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_B 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 0.000 176.143 176.117 0.043 0.000 0.000 1 I CA 0.000 61.322 61.300 0.038 0.000 0.000 1 I CB 0.000 38.018 38.000 0.030 0.000 0.000 2 V N -0.685 119.258 119.914 0.048 0.000 3.134 2 V HA 0.441 4.561 4.120 -0.000 0.000 0.313 2 V C 1.186 177.318 176.094 0.065 0.000 1.069 2 V CA -0.878 61.454 62.300 0.053 0.000 1.048 2 V CB 0.867 32.721 31.823 0.052 0.000 1.119 2 V HN 0.554 nan 8.190 nan 0.000 0.461 3 c N 2.531 121.171 118.600 0.067 0.000 0.860 3 c HA -0.155 4.415 4.570 -0.000 0.000 0.522 3 c C 0.751 174.902 174.090 0.102 0.000 1.289 3 c CA 0.323 56.697 56.329 0.075 0.000 1.925 3 c CB -2.169 40.368 42.510 0.045 0.000 3.425 3 c HN 1.045 nan 8.230 nan 0.000 0.561 4 H N 4.268 123.356 119.070 0.030 0.000 2.746 4 H HA 0.464 5.020 4.556 -0.000 0.000 0.269 4 H C 0.475 175.843 175.328 0.068 0.000 1.248 4 H CA 0.999 57.068 56.048 0.034 0.000 1.258 4 H CB 0.590 30.364 29.762 0.021 0.000 1.441 4 H HN 1.004 nan 8.280 nan 0.000 0.508 5 T N 0.172 114.701 114.554 -0.042 0.000 2.640 5 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 5 T C 0.020 174.671 174.700 -0.082 0.000 1.406 5 T CA -0.657 61.480 62.100 0.061 0.000 1.078 5 T CB 0.851 69.857 68.868 0.230 0.000 1.923 5 T HN 0.293 nan 8.240 nan 0.000 0.431 6 T N 0.611 115.111 114.554 -0.090 0.000 2.898 6 T HA 0.558 4.908 4.350 -0.000 0.000 0.301 6 T C 0.052 174.693 174.700 -0.099 0.000 1.049 6 T CA 0.585 62.610 62.100 -0.125 0.000 1.095 6 T CB 0.128 68.897 68.868 -0.166 0.000 0.976 6 T HN 1.731 nan 8.240 nan 0.000 0.539 7 A N 2.445 125.204 122.820 -0.100 0.000 1.884 7 A HA 0.466 4.785 4.320 -0.000 0.000 0.236 7 A C 0.143 177.681 177.584 -0.077 0.000 2.280 7 A CA -0.129 51.855 52.037 -0.088 0.000 2.025 7 A CB -0.713 18.249 19.000 -0.063 0.000 0.560 7 A HN 1.137 nan 8.150 nan 0.000 0.945 8 T N 0.282 114.783 114.554 -0.088 0.000 0.545 8 T HA 0.025 4.375 4.350 -0.000 0.000 0.773 8 T C 0.709 175.366 174.700 -0.071 0.000 0.992 8 T CA 0.624 62.679 62.100 -0.075 0.000 4.074 8 T CB -1.234 67.600 68.868 -0.057 0.000 2.301 8 T HN 2.192 nan 8.240 nan 0.000 0.398 9 I N 0.975 121.503 120.570 -0.069 0.000 3.190 9 I HA -0.208 3.962 4.170 -0.000 0.000 0.201 9 I C -1.742 174.336 176.117 -0.066 0.000 1.321 9 I CA 0.087 61.349 61.300 -0.064 0.000 0.994 9 I CB -1.312 36.658 38.000 -0.049 0.000 1.595 9 I HN 0.554 nan 8.210 nan 0.000 0.939 10 P HA -0.123 nan 4.420 nan 0.000 0.128 10 P C -0.453 176.808 177.300 -0.064 0.000 0.697 10 P CA 0.829 63.897 63.100 -0.053 0.000 1.191 10 P CB -0.725 30.951 31.700 -0.040 0.000 1.488 11 S N 2.008 117.660 115.700 -0.080 0.000 2.629 11 S HA 0.158 4.628 4.470 -0.000 0.000 0.302 11 S C 0.668 175.209 174.600 -0.097 0.000 1.244 11 S CA 0.249 58.389 58.200 -0.100 0.000 1.098 11 S CB -0.485 62.642 63.200 -0.121 0.000 0.858 11 S HN 0.477 nan 8.310 nan 0.000 0.502 12 S N 1.169 116.797 115.700 -0.121 0.000 2.787 12 S HA 0.591 5.061 4.470 -0.000 0.000 0.140 12 S C 0.700 175.155 174.600 -0.243 0.000 1.240 12 S CA -0.346 57.764 58.200 -0.151 0.000 1.163 12 S CB 0.194 63.348 63.200 -0.076 0.000 1.652 12 S HN 1.261 nan 8.310 nan 0.000 0.443 13 A N 1.064 123.638 122.820 -0.410 0.000 2.072 13 A HA -0.310 4.010 4.320 -0.000 0.000 0.230 13 A C 1.665 179.148 177.584 -0.167 0.000 0.398 13 A CA 2.611 54.371 52.037 -0.460 0.000 1.102 13 A CB -2.111 16.359 19.000 -0.884 0.000 1.440 13 A HN 1.779 nan 8.150 nan 0.000 0.705 14 V N -4.312 115.542 119.914 -0.099 0.000 0.516 14 V HA -0.469 3.651 4.120 -0.000 0.000 0.092 14 V C 1.683 177.772 176.094 -0.008 0.000 2.243 14 V CA 3.631 65.905 62.300 -0.043 0.000 3.573 14 V CB -2.103 29.696 31.823 -0.039 0.000 0.862 14 V HN 2.515 nan 8.190 nan 0.000 0.902 15 T N -1.674 112.884 114.554 0.006 0.000 4.595 15 T HA -0.267 4.083 4.350 -0.000 0.000 0.311 15 T C 0.666 175.382 174.700 0.027 0.000 1.052 15 T CA 1.048 63.168 62.100 0.032 0.000 2.205 15 T CB -2.510 66.386 68.868 0.047 0.000 1.872 15 T HN 2.116 nan 8.240 nan 0.000 0.961 16 c N -1.571 117.042 118.600 0.020 0.000 0.168 16 c HA -0.072 4.498 4.570 -0.000 0.000 0.017 16 c C -1.052 173.050 174.090 0.020 0.000 0.171 16 c CA 0.447 56.790 56.329 0.024 0.000 0.499 16 c CB -2.007 40.526 42.510 0.038 0.000 3.212 16 c HN 0.686 nan 8.230 nan 0.000 1.118 17 P HA 0.614 nan 4.420 nan 0.000 0.350 17 P C -2.878 174.435 177.300 0.022 0.000 1.140 17 P CA -0.594 62.519 63.100 0.020 0.000 0.792 17 P CB -0.163 31.552 31.700 0.024 0.000 1.412 18 P HA 0.400 nan 4.420 nan 0.000 0.270 18 P C 0.423 177.735 177.300 0.020 0.000 1.223 18 P CA 0.612 63.722 63.100 0.017 0.000 0.785 18 P CB -0.021 31.687 31.700 0.013 0.000 0.923 19 G N -0.470 108.341 108.800 0.018 0.000 1.800 19 G HA2 0.183 4.143 3.960 -0.000 0.000 0.054 19 G HA3 0.183 4.143 3.960 -0.000 0.000 0.054 19 G C -1.422 173.490 174.900 0.019 0.000 0.844 19 G CA -0.116 44.996 45.100 0.019 0.000 1.105 19 G HN 0.575 nan 8.290 nan 0.000 0.327 20 E N -0.355 119.860 120.200 0.024 0.000 7.514 20 E HA 0.364 4.714 4.350 -0.000 0.000 0.251 20 E C -0.340 176.275 176.600 0.025 0.000 0.830 20 E CA 1.494 57.908 56.400 0.024 0.000 1.581 20 E CB -1.172 28.539 29.700 0.018 0.000 0.903 20 E HN 2.507 nan 8.360 nan 0.000 0.262 21 N N 3.408 122.127 118.700 0.031 0.000 4.331 21 N HA -0.005 4.735 4.740 -0.000 0.000 0.334 21 N C -0.398 175.138 175.510 0.043 0.000 2.127 21 N CA 0.495 53.564 53.050 0.033 0.000 2.902 21 N CB -0.276 38.225 38.487 0.024 0.000 0.345 21 N HN 2.003 nan 8.380 nan 0.000 0.720 22 L N -2.130 119.125 121.223 0.053 0.000 0.651 22 L HA -0.134 4.206 4.340 -0.000 0.000 0.358 22 L C -1.366 175.570 176.870 0.109 0.000 1.004 22 L CA 0.594 55.479 54.840 0.075 0.000 1.222 22 L CB -2.148 39.952 42.059 0.068 0.000 0.111 22 L HN 1.078 nan 8.230 nan 0.000 0.117 23 c N 6.218 124.886 118.600 0.113 0.000 2.251 23 c HA 0.654 5.224 4.570 -0.000 0.000 0.323 23 c C 0.193 174.380 174.090 0.162 0.000 1.241 23 c CA -0.417 55.980 56.329 0.113 0.000 1.601 23 c CB -0.255 42.297 42.510 0.071 0.000 2.251 23 c HN 0.781 nan 8.230 nan 0.000 0.488 24 Y N 2.264 122.574 120.300 0.017 0.000 2.360 24 Y HA 0.820 5.370 4.550 -0.000 0.000 0.337 24 Y C -0.037 175.871 175.900 0.012 0.000 1.039 24 Y CA -0.924 57.187 58.100 0.018 0.000 1.109 24 Y CB 0.756 39.226 38.460 0.017 0.000 1.201 24 Y HN 0.617 nan 8.280 nan 0.000 0.458 25 R N 3.453 123.937 120.500 -0.026 0.000 2.854 25 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 25 R C -1.418 174.879 176.300 -0.005 0.000 0.996 25 R CA -1.357 54.696 56.100 -0.079 0.000 0.961 25 R CB 2.290 32.578 30.300 -0.020 0.000 1.182 25 R HN 0.800 nan 8.270 nan 0.000 0.479 26 K N 1.808 122.180 120.400 -0.046 0.000 2.610 26 K HA 0.370 4.690 4.320 -0.000 0.000 0.278 26 K C -1.826 174.738 176.600 -0.060 0.000 0.964 26 K CA -0.676 55.610 56.287 -0.001 0.000 0.859 26 K CB 1.600 34.115 32.500 0.025 0.000 1.434 26 K HN 0.727 nan 8.250 nan 0.000 0.410 27 M N 0.688 120.279 119.600 -0.015 0.000 5.488 27 M HA -0.159 4.321 4.480 -0.000 0.000 0.157 27 M C -1.295 174.976 176.300 -0.048 0.000 1.251 27 M CA 0.417 55.685 55.300 -0.052 0.000 1.181 27 M CB -0.750 31.752 32.600 -0.163 0.000 1.099 27 M HN 0.887 nan 8.290 nan 0.000 0.190 28 W N 1.928 123.193 121.300 -0.058 0.000 5.217 28 W HA 0.414 5.074 4.660 0.000 0.000 0.176 28 W C -0.092 176.407 176.519 -0.034 0.000 1.081 28 W CA 1.100 58.424 57.345 -0.035 0.000 1.972 28 W CB 0.456 29.910 29.460 -0.010 0.000 0.649 28 W HN 0.955 nan 8.180 nan 0.000 1.057 29 c N 4.276 123.005 118.600 0.215 0.000 2.264 29 c HA 0.214 4.784 4.570 -0.000 0.000 0.322 29 c C 1.529 175.621 174.090 0.003 0.000 1.210 29 c CA -0.297 56.112 56.329 0.134 0.000 1.539 29 c CB -0.724 41.871 42.510 0.142 0.000 2.167 29 c HN 0.459 nan 8.230 nan 0.000 0.463 30 D N 4.308 124.704 120.400 -0.007 0.000 2.360 30 D HA -0.265 4.375 4.640 -0.000 0.000 0.192 30 D C 1.237 177.360 176.300 -0.295 0.000 1.025 30 D CA 2.193 56.154 54.000 -0.065 0.000 0.903 30 D CB -0.174 40.759 40.800 0.221 0.000 0.900 30 D HN 1.362 nan 8.370 nan 0.000 0.452 31 A N -2.177 120.481 122.820 -0.271 0.000 3.192 31 A HA 0.038 4.358 4.320 -0.000 0.000 0.202 31 A C -0.082 177.172 177.584 -0.549 0.000 2.533 31 A CA 0.045 51.795 52.037 -0.477 0.000 1.618 31 A CB -1.429 17.096 19.000 -0.792 0.000 0.270 31 A HN 0.152 nan 8.150 nan 0.000 0.555 32 F N 0.789 120.768 119.950 0.048 0.000 2.531 32 F HA 0.429 4.955 4.527 -0.000 0.000 0.333 32 F C 0.481 176.304 175.800 0.038 0.000 1.292 32 F CA -1.293 56.731 58.000 0.040 0.000 1.184 32 F CB -0.060 38.957 39.000 0.027 0.000 1.426 32 F HN 0.180 nan 8.300 nan 0.000 0.559 33 c N 1.185 119.876 118.600 0.152 0.000 2.573 33 c HA 0.455 5.025 4.570 -0.000 0.000 0.369 33 c C 0.795 174.943 174.090 0.096 0.000 1.205 33 c CA -0.321 56.074 56.329 0.110 0.000 1.535 33 c CB -1.944 40.614 42.510 0.079 0.000 2.159 33 c HN 0.792 nan 8.230 nan 0.000 0.558 34 S N 0.881 116.640 115.700 0.099 0.000 2.514 34 S HA 0.150 4.619 4.470 -0.000 0.000 0.193 34 S C -0.313 174.330 174.600 0.071 0.000 0.790 34 S CA -0.367 57.879 58.200 0.076 0.000 0.958 34 S CB -0.224 63.023 63.200 0.077 0.000 1.696 34 S HN 0.921 nan 8.310 nan 0.000 0.514 35 S N 1.371 117.116 115.700 0.076 0.000 3.312 35 S HA -0.137 4.333 4.470 -0.000 0.000 0.667 35 S C 0.408 175.051 174.600 0.072 0.000 0.777 35 S CA 0.722 58.965 58.200 0.072 0.000 1.365 35 S CB -0.239 62.993 63.200 0.053 0.000 1.146 35 S HN 0.818 nan 8.310 nan 0.000 0.726 36 R N 0.896 121.450 120.500 0.091 0.000 3.067 36 R HA 0.541 4.880 4.340 -0.000 0.000 0.091 36 R C 1.138 177.503 176.300 0.109 0.000 0.474 36 R CA -0.169 55.978 56.100 0.078 0.000 0.268 36 R CB -0.575 29.760 30.300 0.058 0.000 0.317 36 R HN 1.398 nan 8.270 nan 0.000 0.316 37 G N 1.068 109.916 108.800 0.080 0.000 2.192 37 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.193 37 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.193 37 G C -0.113 174.695 174.900 -0.154 0.000 0.999 37 G CA 0.036 45.159 45.100 0.039 0.000 0.659 37 G HN 0.148 nan 8.290 nan 0.000 0.503 38 K N 0.964 121.308 120.400 -0.093 0.000 2.535 38 K HA 0.514 4.834 4.320 -0.000 0.000 0.242 38 K C -0.312 176.213 176.600 -0.126 0.000 1.210 38 K CA 0.212 56.420 56.287 -0.132 0.000 1.178 38 K CB 0.508 32.962 32.500 -0.078 0.000 1.778 38 K HN 0.621 nan 8.250 nan 0.000 0.372 39 V N -0.223 119.589 119.914 -0.170 0.000 3.055 39 V HA 0.188 4.308 4.120 -0.000 0.000 0.249 39 V C -0.502 175.469 176.094 -0.204 0.000 1.006 39 V CA -1.196 61.018 62.300 -0.145 0.000 0.960 39 V CB 0.177 31.952 31.823 -0.081 0.000 1.030 39 V HN 0.069 nan 8.190 nan 0.000 0.508 40 V N 0.181 119.961 119.914 -0.223 0.000 3.156 40 V HA 0.976 5.096 4.120 -0.000 0.000 0.311 40 V C -0.563 175.412 176.094 -0.200 0.000 1.208 40 V CA -0.853 61.295 62.300 -0.254 0.000 1.063 40 V CB 2.333 33.948 31.823 -0.345 0.000 1.098 40 V HN 1.007 nan 8.190 nan 0.000 0.452 41 E N 0.699 120.772 120.200 -0.211 0.000 2.415 41 E HA 0.592 4.942 4.350 -0.000 0.000 0.302 41 E C -2.508 173.955 176.600 -0.228 0.000 0.907 41 E CA -0.560 55.724 56.400 -0.195 0.000 0.798 41 E CB 1.588 31.187 29.700 -0.169 0.000 1.315 41 E HN 0.669 nan 8.360 nan 0.000 0.396 42 L N 3.434 124.521 121.223 -0.227 0.000 2.470 42 L HA 0.927 5.267 4.340 -0.000 0.000 0.268 42 L C 0.572 177.321 176.870 -0.201 0.000 0.964 42 L CA -0.077 54.634 54.840 -0.214 0.000 0.839 42 L CB 1.280 43.240 42.059 -0.165 0.000 1.276 42 L HN 0.784 nan 8.230 nan 0.000 0.403 43 G N 0.636 109.304 108.800 -0.221 0.000 1.960 43 G HA2 0.408 4.368 3.960 -0.000 0.000 0.066 43 G HA3 0.408 4.368 3.960 -0.000 0.000 0.066 43 G C -0.836 174.008 174.900 -0.094 0.000 0.709 43 G CA 0.625 45.637 45.100 -0.147 0.000 1.109 43 G HN 1.524 nan 8.290 nan 0.000 0.343 44 c N -2.200 116.356 118.600 -0.073 0.000 2.792 44 c HA 0.772 5.342 4.570 -0.000 0.000 0.411 44 c C -0.332 173.828 174.090 0.118 0.000 0.985 44 c CA -0.605 55.802 56.329 0.130 0.000 1.022 44 c CB 0.378 42.957 42.510 0.116 0.000 1.495 44 c HN 2.642 nan 8.230 nan 0.000 0.622 45 A N 2.221 125.158 122.820 0.196 0.000 3.068 45 A HA 1.062 5.382 4.320 -0.000 0.000 0.269 45 A C 0.209 177.871 177.584 0.130 0.000 1.259 45 A CA 1.160 53.269 52.037 0.120 0.000 0.938 45 A CB -0.219 18.832 19.000 0.085 0.000 1.433 45 A HN 3.391 nan 8.150 nan 0.000 0.664 46 A N -0.444 122.433 122.820 0.095 0.000 5.443 46 A HA 0.403 4.723 4.320 -0.000 0.000 0.404 46 A C 0.746 178.315 177.584 -0.026 0.000 1.941 46 A CA 0.319 52.376 52.037 0.035 0.000 0.573 46 A CB -1.850 17.160 19.000 0.017 0.000 2.214 46 A HN 2.210 nan 8.150 nan 0.000 0.410 47 T N -0.630 113.879 114.554 -0.074 0.000 4.072 47 T HA 0.275 4.625 4.350 -0.000 0.000 0.205 47 T C 1.032 175.600 174.700 -0.219 0.000 0.825 47 T CA 1.325 63.359 62.100 -0.110 0.000 2.171 47 T CB -2.135 66.689 68.868 -0.073 0.000 1.222 47 T HN 2.550 nan 8.240 nan 0.000 0.692 48 c N 5.580 124.014 118.600 -0.278 0.000 2.598 48 c HA -0.092 4.478 4.570 -0.000 0.000 0.177 48 c C -0.415 173.349 174.090 -0.543 0.000 1.472 48 c CA -0.661 55.379 56.329 -0.482 0.000 2.307 48 c CB -1.423 40.971 42.510 -0.194 0.000 1.512 48 c HN 0.713 nan 8.230 nan 0.000 0.318 49 P HA -0.150 nan 4.420 nan 0.000 0.219 49 P C 1.271 178.404 177.300 -0.279 0.000 1.153 49 P CA 2.547 65.398 63.100 -0.416 0.000 0.865 49 P CB -0.021 31.442 31.700 -0.395 0.000 0.788 50 S N -3.076 112.402 115.700 -0.370 0.000 4.158 50 S HA -0.157 4.313 4.470 -0.000 0.000 0.614 50 S C 0.342 174.947 174.600 0.009 0.000 1.866 50 S CA 1.119 59.243 58.200 -0.126 0.000 4.249 50 S CB -1.100 62.065 63.200 -0.058 0.000 0.202 50 S HN 0.333 nan 8.310 nan 0.000 0.455 51 K N -0.635 119.776 120.400 0.018 0.000 9.286 51 K HA 0.012 4.332 4.320 -0.000 0.000 1.057 51 K C -0.866 175.767 176.600 0.054 0.000 0.930 51 K CA 0.185 56.513 56.287 0.068 0.000 0.868 51 K CB -0.588 31.997 32.500 0.141 0.000 1.644 51 K HN 0.455 nan 8.250 nan 0.000 0.751 52 K N -0.446 119.994 120.400 0.067 0.000 3.149 52 K HA 0.248 4.568 4.320 -0.000 0.000 0.270 52 K C -1.862 174.779 176.600 0.069 0.000 1.757 52 K CA -0.137 56.182 56.287 0.053 0.000 1.163 52 K CB -1.227 31.294 32.500 0.036 0.000 2.516 52 K HN 0.210 nan 8.250 nan 0.000 0.565 53 P HA -0.269 nan 4.420 nan 0.000 0.231 53 P C 0.512 177.860 177.300 0.080 0.000 0.982 53 P CA 1.958 65.100 63.100 0.070 0.000 1.072 53 P CB -0.115 31.636 31.700 0.085 0.000 0.706 54 Y N -1.923 118.385 120.300 0.014 0.000 3.203 54 Y HA 0.219 4.768 4.550 -0.000 0.000 0.371 54 Y C 1.993 177.906 175.900 0.021 0.000 1.249 54 Y CA -0.460 57.645 58.100 0.009 0.000 1.040 54 Y CB 0.026 38.487 38.460 0.000 0.000 1.244 54 Y HN -0.166 nan 8.280 nan 0.000 0.875 55 E N 0.112 120.503 120.200 0.318 0.000 4.337 55 E HA 0.102 4.451 4.350 -0.000 0.000 0.516 55 E C -0.614 176.078 176.600 0.153 0.000 0.822 55 E CA -0.602 55.910 56.400 0.188 0.000 3.237 55 E CB -0.242 29.557 29.700 0.165 0.000 2.124 55 E HN 0.356 nan 8.360 nan 0.000 0.580 56 E N 0.404 120.694 120.200 0.151 0.000 2.641 56 E HA -0.014 4.336 4.350 -0.000 0.000 0.272 56 E C -0.600 176.087 176.600 0.145 0.000 0.990 56 E CA 0.270 56.759 56.400 0.148 0.000 0.971 56 E CB 0.618 30.430 29.700 0.188 0.000 0.967 56 E HN 0.152 nan 8.360 nan 0.000 0.464 57 V N 1.668 121.658 119.914 0.127 0.000 3.247 57 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 57 V C -1.090 175.078 176.094 0.124 0.000 1.409 57 V CA -0.012 62.364 62.300 0.125 0.000 1.013 57 V CB 2.647 34.544 31.823 0.122 0.000 1.118 57 V HN 0.753 nan 8.190 nan 0.000 0.480 58 T N -0.196 114.435 114.554 0.128 0.000 3.385 58 T HA 0.182 4.532 4.350 -0.000 0.000 0.417 58 T C -1.626 173.163 174.700 0.149 0.000 1.688 58 T CA -0.064 62.108 62.100 0.121 0.000 1.107 58 T CB 0.171 69.111 68.868 0.118 0.000 1.591 58 T HN 0.842 nan 8.240 nan 0.000 0.468 59 c N 4.374 123.045 118.600 0.119 0.000 3.276 59 c HA 0.474 5.044 4.570 -0.000 0.000 0.226 59 c C 1.931 176.075 174.090 0.090 0.000 1.502 59 c CA -1.059 55.338 56.329 0.114 0.000 1.488 59 c CB -2.400 40.149 42.510 0.065 0.000 2.014 59 c HN 1.106 nan 8.230 nan 0.000 0.492 60 c N 1.127 119.787 118.600 0.100 0.000 2.876 60 c HA 0.328 4.898 4.570 -0.000 0.000 0.206 60 c C 1.348 175.478 174.090 0.067 0.000 2.013 60 c CA 1.293 57.669 56.329 0.079 0.000 1.499 60 c CB -0.109 42.451 42.510 0.082 0.000 1.821 60 c HN 1.093 nan 8.230 nan 0.000 0.551 61 S N -1.304 114.433 115.700 0.060 0.000 3.862 61 S HA -0.056 4.414 4.470 -0.000 0.000 0.287 61 S C 0.085 174.709 174.600 0.040 0.000 1.094 61 S CA 1.125 59.355 58.200 0.051 0.000 0.800 61 S CB -1.871 61.358 63.200 0.049 0.000 0.784 61 S HN 1.944 nan 8.310 nan 0.000 0.665 62 T N -2.488 112.090 114.554 0.040 0.000 3.087 62 T HA 0.493 4.843 4.350 -0.000 0.000 0.283 62 T C 0.425 175.142 174.700 0.028 0.000 0.956 62 T CA 0.645 62.764 62.100 0.031 0.000 0.894 62 T CB 0.425 69.311 68.868 0.030 0.000 1.160 62 T HN 0.411 nan 8.240 nan 0.000 0.532 63 D N 0.135 120.555 120.400 0.034 0.000 5.256 63 D HA -0.020 4.620 4.640 -0.000 0.000 0.255 63 D C -0.046 176.283 176.300 0.047 0.000 1.896 63 D CA -0.049 53.971 54.000 0.032 0.000 0.610 63 D CB -0.114 40.699 40.800 0.022 0.000 3.077 63 D HN 0.251 nan 8.370 nan 0.000 0.334 64 K N 0.026 120.454 120.400 0.047 0.000 3.336 64 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 64 K C 0.552 177.190 176.600 0.064 0.000 1.031 64 K CA 0.947 57.274 56.287 0.067 0.000 1.690 64 K CB 1.174 33.707 32.500 0.054 0.000 2.591 64 K HN 0.589 nan 8.250 nan 0.000 0.798 65 c N -1.848 116.793 118.600 0.069 0.000 4.898 65 c HA -0.071 4.499 4.570 -0.000 0.000 0.278 65 c C -0.583 173.567 174.090 0.099 0.000 1.103 65 c CA 0.128 56.502 56.329 0.075 0.000 2.071 65 c CB -1.256 41.295 42.510 0.068 0.000 1.695 65 c HN 0.994 nan 8.230 nan 0.000 0.386 66 N N 0.551 119.321 118.700 0.118 0.000 2.994 66 N HA 0.260 4.999 4.740 -0.000 0.000 0.306 66 N C -0.756 174.849 175.510 0.158 0.000 1.348 66 N CA -0.201 52.916 53.050 0.111 0.000 1.109 66 N CB -0.151 38.352 38.487 0.027 0.000 1.415 66 N HN 0.595 nan 8.380 nan 0.000 0.529 67 H N 1.220 120.308 119.070 0.029 0.000 2.705 67 H HA 0.272 4.828 4.556 -0.000 0.000 0.291 67 H C -2.201 173.157 175.328 0.051 0.000 1.085 67 H CA -2.188 53.869 56.048 0.015 0.000 1.357 67 H CB 1.066 30.842 29.762 0.024 0.000 1.419 67 H HN 0.293 nan 8.280 nan 0.000 0.462 68 P HA -0.079 nan 4.420 nan 0.000 0.252 68 P C -1.805 175.624 177.300 0.216 0.000 1.183 68 P CA -0.766 62.319 63.100 -0.024 0.000 0.973 68 P CB 0.347 31.855 31.700 -0.319 0.000 0.990 69 P HA -0.319 nan 4.420 nan 0.000 0.223 69 P C 1.505 178.935 177.300 0.217 0.000 1.073 69 P CA 1.801 65.075 63.100 0.289 0.000 1.008 69 P CB 0.031 31.896 31.700 0.275 0.000 0.760 70 K N -2.049 118.506 120.400 0.257 0.000 2.127 70 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 70 K C 1.833 178.496 176.600 0.106 0.000 1.047 70 K CA 1.542 57.934 56.287 0.175 0.000 0.927 70 K CB 0.057 32.675 32.500 0.197 0.000 0.716 70 K HN 0.006 nan 8.250 nan 0.000 0.450 71 R N -1.781 118.775 120.500 0.092 0.000 2.873 71 R HA 0.240 4.580 4.340 -0.000 0.000 0.093 71 R C -1.149 175.173 176.300 0.036 0.000 0.634 71 R CA 0.202 56.329 56.100 0.045 0.000 0.452 71 R CB 0.498 30.805 30.300 0.012 0.000 0.377 71 R HN 0.195 nan 8.270 nan 0.000 0.326 72 Q N 0.048 119.833 119.800 -0.026 0.000 3.451 72 Q HA 0.080 4.420 4.340 -0.000 0.000 0.151 72 Q C -2.485 173.434 176.000 -0.136 0.000 0.949 72 Q CA -0.785 54.958 55.803 -0.100 0.000 1.314 72 Q CB 0.423 29.126 28.738 -0.059 0.000 1.495 72 Q HN 0.183 nan 8.270 nan 0.000 0.628 73 P HA -0.257 nan 4.420 nan 0.000 0.227 73 P C 0.614 177.835 177.300 -0.130 0.000 1.141 73 P CA 2.506 65.503 63.100 -0.171 0.000 0.964 73 P CB -0.012 31.558 31.700 -0.217 0.000 0.784 74 G N 0.000 108.718 108.800 -0.137 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 74 G CA 0.000 45.047 45.100 -0.088 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000