 -0.019 0.000 1.124 32 F CA -0.830 57.165 58.000 -0.009 0.000 1.353 32 F CB -0.790 38.202 39.000 -0.013 0.000 0.992 32 F HN 0.218 nan 8.300 nan 0.000 0.524 33 c N 0.305 118.964 118.600 0.097 0.000 2.413 33 c HA -0.214 4.398 4.570 0.070 0.000 0.276 33 c C 3.130 177.246 174.090 0.043 0.000 1.248 33 c CA 2.135 58.496 56.329 0.054 0.000 1.742 33 c CB -1.060 41.471 42.510 0.035 0.000 2.017 33 c HN 0.668 nan 8.230 nan 0.000 0.481 34 S N 0.774 116.494 115.700 0.033 0.000 2.382 34 S HA -0.157 4.356 4.470 0.070 0.000 0.228 34 S C 1.727 176.350 174.600 0.038 0.000 1.027 34 S CA 2.050 60.264 58.200 0.024 0.000 0.991 34 S CB -0.634 62.570 63.200 0.007 0.000 0.823 34 S HN 0.809 nan 8.310 nan 0.000 0.469 35 S N 1.526 117.267 115.700 0.067 0.000 2.468 35 S HA 0.245 4.758 4.470 0.070 0.000 0.226 35 S C 1.840 176.477 174.600 0.061 0.000 1.051 35 S CA -0.310 57.933 58.200 0.072 0.000 0.943 35 S CB -0.251 63.014 63.200 0.107 0.000 0.810 35 S HN 0.543 nan 8.310 nan 0.000 0.509 36 R N 1.141 121.687 120.500 0.076 0.000 2.282 36 R HA 0.462 4.844 4.340 0.070 0.000 0.195 36 R C 1.183 177.489 176.300 0.011 0.000 0.909 36 R CA 0.404 56.525 56.100 0.034 0.000 1.039 36 R CB 0.285 30.598 30.300 0.021 0.000 1.015 36 R HN 0.535 nan 8.270 nan 0.000 0.513 37 G N 1.779 110.587 108.800 0.014 0.000 2.698 37 G HA2 -0.255 3.747 3.960 0.070 0.000 0.225 37 G HA3 -0.255 3.747 3.960 0.070 0.000 0.225 37 G C -1.074 173.801 174.900 -0.041 0.000 1.345 37 G CA -0.838 44.255 45.100 -0.012 0.000 0.871 37 G HN 0.122 nan 8.290 nan 0.000 0.540 38 K N -0.577 119.779 120.400 -0.074 0.000 2.258 38 K HA 0.476 4.838 4.320 0.070 0.000 0.264 38 K C 0.713 177.165 176.600 -0.247 0.000 1.007 38 K CA -0.527 55.676 56.287 -0.139 0.000 0.941 38 K CB 1.170 33.607 32.500 -0.106 0.000 0.966 38 K HN 0.458 nan 8.250 nan 0.000 0.480 39 V N 2.275 121.907 119.914 -0.470 0.000 2.811 39 V HA 0.051 4.213 4.120 0.070 0.000 0.302 39 V C 0.024 175.803 176.094 -0.525 0.000 1.063 39 V CA -0.279 61.646 62.300 -0.625 0.000 1.088 39 V CB 1.204 32.258 31.823 -1.282 0.000 0.982 39 V HN 0.403 nan 8.190 nan 0.000 0.485 40 V N 4.283 123.999 119.914 -0.330 0.000 2.444 40 V HA 0.432 4.594 4.120 0.070 0.000 0.294 40 V C -0.191 175.851 176.094 -0.087 0.000 1.022 40 V CA -0.542 61.643 62.300 -0.192 0.000 0.850 40 V CB 1.558 33.274 31.823 -0.179 0.000 0.992 40 V HN 0.962 nan 8.190 nan 0.000 0.426 41 E N 5.131 125.340 120.200 0.015 0.000 2.176 41 E HA 0.711 5.103 4.350 0.070 0.000 0.267 41 E C -1.701 174.904 176.600 0.007 0.000 0.893 41 E CA -0.574 55.894 56.400 0.114 0.000 0.761 41 E CB 1.582 31.500 29.700 0.364 0.000 1.133 41 E HN 0.631 nan 8.360 nan 0.000 0.409 42 L N 3.382 124.540 121.223 -0.109 0.000 2.381 42 L HA 0.870 5.252 4.340 0.070 0.000 0.268 42 L C 0.307 176.918 176.870 -0.430 0.000 0.997 42 L CA -0.718 53.938 54.840 -0.307 0.000 0.818 42 L CB 2.182 44.172 42.059 -0.115 0.000 1.310 42 L HN 0.775 nan 8.230 nan 0.000 0.416 43 G N 0.402 108.744 108.800 -0.764 0.000 2.427 43 G HA2 0.419 4.421 3.960 0.070 0.000 0.306 43 G HA3 0.419 4.421 3.960 0.070 0.000 0.306 43 G C -1.874 172.880 174.900 -0.244 0.000 1.280 43 G CA -0.468 44.379 45.100 -0.422 0.000 0.837 43 G HN 0.601 nan 8.290 nan 0.000 0.482 44 c N -0.278 118.362 118.600 0.065 0.000 2.401 44 c HA 1.042 5.655 4.570 0.070 0.000 0.356 44 c C 0.673 174.938 174.090 0.293 0.000 1.192 44 c CA 0.594 57.014 56.329 0.151 0.000 2.028 44 c CB 0.730 43.289 42.510 0.081 0.000 2.344 44 c HN 1.573 nan 8.230 nan 0.000 0.525 45 A N 0.152 123.096 122.820 0.206 0.000 2.597 45 A HA 0.740 5.102 4.320 0.070 0.000 0.292 45 A C 0.009 177.633 177.584 0.067 0.000 1.057 45 A CA 0.296 52.409 52.037 0.128 0.000 0.674 45 A CB 0.169 19.222 19.000 0.088 0.000 1.278 45 A HN 1.288 nan 8.150 nan 0.000 0.416 46 A N 0.127 122.966 122.820 0.030 0.000 1.911 46 A HA 0.466 4.828 4.320 0.070 0.000 0.212 46 A C 1.245 178.834 177.584 0.008 0.000 1.189 46 A CA 2.104 54.152 52.037 0.018 0.000 0.639 46 A CB -0.430 18.575 19.000 0.009 0.000 0.839 46 A HN 2.019 nan 8.150 nan 0.000 0.449 47 T N -4.046 110.503 114.554 -0.010 0.000 2.908 47 T HA 0.428 4.820 4.350 0.070 0.000 0.290 47 T C -0.303 174.372 174.700 -0.041 0.000 1.034 47 T CA -0.699 61.388 62.100 -0.020 0.000 1.010 47 T CB 1.005 69.855 68.868 -0.029 0.000 1.068 47 T HN 0.328 nan 8.240 nan 0.000 0.481 48 c N 4.044 122.624 118.600 -0.034 0.000 2.633 48 c HA 0.357 4.969 4.570 0.070 0.000 0.415 48 c C -1.875 172.153 174.090 -0.103 0.000 1.393 48 c CA -0.977 55.322 56.329 -0.050 0.000 1.700 48 c CB -0.981 41.517 42.510 -0.020 0.000 2.541 48 c HN 0.746 nan 8.230 nan 0.000 0.603 49 P HA 0.101 nan 4.420 nan 0.000 0.266 49 P C -0.509 176.703 177.300 -0.147 0.000 1.195 49 P CA 0.368 63.334 63.100 -0.224 0.000 0.768 49 P CB 0.439 31.902 31.700 -0.395 0.000 0.838 50 S N 2.312 117.933 115.700 -0.132 0.000 2.533 50 S HA 0.096 4.609 4.470 0.070 0.000 0.282 50 S C 0.033 174.555 174.600 -0.130 0.000 1.304 50 S CA -0.563 57.572 58.200 -0.110 0.000 1.063 50 S CB 0.364 63.505 63.200 -0.099 0.000 0.881 50 S HN 0.448 nan 8.310 nan 0.000 0.493 51 K N 2.964 123.296 120.400 -0.113 0.000 2.263 51 K HA 0.271 4.634 4.320 0.070 0.000 0.272 51 K C -0.369 176.131 176.600 -0.167 0.000 1.033 51 K CA -0.561 55.645 56.287 -0.136 0.000 0.884 51 K CB 0.580 33.026 32.500 -0.089 0.000 1.107 51 K HN 0.640 nan 8.250 nan 0.000 0.460 52 K N 4.040 124.271 120.400 -0.281 0.000 2.138 52 K HA 0.122 4.484 4.320 0.070 0.000 0.251 52 K C -1.888 174.541 176.600 -0.285 0.000 1.015 52 K CA -1.940 54.155 56.287 -0.320 0.000 0.917 52 K CB 0.591 32.748 32.500 -0.572 0.000 1.021 52 K HN 0.353 nan 8.250 nan 0.000 0.485 53 P HA -0.201 nan 4.420 nan 0.000 0.216 53 P C 0.707 178.023 177.300 0.026 0.000 1.150 53 P CA 1.537 64.631 63.100 -0.010 0.000 0.843 53 P CB -0.017 31.731 31.700 0.081 0.000 0.787 54 Y N -1.729 118.581 120.300 0.017 0.000 2.523 54 Y HA 0.299 4.902 4.550 0.088 0.000 0.279 54 Y C 0.567 176.515 175.900 0.081 0.000 1.139 54 Y CA -0.606 57.521 58.100 0.045 0.000 1.296 54 Y CB -1.133 37.355 38.460 0.046 0.000 1.045 54 Y HN -0.060 nan 8.280 nan 0.000 0.538 55 E N 1.441 121.414 120.200 -0.379 0.000 2.280 55 E HA 0.310 4.702 4.350 0.070 0.000 0.264 55 E C -0.817 175.764 176.600 -0.032 0.000 1.064 55 E CA -0.682 55.620 56.400 -0.164 0.000 0.900 55 E CB 1.066 30.564 29.700 -0.337 0.000 1.123 55 E HN 0.319 nan 8.360 nan 0.000 0.418 56 E N 0.862 121.097 120.200 0.059 0.000 2.218 56 E HA 0.391 4.784 4.350 0.070 0.000 0.263 56 E C -1.428 175.215 176.600 0.070 0.000 0.879 56 E CA -0.493 55.939 56.400 0.053 0.000 0.762 56 E CB 2.153 31.892 29.700 0.065 0.000 1.166 56 E HN 0.078 nan 8.360 nan 0.000 0.415 57 V N 2.316 122.257 119.914 0.044 0.000 2.709 57 V HA 0.498 4.660 4.120 0.070 0.000 0.308 57 V C -0.427 175.703 176.094 0.061 0.000 1.062 57 V CA -0.621 61.719 62.300 0.067 0.000 0.901 57 V CB 2.367 34.206 31.823 0.027 0.000 1.003 57 V HN 0.672 nan 8.190 nan 0.000 0.425 58 T N 2.934 117.544 114.554 0.093 0.000 2.879 58 T HA 0.446 4.838 4.350 0.070 0.000 0.290 58 T C -0.829 173.936 174.700 0.109 0.000 0.993 58 T CA -0.273 61.873 62.100 0.076 0.000 0.975 58 T CB 1.158 70.061 68.868 0.057 0.000 0.981 58 T HN 0.704 nan 8.240 nan 0.000 0.439 59 c N 3.530 122.181 118.600 0.085 0.000 2.408 59 c HA 0.851 5.463 4.570 0.070 0.000 0.321 59 c C 0.568 174.699 174.090 0.068 0.000 1.245 59 c CA -1.007 55.381 56.329 0.099 0.000 1.523 59 c CB -0.799 41.758 42.510 0.078 0.000 2.178 59 c HN 1.154 nan 8.230 nan 0.000 0.488 60 c N 1.386 120.028 118.600 0.070 0.000 3.154 60 c HA 0.922 5.534 4.570 0.070 0.000 0.312 60 c C 0.543 174.660 174.090 0.044 0.000 1.349 60 c CA -0.498 55.860 56.329 0.049 0.000 1.518 60 c CB 1.227 43.763 42.510 0.045 0.000 1.934 60 c HN 0.858 nan 8.230 nan 0.000 0.462 61 S N -1.044 114.675 115.700 0.032 0.000 2.843 61 S HA 0.411 4.923 4.470 0.070 0.000 0.249 61 S C -0.005 174.605 174.600 0.017 0.000 1.047 61 S CA 0.100 58.316 58.200 0.026 0.000 1.042 61 S CB -0.699 62.514 63.200 0.022 0.000 0.936 61 S HN 1.324 nan 8.310 nan 0.000 0.531 62 T N -1.256 113.308 114.554 0.016 0.000 2.908 62 T HA 0.551 4.944 4.350 0.070 0.000 0.290 62 T C -1.028 173.673 174.700 0.001 0.000 1.034 62 T CA -0.747 61.358 62.100 0.008 0.000 1.010 62 T CB 1.033 69.907 68.868 0.011 0.000 1.068 62 T HN -0.010 nan 8.240 nan 0.000 0.481 63 D N 1.917 122.310 120.400 -0.012 0.000 2.583 63 D HA 0.059 4.742 4.640 0.070 0.000 0.232 63 D C 0.606 176.880 176.300 -0.043 0.000 1.128 63 D CA 0.740 54.718 54.000 -0.036 0.000 0.859 63 D CB 0.267 41.043 40.800 -0.040 0.000 1.169 63 D HN 0.721 nan 8.370 nan 0.000 0.481 64 K N 0.398 120.736 120.400 -0.104 0.000 3.016 64 K HA -0.240 4.123 4.320 0.070 0.000 0.262 64 K C 1.043 177.701 176.600 0.097 0.000 1.043 64 K CA 0.720 56.922 56.287 -0.141 0.000 0.761 64 K CB -2.166 30.227 32.500 -0.179 0.000 1.230 64 K HN 0.691 nan 8.250 nan 0.000 0.485 65 c N -0.097 118.546 118.600 0.071 0.000 2.576 65 c HA 0.077 4.690 4.570 0.070 0.000 0.267 65 c C 0.990 175.138 174.090 0.097 0.000 1.364 65 c CA 0.074 56.451 56.329 0.079 0.000 1.723 65 c CB -0.848 41.690 42.510 0.046 0.000 1.778 65 c HN 0.518 nan 8.230 nan 0.000 0.572 66 N N 1.105 119.898 118.700 0.155 0.000 2.806 66 N HA 0.303 5.085 4.740 0.070 0.000 0.315 66 N C -2.907 172.651 175.510 0.080 0.000 1.738 66 N CA -1.503 51.606 53.050 0.098 0.000 0.993 66 N CB -0.203 38.310 38.487 0.043 0.000 1.324 66 N HN 0.408 nan 8.380 nan 0.000 0.493 67 P HA 0.033 nan 4.420 nan 0.000 0.274 67 P C -0.119 177.060 177.300 -0.202 0.000 1.237 67 P CA -0.123 62.750 63.100 -0.378 0.000 0.793 67 P CB 0.964 32.493 31.700 -0.285 0.000 0.977 68 H N 2.560 121.443 119.070 -0.310 0.000 2.790 68 H HA 0.073 4.671 4.556 0.070 0.000 0.358 68 H C -1.577 173.670 175.328 -0.135 0.000 1.103 68 H CA -1.121 54.821 56.048 -0.177 0.000 1.426 68 H CB 0.447 30.111 29.762 -0.163 0.000 1.424 68 H HN 0.158 nan 8.280 nan 0.000 0.599 69 P HA -0.166 nan 4.420 nan 0.000 0.217 69 P C 0.766 178.094 177.300 0.046 0.000 1.148 69 P CA 1.651 64.644 63.100 -0.178 0.000 0.834 69 P CB 0.270 31.796 31.700 -0.290 0.000 0.783 70 K N -0.770 119.840 120.400 0.350 0.000 2.546 70 K HA 0.098 4.461 4.320 0.070 0.000 0.198 70 K C 0.491 177.132 176.600 0.068 0.000 1.028 70 K CA 0.593 56.988 56.287 0.179 0.000 1.150 70 K CB 0.006 32.575 32.500 0.116 0.000 0.876 70 K HN 0.321 nan 8.250 nan 0.000 0.508 71 Q N 0.004 119.831 119.800 0.046 0.000 2.462 71 Q HA 0.363 4.745 4.340 0.070 0.000 0.285 71 Q C -0.551 175.436 176.000 -0.022 0.000 1.035 71 Q CA -0.598 55.197 55.803 -0.014 0.000 0.799 71 Q CB 2.163 30.858 28.738 -0.070 0.000 1.452 71 Q HN 0.044 nan 8.270 nan 0.000 0.404 72 R N 1.249 121.744 120.500 -0.009 0.000 2.536 72 R HA 0.546 4.929 4.340 0.070 0.000 0.279 72 R C -1.991 174.324 176.300 0.025 0.000 1.001 72 R CA -1.558 54.544 56.100 0.004 0.000 1.027 72 R CB 0.649 30.956 30.300 0.012 0.000 1.096 72 R HN 0.367 nan 8.270 nan 0.000 0.502 73 P HA 0.169 nan 4.420 nan 0.000 0.274 73 P C 0.069 177.415 177.300 0.076 0.000 1.256 73 P CA 0.127 63.271 63.100 0.073 0.000 0.795 73 P CB 0.701 32.431 31.700 0.050 0.000 1.038 74 G N 0.000 108.852 108.800 0.086 0.000 0.000 74 G HA2 0.000 4.002 3.960 0.070 0.000 0.000 74 G HA3 0.000 4.002 3.960 0.070 0.000 0.000 74 G CA 0.000 45.131 45.100 0.052 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000