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 2abx_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATIP SSAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNHPPK RQPG 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 0.000 176.107 176.117 -0.017 0.000 0.000 1 I CA 0.000 61.289 61.300 -0.018 0.000 0.000 1 I CB 0.000 37.987 38.000 -0.022 0.000 0.000 2 V N 3.369 123.268 119.914 -0.025 0.000 6.049 2 V HA 0.475 4.595 4.120 0.001 0.000 0.066 2 V C 0.449 176.532 176.094 -0.018 0.000 0.830 2 V CA 0.395 62.688 62.300 -0.013 0.000 1.223 2 V CB 0.131 31.959 31.823 0.008 0.000 2.267 2 V HN 0.827 nan 8.190 nan 0.000 0.464 3 c N 1.286 119.899 118.600 0.021 0.000 2.405 3 c HA 0.885 5.455 4.570 0.001 0.000 0.365 3 c C -0.242 173.972 174.090 0.206 0.000 1.233 3 c CA 0.150 56.518 56.329 0.065 0.000 2.230 3 c CB -0.168 42.367 42.510 0.041 0.000 2.443 3 c HN 0.835 nan 8.230 nan 0.000 0.556 4 H N 1.825 120.899 119.070 0.007 0.000 2.852 4 H HA 0.521 5.078 4.556 0.001 0.000 0.274 4 H C 0.274 175.635 175.328 0.056 0.000 1.321 4 H CA 0.764 56.825 56.048 0.021 0.000 1.582 4 H CB 0.998 30.774 29.762 0.025 0.000 1.699 4 H HN 1.193 nan 8.280 nan 0.000 0.546 5 T N -1.815 112.763 114.554 0.040 0.000 2.644 5 T HA 0.273 4.623 4.350 0.001 0.000 0.288 5 T C 0.511 175.137 174.700 -0.124 0.000 1.332 5 T CA -0.436 61.645 62.100 -0.031 0.000 1.077 5 T CB 0.714 69.578 68.868 -0.006 0.000 1.799 5 T HN 0.144 nan 8.240 nan 0.000 0.451 6 T N 1.239 115.690 114.554 -0.171 0.000 3.244 6 T HA 0.462 4.813 4.350 0.001 0.000 0.422 6 T C 0.766 175.392 174.700 -0.124 0.000 1.121 6 T CA 0.835 62.846 62.100 -0.148 0.000 1.112 6 T CB -1.043 67.737 68.868 -0.146 0.000 1.369 6 T HN 2.109 nan 8.240 nan 0.000 0.513 7 A N 0.023 122.762 122.820 -0.134 0.000 3.555 7 A HA 0.320 4.640 4.320 0.001 0.000 0.360 7 A C 0.415 177.939 177.584 -0.100 0.000 1.016 7 A CA -0.142 51.804 52.037 -0.152 0.000 0.695 7 A CB -2.163 16.764 19.000 -0.121 0.000 1.886 7 A HN 1.660 nan 8.150 nan 0.000 0.398 8 T N -0.251 114.249 114.554 -0.089 0.000 3.173 8 T HA 0.078 4.429 4.350 0.001 0.000 0.441 8 T C 0.926 175.601 174.700 -0.042 0.000 0.771 8 T CA 1.393 63.466 62.100 -0.045 0.000 2.303 8 T CB -2.407 66.447 68.868 -0.024 0.000 1.682 8 T HN 2.437 nan 8.240 nan 0.000 0.651 9 I N -0.993 119.551 120.570 -0.043 0.000 1.727 9 I HA -0.267 3.903 4.170 0.001 0.000 0.309 9 I C -1.290 174.797 176.117 -0.051 0.000 3.190 9 I CA 0.739 62.016 61.300 -0.038 0.000 1.062 9 I CB -1.996 35.990 38.000 -0.022 0.000 2.588 9 I HN 0.406 nan 8.210 nan 0.000 0.692 10 P HA -0.056 nan 4.420 nan 0.000 0.221 10 P C -0.060 177.200 177.300 -0.067 0.000 1.141 10 P CA 2.058 65.130 63.100 -0.047 0.000 0.794 10 P CB -0.136 31.545 31.700 -0.032 0.000 0.764 11 S N -3.206 112.451 115.700 -0.071 0.000 3.161 11 S HA -0.082 4.388 4.470 0.001 0.000 0.856 11 S C 0.330 174.870 174.600 -0.100 0.000 1.047 11 S CA 0.284 58.426 58.200 -0.097 0.000 1.225 11 S CB -1.512 61.616 63.200 -0.119 0.000 0.864 11 S HN 0.210 nan 8.310 nan 0.000 0.251 12 S N 0.572 116.191 115.700 -0.135 0.000 3.029 12 S HA 0.534 5.005 4.470 0.001 0.000 0.244 12 S C 0.791 175.215 174.600 -0.293 0.000 0.814 12 S CA 0.726 58.835 58.200 -0.151 0.000 1.148 12 S CB 0.081 63.235 63.200 -0.077 0.000 1.253 12 S HN 2.315 nan 8.310 nan 0.000 0.555 13 A N -0.330 122.210 122.820 -0.467 0.000 4.287 13 A HA -0.283 4.037 4.320 0.001 0.000 0.258 13 A C 1.625 179.119 177.584 -0.149 0.000 0.811 13 A CA 1.746 53.085 52.037 -1.163 0.000 1.245 13 A CB -2.358 14.775 19.000 -3.111 0.000 1.055 13 A HN 1.251 nan 8.150 nan 0.000 0.763 14 V N -1.794 118.089 119.914 -0.051 0.000 0.676 14 V HA -0.514 3.606 4.120 0.001 0.000 0.092 14 V C 2.082 178.289 176.094 0.188 0.000 1.105 14 V CA 4.910 67.260 62.300 0.083 0.000 3.165 14 V CB -1.797 30.038 31.823 0.020 0.000 0.372 14 V HN 2.890 nan 8.190 nan 0.000 0.345 15 T N -3.315 111.342 114.554 0.172 0.000 4.081 15 T HA -0.193 4.157 4.350 0.001 0.000 0.364 15 T C 0.794 175.528 174.700 0.057 0.000 0.757 15 T CA 0.872 63.037 62.100 0.109 0.000 2.003 15 T CB -2.885 66.015 68.868 0.054 0.000 1.820 15 T HN 2.476 nan 8.240 nan 0.000 0.875 16 c N -0.411 118.217 118.600 0.047 0.000 1.528 16 c HA -0.140 4.430 4.570 0.001 0.000 0.085 16 c C 0.477 174.586 174.090 0.032 0.000 0.329 16 c CA 0.796 57.145 56.329 0.032 0.000 0.579 16 c CB -2.301 40.224 42.510 0.026 0.000 2.519 16 c HN 0.804 nan 8.230 nan 0.000 0.862 17 P HA 0.314 nan 4.420 nan 0.000 0.336 17 P C -1.750 175.567 177.300 0.027 0.000 1.435 17 P CA 0.674 63.793 63.100 0.033 0.000 0.860 17 P CB -1.083 30.641 31.700 0.040 0.000 2.095 18 P HA 0.253 nan 4.420 nan 0.000 0.311 18 P C 0.842 178.154 177.300 0.020 0.000 1.351 18 P CA 0.480 63.592 63.100 0.020 0.000 0.841 18 P CB -0.286 31.425 31.700 0.018 0.000 2.109 19 G N -0.591 108.220 108.800 0.017 0.000 3.274 19 G HA2 -0.217 3.743 3.960 0.001 0.000 0.313 19 G HA3 -0.217 3.743 3.960 0.001 0.000 0.313 19 G C -0.854 174.053 174.900 0.012 0.000 1.295 19 G CA 0.958 46.067 45.100 0.016 0.000 1.004 19 G HN 0.685 nan 8.290 nan 0.000 0.614 20 E N -0.137 120.071 120.200 0.013 0.000 6.559 20 E HA 0.407 4.757 4.350 0.001 0.000 0.203 20 E C -0.392 176.214 176.600 0.009 0.000 0.998 20 E CA 1.435 57.840 56.400 0.008 0.000 1.460 20 E CB -1.194 28.509 29.700 0.005 0.000 0.870 20 E HN 2.310 nan 8.360 nan 0.000 0.306 21 N N 1.784 120.490 118.700 0.010 0.000 4.756 21 N HA 0.043 4.783 4.740 0.001 0.000 0.378 21 N C -0.787 174.737 175.510 0.023 0.000 2.044 21 N CA -0.071 52.986 53.050 0.012 0.000 2.654 21 N CB -0.397 38.096 38.487 0.011 0.000 0.449 21 N HN 0.711 nan 8.380 nan 0.000 0.584 22 L N -2.015 119.222 121.223 0.023 0.000 0.664 22 L HA -0.250 4.090 4.340 0.001 0.000 0.356 22 L C -0.790 176.106 176.870 0.043 0.000 1.055 22 L CA 1.758 56.618 54.840 0.033 0.000 1.223 22 L CB -0.501 41.584 42.059 0.043 0.000 0.112 22 L HN 1.141 nan 8.230 nan 0.000 0.104 23 c N 0.374 119.002 118.600 0.047 0.000 2.871 23 c HA 0.398 4.969 4.570 0.001 0.000 0.378 23 c C -0.709 173.417 174.090 0.060 0.000 1.052 23 c CA -0.855 55.493 56.329 0.033 0.000 1.250 23 c CB 0.917 43.421 42.510 -0.010 0.000 1.689 23 c HN 0.617 nan 8.230 nan 0.000 0.506 24 Y N 1.657 121.961 120.300 0.006 0.000 2.585 24 Y HA 0.617 5.167 4.550 0.001 0.000 0.354 24 Y C 0.307 176.206 175.900 -0.002 0.000 1.024 24 Y CA -0.643 57.459 58.100 0.003 0.000 1.321 24 Y CB 0.097 38.562 38.460 0.009 0.000 1.151 24 Y HN 0.747 nan 8.280 nan 0.000 0.525 25 R N 4.511 125.084 120.500 0.121 0.000 2.441 25 R HA 0.521 4.861 4.340 0.001 0.000 0.284 25 R C -1.184 175.183 176.300 0.112 0.000 1.070 25 R CA -0.528 55.597 56.100 0.043 0.000 1.047 25 R CB 0.654 30.950 30.300 -0.008 0.000 1.016 25 R HN 0.867 nan 8.270 nan 0.000 0.477 26 K N 4.736 125.183 120.400 0.078 0.000 2.582 26 K HA 0.284 4.605 4.320 0.001 0.000 0.259 26 K C -1.758 174.841 176.600 -0.002 0.000 0.973 26 K CA -0.497 55.829 56.287 0.065 0.000 0.880 26 K CB 0.741 33.335 32.500 0.157 0.000 1.310 26 K HN 0.786 nan 8.250 nan 0.000 0.443 27 M N 3.464 123.013 119.600 -0.086 0.000 5.023 27 M HA -0.049 4.432 4.480 0.001 0.000 0.118 27 M C -1.849 174.507 176.300 0.092 0.000 0.501 27 M CA 0.358 55.571 55.300 -0.147 0.000 1.184 27 M CB -0.290 32.255 32.600 -0.093 0.000 0.690 27 M HN 0.907 nan 8.290 nan 0.000 0.585 28 W N 0.647 121.802 121.300 -0.243 0.000 4.453 28 W HA 0.178 4.839 4.660 0.000 0.000 0.150 28 W C -0.109 176.299 176.519 -0.186 0.000 3.075 28 W CA 0.638 57.883 57.345 -0.166 0.000 1.412 28 W CB -0.489 28.894 29.460 -0.128 0.000 1.435 28 W HN 0.903 nan 8.180 nan 0.000 0.806 29 c N 4.238 122.741 118.600 -0.161 0.000 2.439 29 c HA 0.178 4.748 4.570 0.001 0.000 0.411 29 c C 1.330 175.171 174.090 -0.415 0.000 1.337 29 c CA 0.576 56.679 56.329 -0.375 0.000 1.716 29 c CB -2.696 39.577 42.510 -0.396 0.000 2.332 29 c HN 0.438 nan 8.230 nan 0.000 0.594 30 D N 1.559 121.668 120.400 -0.485 0.000 4.333 30 D HA -0.406 4.234 4.640 0.001 0.000 0.358 30 D C 0.949 177.004 176.300 -0.408 0.000 0.472 30 D CA 2.268 55.856 54.000 -0.686 0.000 1.185 30 D CB -1.085 38.589 40.800 -1.876 0.000 0.581 30 D HN 0.946 nan 8.370 nan 0.000 0.288 31 A N -0.599 121.892 122.820 -0.547 0.000 2.395 31 A HA 0.280 4.600 4.320 0.001 0.000 0.221 31 A C -0.363 177.253 177.584 0.053 0.000 2.886 31 A CA 0.230 52.205 52.037 -0.104 0.000 1.593 31 A CB -0.928 18.097 19.000 0.042 0.000 0.171 31 A HN 0.490 nan 8.150 nan 0.000 0.569 32 F N -1.343 118.595 119.950 -0.020 0.000 2.660 32 F HA 0.521 5.048 4.527 0.000 0.000 0.352 32 F C 0.046 175.807 175.800 -0.066 0.000 1.257 32 F CA -1.523 56.457 58.000 -0.034 0.000 1.200 32 F CB -0.489 38.493 39.000 -0.031 0.000 1.473 32 F HN -0.002 nan 8.300 nan 0.000 0.561 33 c N 1.389 119.970 118.600 -0.031 0.000 2.882 33 c HA 0.223 4.794 4.570 0.001 0.000 0.492 33 c C 1.701 175.780 174.090 -0.018 0.000 1.279 33 c CA 0.049 56.318 56.329 -0.100 0.000 1.551 33 c CB -2.223 40.191 42.510 -0.159 0.000 2.037 33 c HN 0.839 nan 8.230 nan 0.000 0.625 34 S N -0.192 115.549 115.700 0.068 0.000 2.677 34 S HA 0.391 4.861 4.470 0.001 0.000 0.246 34 S C 0.265 174.888 174.600 0.038 0.000 1.005 34 S CA 0.085 58.323 58.200 0.065 0.000 1.062 34 S CB -0.258 62.993 63.200 0.085 0.000 0.778 34 S HN 0.668 nan 8.310 nan 0.000 0.461 35 S N 0.184 115.881 115.700 -0.006 0.000 4.189 35 S HA 0.001 4.472 4.470 0.001 0.000 0.642 35 S C 0.152 174.705 174.600 -0.079 0.000 0.975 35 S CA -0.437 57.740 58.200 -0.037 0.000 1.158 35 S CB -0.672 62.523 63.200 -0.008 0.000 0.330 35 S HN 0.935 nan 8.310 nan 0.000 1.771 36 R N -0.061 120.388 120.500 -0.084 0.000 3.502 36 R HA 0.021 4.361 4.340 0.001 0.000 0.593 36 R C 0.777 176.904 176.300 -0.289 0.000 0.241 36 R CA 1.735 57.768 56.100 -0.113 0.000 1.832 36 R CB -1.425 28.850 30.300 -0.041 0.000 0.869 36 R HN 2.335 nan 8.270 nan 0.000 0.620 37 G N 0.082 108.698 108.800 -0.307 0.000 2.299 37 G HA2 0.240 4.201 3.960 0.001 0.000 0.219 37 G HA3 0.240 4.201 3.960 0.001 0.000 0.219 37 G C -0.889 173.807 174.900 -0.339 0.000 2.786 37 G CA -0.024 44.716 45.100 -0.600 0.000 1.025 37 G HN 0.430 nan 8.290 nan 0.000 0.582 38 K N 0.731 121.053 120.400 -0.131 0.000 3.333 38 K HA 0.402 4.723 4.320 0.001 0.000 0.173 38 K C -0.585 176.036 176.600 0.036 0.000 1.138 38 K CA -0.216 56.085 56.287 0.023 0.000 0.771 38 K CB 1.157 33.682 32.500 0.042 0.000 0.982 38 K HN 1.101 nan 8.250 nan 0.000 0.572 39 V N 0.826 120.758 119.914 0.029 0.000 2.443 39 V HA 0.510 4.630 4.120 0.001 0.000 0.272 39 V C -0.502 175.630 176.094 0.064 0.000 1.002 39 V CA -0.505 61.828 62.300 0.055 0.000 0.840 39 V CB 1.041 32.911 31.823 0.079 0.000 1.042 39 V HN 0.155 nan 8.190 nan 0.000 0.446 40 V N 2.466 122.418 119.914 0.063 0.000 3.315 40 V HA 0.917 5.037 4.120 0.001 0.000 0.313 40 V C -0.270 175.852 176.094 0.047 0.000 1.150 40 V CA -0.490 61.846 62.300 0.061 0.000 1.030 40 V CB 1.892 33.755 31.823 0.066 0.000 1.187 40 V HN 0.995 nan 8.190 nan 0.000 0.457 41 E N 0.521 120.745 120.200 0.039 0.000 2.336 41 E HA 0.818 5.168 4.350 0.001 0.000 0.267 41 E C -0.853 175.709 176.600 -0.063 0.000 0.906 41 E CA -0.451 55.965 56.400 0.026 0.000 0.781 41 E CB 1.797 31.590 29.700 0.155 0.000 1.261 41 E HN 1.335 nan 8.360 nan 0.000 0.436 42 L N 0.749 121.829 121.223 -0.240 0.000 3.348 42 L HA 0.308 4.648 4.340 0.001 0.000 0.345 42 L C -0.209 176.437 176.870 -0.374 0.000 1.066 42 L CA -0.163 54.516 54.840 -0.269 0.000 1.245 42 L CB -1.230 40.749 42.059 -0.133 0.000 1.420 42 L HN 0.626 nan 8.230 nan 0.000 0.613 43 G N -0.670 107.676 108.800 -0.757 0.000 2.487 43 G HA2 0.630 4.590 3.960 0.001 0.000 0.212 43 G HA3 0.630 4.590 3.960 0.001 0.000 0.212 43 G C -0.075 174.561 174.900 -0.440 0.000 1.988 43 G CA 0.362 45.137 45.100 -0.540 0.000 0.724 43 G HN 0.685 nan 8.290 nan 0.000 0.755 44 c N -2.442 115.886 118.600 -0.452 0.000 2.507 44 c HA 0.499 5.069 4.570 0.001 0.000 0.301 44 c C -0.708 173.539 174.090 0.262 0.000 1.156 44 c CA 0.029 56.416 56.329 0.096 0.000 1.091 44 c CB 0.507 43.030 42.510 0.022 0.000 1.264 44 c HN 1.945 nan 8.230 nan 0.000 0.537 45 A N 2.270 125.252 122.820 0.271 0.000 2.186 45 A HA 0.742 5.063 4.320 0.001 0.000 0.227 45 A C 0.294 177.942 177.584 0.106 0.000 2.718 45 A CA 1.749 53.901 52.037 0.191 0.000 1.903 45 A CB -0.810 18.374 19.000 0.306 0.000 0.415 45 A HN 3.067 nan 8.150 nan 0.000 0.826 46 A N -0.994 121.881 122.820 0.092 0.000 4.632 46 A HA 0.163 4.483 4.320 0.001 0.000 0.234 46 A C 0.944 178.558 177.584 0.050 0.000 2.421 46 A CA 1.072 53.141 52.037 0.052 0.000 0.727 46 A CB -1.587 17.431 19.000 0.029 0.000 0.873 46 A HN 1.928 nan 8.150 nan 0.000 0.295 47 T N 0.286 114.854 114.554 0.023 0.000 3.444 47 T HA 0.414 4.765 4.350 0.001 0.000 0.265 47 T C 0.522 175.214 174.700 -0.013 0.000 1.537 47 T CA 1.460 63.567 62.100 0.011 0.000 1.530 47 T CB -1.151 67.718 68.868 0.002 0.000 0.958 47 T HN 2.481 nan 8.240 nan 0.000 0.684 48 c N 5.251 123.846 118.600 -0.008 0.000 2.854 48 c HA -0.091 4.479 4.570 0.001 0.000 0.197 48 c C -0.574 173.474 174.090 -0.070 0.000 1.503 48 c CA -0.298 56.001 56.329 -0.049 0.000 2.084 48 c CB -1.437 41.088 42.510 0.025 0.000 1.412 48 c HN 0.670 nan 8.230 nan 0.000 0.390 49 P HA -0.299 nan 4.420 nan 0.000 0.225 49 P C 1.224 178.491 177.300 -0.056 0.000 1.155 49 P CA 3.375 66.433 63.100 -0.070 0.000 0.863 49 P CB -0.203 31.438 31.700 -0.098 0.000 0.774 50 S N -4.375 111.282 115.700 -0.071 0.000 4.148 50 S HA -0.150 4.321 4.470 0.001 0.000 0.229 50 S C 0.257 174.815 174.600 -0.070 0.000 1.849 50 S CA 0.838 59.009 58.200 -0.048 0.000 4.205 50 S CB -1.041 62.145 63.200 -0.024 0.000 0.221 50 S HN 0.301 nan 8.310 nan 0.000 0.455 51 K N -0.363 120.005 120.400 -0.053 0.000 6.421 51 K HA 0.327 4.647 4.320 0.001 0.000 0.781 51 K C -1.316 175.286 176.600 0.003 0.000 0.991 51 K CA -0.329 55.933 56.287 -0.040 0.000 1.085 51 K CB -0.932 31.538 32.500 -0.051 0.000 2.013 51 K HN 0.505 nan 8.250 nan 0.000 1.032 52 K N 0.584 121.011 120.400 0.045 0.000 2.082 52 K HA 0.436 4.757 4.320 0.001 0.000 0.242 52 K C -2.052 174.602 176.600 0.090 0.000 1.070 52 K CA -1.066 55.257 56.287 0.060 0.000 0.892 52 K CB 0.208 32.736 32.500 0.045 0.000 1.417 52 K HN 0.373 nan 8.250 nan 0.000 0.541 53 P HA -0.025 nan 4.420 nan 0.000 0.234 53 P C 0.210 177.599 177.300 0.148 0.000 1.175 53 P CA 0.279 63.436 63.100 0.096 0.000 0.801 53 P CB 0.088 31.827 31.700 0.064 0.000 0.891 54 Y N 0.904 121.212 120.300 0.013 0.000 2.791 54 Y HA -0.189 4.362 4.550 0.000 0.000 0.353 54 Y C 1.436 177.350 175.900 0.024 0.000 1.262 54 Y CA -0.345 57.764 58.100 0.015 0.000 1.424 54 Y CB -0.408 38.059 38.460 0.013 0.000 1.301 54 Y HN -0.093 nan 8.280 nan 0.000 0.689 55 E N 0.438 120.635 120.200 -0.005 0.000 4.390 55 E HA -0.139 4.212 4.350 0.001 0.000 0.579 55 E C -0.118 176.451 176.600 -0.052 0.000 0.443 55 E CA 0.642 57.030 56.400 -0.020 0.000 3.898 55 E CB -0.157 29.544 29.700 0.003 0.000 2.141 55 E HN 0.689 nan 8.360 nan 0.000 0.302 56 E N 0.647 120.819 120.200 -0.048 0.000 2.966 56 E HA -0.096 4.254 4.350 0.001 0.000 0.254 56 E C -0.379 176.182 176.600 -0.065 0.000 0.923 56 E CA 0.112 56.486 56.400 -0.043 0.000 0.960 56 E CB 0.092 29.793 29.700 0.001 0.000 0.901 56 E HN 0.125 nan 8.360 nan 0.000 0.525 57 V N 1.178 121.068 119.914 -0.041 0.000 3.149 57 V HA 0.745 4.866 4.120 0.001 0.000 0.310 57 V C 0.260 176.344 176.094 -0.016 0.000 1.353 57 V CA -0.581 61.707 62.300 -0.020 0.000 1.040 57 V CB 1.835 33.660 31.823 0.003 0.000 1.136 57 V HN 0.856 nan 8.190 nan 0.000 0.477 58 T N -1.935 112.625 114.554 0.009 0.000 2.627 58 T HA 0.137 4.487 4.350 0.001 0.000 0.214 58 T C -2.300 172.424 174.700 0.041 0.000 2.296 58 T CA 0.405 62.512 62.100 0.012 0.000 0.982 58 T CB 0.008 68.872 68.868 -0.007 0.000 2.432 58 T HN 1.459 nan 8.240 nan 0.000 0.334 59 c N 2.410 121.029 118.600 0.032 0.000 3.280 59 c HA 0.580 5.150 4.570 0.001 0.000 0.334 59 c C 1.448 175.552 174.090 0.023 0.000 0.977 59 c CA -0.886 55.468 56.329 0.041 0.000 1.264 59 c CB -1.840 40.687 42.510 0.029 0.000 1.688 59 c HN 1.007 nan 8.230 nan 0.000 0.592 60 c N 1.112 119.724 118.600 0.019 0.000 2.170 60 c HA 0.483 5.053 4.570 0.001 0.000 0.209 60 c C 1.817 175.913 174.090 0.010 0.000 3.001 60 c CA 1.695 58.028 56.329 0.007 0.000 1.733 60 c CB 0.294 42.804 42.510 0.000 0.000 1.883 60 c HN 1.396 nan 8.230 nan 0.000 0.397 61 S N -2.224 113.481 115.700 0.008 0.000 4.053 61 S HA -0.105 4.365 4.470 0.001 0.000 0.143 61 S C 0.223 174.823 174.600 0.000 0.000 1.133 61 S CA 0.827 59.031 58.200 0.007 0.000 0.852 61 S CB -1.822 61.384 63.200 0.010 0.000 0.703 61 S HN 0.904 nan 8.310 nan 0.000 0.812 62 T N -0.691 113.862 114.554 -0.002 0.000 3.069 62 T HA 0.482 4.833 4.350 0.001 0.000 0.252 62 T C 0.696 175.390 174.700 -0.009 0.000 1.053 62 T CA 0.869 62.965 62.100 -0.007 0.000 0.964 62 T CB -0.037 68.826 68.868 -0.009 0.000 1.005 62 T HN 0.864 nan 8.240 nan 0.000 0.532 63 D N 0.512 120.907 120.400 -0.009 0.000 1.893 63 D HA -0.072 4.568 4.640 0.001 0.000 0.112 63 D C 0.106 176.400 176.300 -0.010 0.000 1.394 63 D CA 0.303 54.294 54.000 -0.016 0.000 0.483 63 D CB -0.556 40.233 40.800 -0.019 0.000 3.292 63 D HN 0.316 nan 8.370 nan 0.000 0.194 64 K N -0.609 119.792 120.400 0.001 0.000 2.096 64 K HA 0.806 5.127 4.320 0.001 0.000 0.263 64 K C -0.150 176.462 176.600 0.021 0.000 1.013 64 K CA 0.389 56.691 56.287 0.024 0.000 1.218 64 K CB 1.499 34.028 32.500 0.049 0.000 1.961 64 K HN 0.523 nan 8.250 nan 0.000 0.851 65 c N -1.314 117.303 118.600 0.029 0.000 5.794 65 c HA 0.009 4.579 4.570 0.001 0.000 0.280 65 c C 0.826 174.923 174.090 0.011 0.000 1.186 65 c CA 0.275 56.612 56.329 0.013 0.000 2.153 65 c CB -1.271 41.238 42.510 -0.002 0.000 1.673 65 c HN 0.988 nan 8.230 nan 0.000 0.429 66 N N 0.169 118.883 118.700 0.023 0.000 2.460 66 N HA 0.090 4.830 4.740 0.001 0.000 0.193 66 N C 0.161 175.689 175.510 0.031 0.000 1.080 66 N CA 0.408 53.459 53.050 0.001 0.000 0.869 66 N CB -0.797 37.662 38.487 -0.046 0.000 1.201 66 N HN 0.619 nan 8.380 nan 0.000 0.457 67 H N 2.896 121.948 119.070 -0.030 0.000 3.185 67 H HA -0.042 4.514 4.556 0.000 0.000 0.292 67 H C -2.082 173.231 175.328 -0.026 0.000 0.923 67 H CA 0.753 56.789 56.048 -0.020 0.000 1.364 67 H CB 0.313 30.066 29.762 -0.014 0.000 1.243 67 H HN 0.344 nan 8.280 nan 0.000 0.570 68 P HA 0.239 nan 4.420 nan 0.000 0.304 68 P C -2.606 174.759 177.300 0.107 0.000 1.365 68 P CA -1.786 61.346 63.100 0.054 0.000 0.935 68 P CB 2.034 33.779 31.700 0.074 0.000 1.091 69 P HA -0.256 nan 4.420 nan 0.000 0.292 69 P C 0.834 178.232 177.300 0.164 0.000 1.777 69 P CA 0.543 63.721 63.100 0.131 0.000 1.489 69 P CB 0.256 32.073 31.700 0.195 0.000 0.626 70 K N -0.859 119.630 120.400 0.149 0.000 1.691 70 K HA -0.330 3.990 4.320 0.001 0.000 0.123 70 K C 0.691 177.343 176.600 0.086 0.000 1.045 70 K CA 2.290 58.645 56.287 0.113 0.000 0.330 70 K CB -0.846 31.719 32.500 0.107 0.000 0.652 70 K HN 0.698 nan 8.250 nan 0.000 0.869 71 R N -1.221 119.324 120.500 0.074 0.000 4.072 71 R HA -0.137 4.204 4.340 0.001 0.000 0.387 71 R C -1.109 175.220 176.300 0.049 0.000 0.241 71 R CA 0.663 56.801 56.100 0.065 0.000 1.243 71 R CB -0.725 29.623 30.300 0.081 0.000 1.145 71 R HN 0.603 nan 8.270 nan 0.000 0.489 72 Q N 0.116 119.944 119.800 0.046 0.000 2.280 72 Q HA 0.251 4.591 4.340 0.001 0.000 0.259 72 Q C -2.435 173.585 176.000 0.033 0.000 0.964 72 Q CA -1.605 54.219 55.803 0.034 0.000 0.844 72 Q CB 1.784 30.541 28.738 0.032 0.000 1.334 72 Q HN 0.313 nan 8.270 nan 0.000 0.423 73 P HA -0.097 nan 4.420 nan 0.000 0.038 73 P C -0.159 177.152 177.300 0.017 0.000 0.661 73 P CA 1.615 64.725 63.100 0.017 0.000 1.000 73 P CB -0.490 31.218 31.700 0.012 0.000 1.812 74 G N 0.000 108.816 108.800 0.026 0.000 0.000 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 74 G CA 0.000 45.120 45.100 0.034 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000