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 1xlq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.775 122.162 120.400 -0.021 0.000 2.368 2 K HA 0.524 4.844 4.320 0.000 0.000 0.282 2 K C -1.164 175.379 176.600 -0.095 0.000 1.035 2 K CA -0.060 56.203 56.287 -0.040 0.000 0.973 2 K CB 0.317 32.799 32.500 -0.030 0.000 0.957 2 K HN 0.419 nan 8.250 nan 0.000 0.474 3 V N 4.711 124.562 119.914 -0.105 0.000 2.686 3 V HA 0.312 4.432 4.120 0.000 0.000 0.306 3 V C -0.914 175.059 176.094 -0.203 0.000 1.065 3 V CA -0.996 61.170 62.300 -0.223 0.000 0.894 3 V CB 2.020 33.700 31.823 -0.238 0.000 1.004 3 V HN 0.533 nan 8.190 nan 0.000 0.424 4 V N 4.861 124.593 119.914 -0.302 0.000 2.448 4 V HA 0.501 4.621 4.120 0.000 0.000 0.295 4 V C -1.281 174.658 176.094 -0.259 0.000 1.025 4 V CA -0.742 61.456 62.300 -0.170 0.000 0.859 4 V CB 1.632 33.384 31.823 -0.119 0.000 0.988 4 V HN 0.760 nan 8.190 nan 0.000 0.431 5 Y N 3.285 123.541 120.300 -0.075 0.000 2.342 5 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 5 Y C 0.133 176.004 175.900 -0.047 0.000 0.965 5 Y CA -0.863 57.197 58.100 -0.067 0.000 1.159 5 Y CB 1.743 40.160 38.460 -0.071 0.000 1.157 5 Y HN 0.377 nan 8.280 nan 0.000 0.486 6 V N 4.079 124.043 119.914 0.083 0.000 2.383 6 V HA 0.282 4.402 4.120 0.000 0.000 0.275 6 V C 0.218 176.355 176.094 0.071 0.000 1.036 6 V CA -0.908 61.426 62.300 0.057 0.000 0.889 6 V CB 0.918 32.758 31.823 0.028 0.000 0.985 6 V HN 0.903 nan 8.190 nan 0.000 0.459 7 S N 2.793 118.531 115.700 0.063 0.000 2.608 7 S HA 0.075 4.545 4.470 0.000 0.000 0.261 7 S C 1.193 175.852 174.600 0.098 0.000 1.314 7 S CA 0.144 58.389 58.200 0.076 0.000 0.992 7 S CB 0.438 63.673 63.200 0.059 0.000 0.935 7 S HN 0.814 nan 8.310 nan 0.000 0.564 8 H N 0.949 120.037 119.070 0.031 0.000 2.457 8 H HA -0.108 4.448 4.556 0.000 0.000 0.297 8 H C 1.450 176.797 175.328 0.032 0.000 1.092 8 H CA 2.294 58.365 56.048 0.039 0.000 1.309 8 H CB -0.237 29.550 29.762 0.041 0.000 1.382 8 H HN 0.828 nan 8.280 nan 0.000 0.535 9 D N -1.291 119.110 120.400 0.002 0.000 2.328 9 D HA 0.085 4.725 4.640 0.000 0.000 0.226 9 D C 1.562 177.834 176.300 -0.047 0.000 1.066 9 D CA 0.732 54.702 54.000 -0.051 0.000 0.861 9 D CB -0.392 40.415 40.800 0.013 0.000 0.912 9 D HN 0.539 nan 8.370 nan 0.000 0.521 10 G N -0.290 108.489 108.800 -0.035 0.000 2.176 10 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 10 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 10 G C 0.380 175.279 174.900 -0.002 0.000 0.986 10 G CA 0.215 45.302 45.100 -0.022 0.000 0.643 10 G HN 0.435 nan 8.290 nan 0.000 0.522 11 T N 2.174 116.732 114.554 0.007 0.000 2.888 11 T HA 0.450 4.800 4.350 0.000 0.000 0.301 11 T C 0.714 175.425 174.700 0.018 0.000 1.001 11 T CA 0.126 62.232 62.100 0.011 0.000 1.147 11 T CB 0.689 69.565 68.868 0.013 0.000 0.931 11 T HN 0.415 nan 8.240 nan 0.000 0.541 12 R N 2.819 123.328 120.500 0.015 0.000 2.265 12 R HA 0.489 4.829 4.340 0.000 0.000 0.319 12 R C -0.378 175.938 176.300 0.027 0.000 1.006 12 R CA -0.834 55.279 56.100 0.022 0.000 0.880 12 R CB 0.866 31.172 30.300 0.010 0.000 1.077 12 R HN 0.327 nan 8.270 nan 0.000 0.454 13 R N 1.634 122.168 120.500 0.056 0.000 2.320 13 R HA 0.154 4.494 4.340 0.000 0.000 0.319 13 R C -0.738 175.626 176.300 0.106 0.000 0.969 13 R CA -0.392 55.739 56.100 0.052 0.000 0.857 13 R CB 1.198 31.508 30.300 0.017 0.000 1.160 13 R HN 0.548 nan 8.270 nan 0.000 0.491 14 E N 4.015 124.249 120.200 0.057 0.000 2.197 14 E HA 0.407 4.757 4.350 0.000 0.000 0.281 14 E C -0.852 175.781 176.600 0.054 0.000 0.995 14 E CA -0.445 55.987 56.400 0.053 0.000 0.808 14 E CB 0.841 30.550 29.700 0.016 0.000 1.093 14 E HN 0.379 nan 8.360 nan 0.000 0.394 15 L N 2.789 124.058 121.223 0.077 0.000 2.333 15 L HA 0.383 4.723 4.340 0.000 0.000 0.263 15 L C -0.719 176.172 176.870 0.034 0.000 1.014 15 L CA -1.140 53.737 54.840 0.061 0.000 0.820 15 L CB 2.019 44.145 42.059 0.113 0.000 1.352 15 L HN 0.527 nan 8.230 nan 0.000 0.421 16 D N 1.535 121.947 120.400 0.020 0.000 2.427 16 D HA 0.398 5.038 4.640 0.000 0.000 0.226 16 D C -1.098 175.211 176.300 0.015 0.000 1.076 16 D CA -0.201 53.805 54.000 0.010 0.000 0.849 16 D CB 1.470 42.273 40.800 0.006 0.000 1.052 16 D HN 0.068 nan 8.370 nan 0.000 0.515 17 V N 3.265 123.187 119.914 0.014 0.000 2.398 17 V HA 0.677 4.797 4.120 0.000 0.000 0.286 17 V C 0.843 176.942 176.094 0.009 0.000 1.026 17 V CA -1.051 61.260 62.300 0.018 0.000 0.868 17 V CB 1.038 32.878 31.823 0.029 0.000 0.982 17 V HN 0.742 nan 8.190 nan 0.000 0.443 18 A N 3.700 126.526 122.820 0.009 0.000 2.366 18 A HA 0.377 4.697 4.320 0.000 0.000 0.249 18 A C 0.126 177.714 177.584 0.007 0.000 1.084 18 A CA -0.507 51.534 52.037 0.007 0.000 0.794 18 A CB 0.061 19.065 19.000 0.006 0.000 1.034 18 A HN 0.825 nan 8.150 nan 0.000 0.491 19 D N 0.200 120.604 120.400 0.007 0.000 2.488 19 D HA 0.362 5.002 4.640 0.000 0.000 0.238 19 D C 1.286 177.590 176.300 0.007 0.000 1.138 19 D CA 1.868 55.872 54.000 0.007 0.000 0.873 19 D CB 0.642 41.446 40.800 0.007 0.000 1.183 19 D HN 1.134 nan 8.370 nan 0.000 0.458 20 G N 0.758 109.562 108.800 0.007 0.000 2.176 20 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 20 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 20 G C 0.239 175.144 174.900 0.008 0.000 0.979 20 G CA 0.168 45.273 45.100 0.007 0.000 0.641 20 G HN 0.505 nan 8.290 nan 0.000 0.530 21 V N 2.213 122.133 119.914 0.010 0.000 2.439 21 V HA 0.640 4.760 4.120 0.000 0.000 0.282 21 V C 1.107 177.211 176.094 0.017 0.000 1.039 21 V CA -0.019 62.288 62.300 0.013 0.000 0.913 21 V CB 1.543 33.375 31.823 0.015 0.000 0.983 21 V HN 0.937 nan 8.190 nan 0.000 0.460 22 S N 4.587 120.297 115.700 0.018 0.000 2.603 22 S HA 0.301 4.771 4.470 0.000 0.000 0.268 22 S C 0.789 175.414 174.600 0.043 0.000 1.317 22 S CA -0.489 57.724 58.200 0.022 0.000 1.012 22 S CB 0.883 64.093 63.200 0.016 0.000 0.926 22 S HN 0.406 nan 8.310 nan 0.000 0.539 23 L N 1.447 122.702 121.223 0.053 0.000 2.275 23 L HA 0.016 4.356 4.340 0.000 0.000 0.215 23 L C 2.484 179.445 176.870 0.152 0.000 1.119 23 L CA 1.346 56.262 54.840 0.127 0.000 0.790 23 L CB -0.917 41.186 42.059 0.074 0.000 0.919 23 L HN 0.814 nan 8.230 nan 0.000 0.443 24 M N -0.974 118.666 119.600 0.067 0.000 2.123 24 M HA -0.190 4.290 4.480 0.000 0.000 0.263 24 M C 2.126 178.425 176.300 -0.001 0.000 1.069 24 M CA 1.652 56.967 55.300 0.025 0.000 1.133 24 M CB -0.353 32.249 32.600 0.004 0.000 1.356 24 M HN 0.329 nan 8.290 nan 0.000 0.415 25 Q N -0.060 119.745 119.800 0.009 0.000 2.061 25 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 25 Q C 2.105 178.096 176.000 -0.016 0.000 0.984 25 Q CA 2.054 57.857 55.803 -0.001 0.000 0.846 25 Q CB -0.354 28.388 28.738 0.007 0.000 0.902 25 Q HN 0.690 nan 8.270 nan 0.000 0.421 26 A N 1.005 123.828 122.820 0.005 0.000 1.933 26 A HA -0.139 4.181 4.320 0.000 0.000 0.218 26 A C 2.264 179.772 177.584 -0.127 0.000 1.175 26 A CA 1.622 53.653 52.037 -0.009 0.000 0.628 26 A CB -0.778 18.271 19.000 0.082 0.000 0.814 26 A HN 0.409 nan 8.150 nan 0.000 0.444 27 A N -0.020 122.674 122.820 -0.211 0.000 1.855 27 A HA -0.017 4.303 4.320 0.000 0.000 0.215 27 A C 2.345 179.727 177.584 -0.336 0.000 1.191 27 A CA 2.380 54.129 52.037 -0.481 0.000 0.613 27 A CB -1.339 17.345 19.000 -0.526 0.000 0.829 27 A HN 1.160 nan 8.150 nan 0.000 0.442 28 V N -0.993 118.816 119.914 -0.175 0.000 2.515 28 V HA -0.144 3.977 4.120 0.000 0.000 0.250 28 V C 2.276 178.330 176.094 -0.067 0.000 1.058 28 V CA 2.392 64.646 62.300 -0.077 0.000 1.064 28 V CB -1.288 30.569 31.823 0.057 0.000 0.675 28 V HN 0.704 nan 8.190 nan 0.000 0.461 29 S N -0.154 115.501 115.700 -0.075 0.000 2.522 29 S HA 0.034 4.504 4.470 0.000 0.000 0.227 29 S C 1.355 175.896 174.600 -0.098 0.000 0.986 29 S CA 0.884 59.056 58.200 -0.046 0.000 0.929 29 S CB -0.692 62.491 63.200 -0.028 0.000 0.769 29 S HN 0.710 nan 8.310 nan 0.000 0.529 30 N N 0.811 119.396 118.700 -0.193 0.000 2.282 30 N HA 0.237 4.977 4.740 0.000 0.000 0.240 30 N C 0.836 176.140 175.510 -0.344 0.000 1.182 30 N CA 0.538 53.460 53.050 -0.213 0.000 0.874 30 N CB 0.960 39.338 38.487 -0.182 0.000 1.126 30 N HN 0.600 nan 8.380 nan 0.000 0.516 31 G N 1.402 109.855 108.800 -0.580 0.000 2.155 31 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 31 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 31 G C 0.260 174.542 174.900 -1.030 0.000 0.983 31 G CA -0.189 44.280 45.100 -1.052 0.000 0.676 31 G HN 0.415 nan 8.290 nan 0.000 0.528 32 I N 1.390 121.512 120.570 -0.746 0.000 2.212 32 I HA 0.194 4.364 4.170 0.000 0.000 0.285 32 I C 1.207 177.102 176.117 -0.369 0.000 1.116 32 I CA -0.400 60.607 61.300 -0.489 0.000 1.644 32 I CB -0.369 37.307 38.000 -0.541 0.000 1.485 32 I HN 0.247 nan 8.210 nan 0.000 0.728 33 Y N 1.433 121.680 120.300 -0.088 0.000 2.632 33 Y HA -0.134 4.416 4.550 0.000 0.000 0.301 33 Y C 1.898 177.767 175.900 -0.051 0.000 1.172 33 Y CA -0.328 57.736 58.100 -0.059 0.000 1.328 33 Y CB -0.234 38.215 38.460 -0.019 0.000 1.016 33 Y HN 0.575 nan 8.280 nan 0.000 0.529 34 D N 0.253 120.679 120.400 0.043 0.000 2.363 34 D HA -0.035 4.605 4.640 0.000 0.000 0.226 34 D C 0.260 176.539 176.300 -0.035 0.000 1.020 34 D CA 0.574 54.585 54.000 0.019 0.000 0.892 34 D CB 0.035 40.843 40.800 0.014 0.000 0.900 34 D HN 0.331 nan 8.370 nan 0.000 0.531 35 I N 0.872 121.413 120.570 -0.048 0.000 2.389 35 I HA 0.053 4.223 4.170 0.000 0.000 0.288 35 I C 0.948 177.024 176.117 -0.068 0.000 0.999 35 I CA -0.729 60.522 61.300 -0.081 0.000 1.129 35 I CB 2.594 40.542 38.000 -0.087 0.000 1.288 35 I HN -0.309 nan 8.210 nan 0.000 0.444 36 V N 4.330 124.142 119.914 -0.171 0.000 2.374 36 V HA 0.120 4.240 4.120 0.000 0.000 0.241 36 V C 1.508 177.506 176.094 -0.160 0.000 1.034 36 V CA 1.072 63.239 62.300 -0.222 0.000 1.037 36 V CB -0.587 30.857 31.823 -0.631 0.000 0.682 36 V HN 1.102 nan 8.190 nan 0.000 0.463 37 G N 1.036 109.725 108.800 -0.185 0.000 2.246 37 G HA2 -0.345 3.615 3.960 0.000 0.000 0.273 37 G HA3 -0.345 3.615 3.960 0.000 0.000 0.273 37 G C 0.424 175.264 174.900 -0.100 0.000 1.055 37 G CA 0.848 45.881 45.100 -0.111 0.000 0.851 37 G HN 0.517 nan 8.290 nan 0.000 0.500 38 D N -0.601 119.696 120.400 -0.171 0.000 2.133 38 D HA -0.178 4.462 4.640 0.000 0.000 0.195 38 D C 2.694 178.988 176.300 -0.011 0.000 0.997 38 D CA 2.418 56.371 54.000 -0.078 0.000 0.840 38 D CB -0.388 40.349 40.800 -0.106 0.000 0.947 38 D HN 0.939 nan 8.370 nan 0.000 0.452 39 C N -1.763 117.521 119.300 -0.027 0.000 2.500 39 C HA 0.545 5.005 4.460 0.000 0.000 0.273 39 C C 2.023 177.011 174.990 -0.003 0.000 1.428 39 C CA 0.392 59.407 59.018 -0.005 0.000 1.766 39 C CB -0.696 27.038 27.740 -0.010 0.000 1.817 39 C HN 0.489 nan 8.230 nan 0.000 0.543 40 G N -0.168 108.626 108.800 -0.010 0.000 2.159 40 G HA2 0.287 4.247 3.960 0.000 0.000 0.227 40 G HA3 0.287 4.247 3.960 0.000 0.000 0.227 40 G C 0.997 175.894 174.900 -0.005 0.000 0.986 40 G CA 0.522 45.621 45.100 -0.003 0.000 0.651 40 G HN 2.170 nan 8.290 nan 0.000 0.523 41 G N -1.165 107.627 108.800 -0.012 0.000 2.135 41 G HA2 0.160 4.120 3.960 0.000 0.000 0.183 41 G HA3 0.160 4.120 3.960 0.000 0.000 0.183 41 G C 0.698 175.593 174.900 -0.007 0.000 1.004 41 G CA 1.179 46.273 45.100 -0.010 0.000 0.677 41 G HN 2.217 nan 8.290 nan 0.000 0.512 42 S N -0.853 114.842 115.700 -0.008 0.000 2.562 42 S HA 0.641 5.111 4.470 0.000 0.000 0.246 42 S C 1.271 175.865 174.600 -0.008 0.000 1.056 42 S CA 0.963 59.160 58.200 -0.006 0.000 1.042 42 S CB 0.740 63.939 63.200 -0.002 0.000 0.822 42 S HN 2.240 nan 8.310 nan 0.000 0.465 43 A N 0.171 122.983 122.820 -0.013 0.000 2.610 43 A HA -0.142 4.178 4.320 0.000 0.000 0.299 43 A C 0.916 178.490 177.584 -0.017 0.000 1.487 43 A CA 0.836 52.862 52.037 -0.017 0.000 0.743 43 A CB -2.302 16.690 19.000 -0.013 0.000 1.070 43 A HN 0.772 nan 8.150 nan 0.000 0.439 44 S N -2.405 113.284 115.700 -0.018 0.000 2.900 44 S HA 0.237 4.707 4.470 0.000 0.000 0.253 44 S C 1.048 175.640 174.600 -0.014 0.000 1.029 44 S CA 0.454 58.647 58.200 -0.012 0.000 1.096 44 S CB 0.225 63.422 63.200 -0.004 0.000 1.067 44 S HN 1.775 nan 8.310 nan 0.000 0.610 45 C N -1.319 117.963 119.300 -0.029 0.000 3.913 45 C HA 0.770 5.230 4.460 0.000 0.000 0.535 45 C C 1.491 176.445 174.990 -0.059 0.000 1.470 45 C CA 0.426 59.424 59.018 -0.034 0.000 2.358 45 C CB -0.247 27.466 27.740 -0.045 0.000 3.527 45 C HN 0.778 nan 8.230 nan 0.000 0.611 46 A N 1.532 124.307 122.820 -0.075 0.000 3.021 46 A HA -0.203 4.117 4.320 0.000 0.000 0.257 46 A C 1.170 178.685 177.584 -0.115 0.000 1.277 46 A CA 1.813 53.792 52.037 -0.095 0.000 1.012 46 A CB -2.878 16.064 19.000 -0.097 0.000 1.147 46 A HN 1.832 nan 8.150 nan 0.000 0.861 47 T N -3.305 111.151 114.554 -0.164 0.000 3.206 47 T HA 0.323 4.673 4.350 0.000 0.000 0.253 47 T C 0.962 175.537 174.700 -0.208 0.000 1.042 47 T CA 0.842 62.783 62.100 -0.266 0.000 0.931 47 T CB -1.042 67.507 68.868 -0.532 0.000 1.029 47 T HN 1.720 nan 8.240 nan 0.000 0.564 48 C N -0.216 119.018 119.300 -0.110 0.000 2.976 48 C HA 0.438 4.898 4.460 0.000 0.000 0.274 48 C C 0.731 175.713 174.990 -0.013 0.000 1.487 48 C CA -1.432 57.544 59.018 -0.069 0.000 1.789 48 C CB -2.325 25.384 27.740 -0.051 0.000 2.771 48 C HN 0.702 nan 8.230 nan 0.000 0.551 49 H N 1.764 120.743 119.070 -0.151 0.000 3.034 49 H HA 0.406 4.962 4.556 0.000 0.000 0.324 49 H C -0.120 175.059 175.328 -0.249 0.000 1.015 49 H CA 1.219 57.156 56.048 -0.186 0.000 1.429 49 H CB 0.907 30.548 29.762 -0.202 0.000 1.429 49 H HN 0.606 nan 8.280 nan 0.000 0.585 50 V N 3.092 122.850 119.914 -0.259 0.000 3.159 50 V HA 0.363 4.483 4.120 0.000 0.000 0.308 50 V C -1.661 174.181 176.094 -0.420 0.000 1.190 50 V CA -1.135 60.911 62.300 -0.424 0.000 1.037 50 V CB 1.719 33.458 31.823 -0.140 0.000 1.060 50 V HN 0.672 nan 8.190 nan 0.000 0.437 51 Y N 0.996 121.229 120.300 -0.112 0.000 2.369 51 Y HA 0.654 5.204 4.550 0.000 0.000 0.337 51 Y C 0.330 176.212 175.900 -0.029 0.000 0.961 51 Y CA -1.049 57.023 58.100 -0.048 0.000 1.186 51 Y CB 1.860 40.289 38.460 -0.051 0.000 1.139 51 Y HN 0.542 nan 8.280 nan 0.000 0.494 52 V N 4.287 124.279 119.914 0.131 0.000 2.572 52 V HA -0.076 4.044 4.120 0.000 0.000 0.291 52 V C 0.595 176.749 176.094 0.100 0.000 1.039 52 V CA -0.666 61.675 62.300 0.069 0.000 1.055 52 V CB 0.581 32.445 31.823 0.069 0.000 0.969 52 V HN 0.788 nan 8.190 nan 0.000 0.482 53 N N 3.503 122.252 118.700 0.082 0.000 2.356 53 N HA -0.062 4.678 4.740 0.000 0.000 0.252 53 N C 0.979 176.600 175.510 0.185 0.000 1.241 53 N CA -0.089 53.044 53.050 0.138 0.000 0.861 53 N CB 0.896 39.489 38.487 0.176 0.000 1.075 53 N HN 0.680 nan 8.380 nan 0.000 0.461 54 E N 2.707 122.978 120.200 0.119 0.000 2.209 54 E HA -0.146 4.204 4.350 0.000 0.000 0.196 54 E C 1.355 177.989 176.600 0.056 0.000 0.993 54 E CA 1.553 57.999 56.400 0.077 0.000 0.819 54 E CB -0.085 29.638 29.700 0.039 0.000 0.745 54 E HN 0.670 nan 8.360 nan 0.000 0.477 55 A N -0.858 122.003 122.820 0.069 0.000 2.238 55 A HA 0.074 4.394 4.320 0.000 0.000 0.208 55 A C 1.046 178.430 177.584 -0.333 0.000 1.177 55 A CA 0.406 52.369 52.037 -0.123 0.000 0.804 55 A CB -0.108 18.782 19.000 -0.182 0.000 0.823 55 A HN 0.214 nan 8.150 nan 0.000 0.482 56 F N -1.035 118.909 119.950 -0.010 0.000 2.746 56 F HA 0.048 4.575 4.527 0.000 0.000 0.313 56 F C 2.420 178.216 175.800 -0.007 0.000 1.095 56 F CA 0.824 58.816 58.000 -0.013 0.000 1.224 56 F CB -0.220 38.767 39.000 -0.023 0.000 1.060 56 F HN 0.225 nan 8.300 nan 0.000 0.584 57 T N -1.544 113.098 114.554 0.147 0.000 2.699 57 T HA -0.258 4.092 4.350 0.000 0.000 0.268 57 T C 1.462 176.198 174.700 0.059 0.000 1.036 57 T CA 1.862 64.019 62.100 0.095 0.000 1.147 57 T CB -0.604 68.307 68.868 0.072 0.000 0.862 57 T HN 0.321 nan 8.240 nan 0.000 0.446 58 D N 0.969 121.386 120.400 0.029 0.000 2.363 58 D HA 0.007 4.647 4.640 0.000 0.000 0.226 58 D C 1.641 177.949 176.300 0.012 0.000 1.020 58 D CA 0.419 54.426 54.000 0.011 0.000 0.892 58 D CB -0.293 40.501 40.800 -0.010 0.000 0.900 58 D HN 0.429 nan 8.370 nan 0.000 0.531 59 K N -0.236 120.183 120.400 0.031 0.000 2.361 59 K HA 0.161 4.481 4.320 0.000 0.000 0.194 59 K C -0.027 176.608 176.600 0.057 0.000 1.032 59 K CA 0.030 56.341 56.287 0.041 0.000 1.048 59 K CB 1.212 33.752 32.500 0.066 0.000 0.842 59 K HN 0.023 nan 8.250 nan 0.000 0.526 60 V N 3.285 123.236 119.914 0.063 0.000 2.481 60 V HA 0.194 4.314 4.120 0.000 0.000 0.286 60 V C -2.306 173.808 176.094 0.034 0.000 1.042 60 V CA -2.149 60.181 62.300 0.050 0.000 0.928 60 V CB 1.105 32.960 31.823 0.054 0.000 0.986 60 V HN 0.033 nan 8.190 nan 0.000 0.462 61 P HA 0.190 nan 4.420 nan 0.000 0.265 61 P C -0.108 177.203 177.300 0.020 0.000 1.193 61 P CA 0.174 63.286 63.100 0.019 0.000 0.765 61 P CB 0.420 32.130 31.700 0.015 0.000 0.823 62 A N 3.358 126.189 122.820 0.018 0.000 2.448 62 A HA 0.440 4.761 4.320 0.000 0.000 0.239 62 A C 0.577 178.170 177.584 0.015 0.000 1.080 62 A CA 0.072 52.120 52.037 0.018 0.000 0.779 62 A CB -0.338 18.672 19.000 0.016 0.000 1.026 62 A HN 0.632 nan 8.150 nan 0.000 0.499 63 A N 1.722 124.551 122.820 0.016 0.000 2.511 63 A HA 0.407 4.727 4.320 0.000 0.000 0.242 63 A C 0.629 178.217 177.584 0.007 0.000 1.069 63 A CA 0.153 52.197 52.037 0.011 0.000 0.763 63 A CB -0.533 18.473 19.000 0.011 0.000 1.001 63 A HN 1.134 nan 8.150 nan 0.000 0.498 64 N N 0.969 119.672 118.700 0.005 0.000 2.405 64 N HA 0.117 4.857 4.740 0.000 0.000 0.269 64 N C 0.686 176.196 175.510 0.001 0.000 1.249 64 N CA 0.133 53.184 53.050 0.003 0.000 0.974 64 N CB 0.249 38.738 38.487 0.002 0.000 1.204 64 N HN 0.715 nan 8.380 nan 0.000 0.565 65 E N -0.498 119.702 120.200 0.001 0.000 2.097 65 E HA -0.280 4.070 4.350 0.000 0.000 0.196 65 E C 1.816 178.414 176.600 -0.003 0.000 1.000 65 E CA 1.122 57.521 56.400 -0.001 0.000 0.804 65 E CB 0.028 29.728 29.700 -0.000 0.000 0.740 65 E HN 0.586 nan 8.360 nan 0.000 0.454 66 R N 0.475 120.973 120.500 -0.003 0.000 2.081 66 R HA -0.177 4.163 4.340 0.000 0.000 0.235 66 R C 2.352 178.646 176.300 -0.010 0.000 1.131 66 R CA 1.818 57.914 56.100 -0.006 0.000 0.960 66 R CB -0.136 30.161 30.300 -0.005 0.000 0.856 66 R HN 0.209 nan 8.270 nan 0.000 0.436 67 E N 0.141 120.336 120.200 -0.009 0.000 2.072 67 E HA -0.180 4.171 4.350 0.000 0.000 0.191 67 E C 1.875 178.464 176.600 -0.017 0.000 0.985 67 E CA 1.022 57.413 56.400 -0.014 0.000 0.801 67 E CB 0.083 29.779 29.700 -0.007 0.000 0.750 67 E HN 0.273 nan 8.360 nan 0.000 0.452 68 I N 1.142 121.706 120.570 -0.010 0.000 2.208 68 I HA -0.187 3.984 4.170 0.000 0.000 0.245 68 I C 2.517 178.624 176.117 -0.016 0.000 1.097 68 I CA 1.594 62.888 61.300 -0.010 0.000 1.363 68 I CB -1.629 36.369 38.000 -0.003 0.000 1.051 68 I HN 0.262 nan 8.210 nan 0.000 0.413 69 G N 0.395 109.186 108.800 -0.014 0.000 2.421 69 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 69 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 69 G C 1.601 176.487 174.900 -0.023 0.000 1.171 69 G CA 0.373 45.464 45.100 -0.015 0.000 0.775 69 G HN 0.143 nan 8.290 nan 0.000 0.543 70 M N 0.266 119.848 119.600 -0.029 0.000 2.229 70 M HA 0.151 4.631 4.480 0.000 0.000 0.264 70 M C 2.559 178.820 176.300 -0.066 0.000 1.063 70 M CA 0.697 55.973 55.300 -0.041 0.000 1.114 70 M CB -0.986 31.589 32.600 -0.041 0.000 1.387 70 M HN 0.178 nan 8.290 nan 0.000 0.420 71 L N -0.458 120.722 121.223 -0.072 0.000 2.353 71 L HA -0.193 4.147 4.340 0.000 0.000 0.220 71 L C 1.912 178.723 176.870 -0.098 0.000 1.133 71 L CA 0.785 55.557 54.840 -0.113 0.000 0.798 71 L CB -0.456 41.553 42.059 -0.083 0.000 0.922 71 L HN 0.258 nan 8.230 nan 0.000 0.445 72 E N -0.763 119.403 120.200 -0.057 0.000 2.478 72 E HA -0.085 4.265 4.350 0.000 0.000 0.198 72 E C 1.506 178.083 176.600 -0.039 0.000 1.046 72 E CA 0.416 56.794 56.400 -0.038 0.000 0.870 72 E CB 0.231 29.919 29.700 -0.021 0.000 0.818 72 E HN 0.195 nan 8.360 nan 0.000 0.527 73 S N -0.303 115.364 115.700 -0.055 0.000 2.593 73 S HA 0.093 4.563 4.470 0.000 0.000 0.236 73 S C 0.049 174.612 174.600 -0.062 0.000 0.991 73 S CA -0.241 57.934 58.200 -0.042 0.000 0.963 73 S CB 0.468 63.651 63.200 -0.027 0.000 0.865 73 S HN 0.206 nan 8.310 nan 0.000 0.488 74 V N 0.720 120.560 119.914 -0.125 0.000 2.872 74 V HA 0.212 4.332 4.120 0.000 0.000 0.307 74 V C 1.101 177.172 176.094 -0.039 0.000 1.072 74 V CA 0.194 62.392 62.300 -0.169 0.000 1.148 74 V CB 0.281 31.810 31.823 -0.491 0.000 0.954 74 V HN 0.195 nan 8.190 nan 0.000 0.490 75 T N 2.543 117.109 114.554 0.021 0.000 3.009 75 T HA 0.318 4.668 4.350 0.000 0.000 0.258 75 T C 1.037 175.791 174.700 0.091 0.000 1.063 75 T CA 0.954 63.088 62.100 0.058 0.000 1.139 75 T CB 0.072 68.983 68.868 0.070 0.000 0.890 75 T HN 1.170 nan 8.240 nan 0.000 0.471 76 A N 1.457 124.368 122.820 0.152 0.000 2.272 76 A HA 0.417 4.737 4.320 0.000 0.000 0.275 76 A C 0.260 177.998 177.584 0.256 0.000 1.096 76 A CA -0.593 51.556 52.037 0.186 0.000 0.822 76 A CB 0.173 19.281 19.000 0.180 0.000 1.088 76 A HN 0.404 nan 8.150 nan 0.000 0.495 77 E N -0.180 120.174 120.200 0.257 0.000 2.465 77 E HA 0.107 4.458 4.350 0.000 0.000 0.260 77 E C -0.788 176.026 176.600 0.357 0.000 0.980 77 E CA -0.226 56.311 56.400 0.230 0.000 0.927 77 E CB 0.246 30.035 29.700 0.147 0.000 0.934 77 E HN 0.479 nan 8.360 nan 0.000 0.459 78 L N 5.308 126.666 121.223 0.225 0.000 2.360 78 L HA 0.219 4.559 4.340 0.000 0.000 0.276 78 L C -0.642 176.345 176.870 0.194 0.000 1.121 78 L CA 0.548 55.524 54.840 0.226 0.000 0.845 78 L CB 0.457 42.569 42.059 0.089 0.000 1.143 78 L HN 0.454 nan 8.230 nan 0.000 0.452 79 K N 5.087 125.642 120.400 0.259 0.000 2.350 79 K HA 0.484 4.804 4.320 0.000 0.000 0.241 79 K C -1.995 174.677 176.600 0.121 0.000 0.994 79 K CA -1.628 54.721 56.287 0.104 0.000 0.839 79 K CB 1.379 33.833 32.500 -0.077 0.000 1.244 79 K HN 0.255 nan 8.250 nan 0.000 0.443 80 P HA -0.165 nan 4.420 nan 0.000 0.219 80 P C 0.233 177.586 177.300 0.088 0.000 1.146 80 P CA 1.254 64.391 63.100 0.062 0.000 0.808 80 P CB 0.096 31.816 31.700 0.033 0.000 0.779 81 N N -1.937 116.831 118.700 0.115 0.000 2.276 81 N HA 0.045 4.785 4.740 0.000 0.000 0.212 81 N C -0.253 175.396 175.510 0.232 0.000 1.127 81 N CA 0.049 53.184 53.050 0.143 0.000 0.834 81 N CB -0.469 38.089 38.487 0.119 0.000 1.014 81 N HN -0.139 nan 8.380 nan 0.000 0.491 82 S N 1.335 117.214 115.700 0.298 0.000 2.549 82 S HA 0.312 4.782 4.470 0.000 0.000 0.279 82 S C 0.144 174.862 174.600 0.196 0.000 1.321 82 S CA -0.272 58.150 58.200 0.370 0.000 1.054 82 S CB 0.770 64.242 63.200 0.454 0.000 0.899 82 S HN 0.241 nan 8.310 nan 0.000 0.497 83 R N 1.549 122.156 120.500 0.178 0.000 2.739 83 R HA 0.413 4.753 4.340 0.000 0.000 0.271 83 R C -1.352 174.998 176.300 0.085 0.000 1.010 83 R CA -0.738 55.417 56.100 0.092 0.000 0.897 83 R CB 0.959 31.295 30.300 0.060 0.000 1.236 83 R HN 0.524 nan 8.270 nan 0.000 0.466 84 L N 2.123 123.365 121.223 0.031 0.000 2.255 84 L HA 0.222 4.562 4.340 0.000 0.000 0.289 84 L C 1.692 178.568 176.870 0.011 0.000 1.046 84 L CA -0.641 54.206 54.840 0.012 0.000 0.816 84 L CB 0.945 42.994 42.059 -0.017 0.000 1.197 84 L HN 0.862 nan 8.230 nan 0.000 0.427 85 C N -0.583 118.725 119.300 0.013 0.000 2.466 85 C HA -0.092 4.368 4.460 0.000 0.000 0.283 85 C C 2.531 177.531 174.990 0.016 0.000 1.472 85 C CA -0.006 59.023 59.018 0.017 0.000 1.765 85 C CB -1.962 25.801 27.740 0.038 0.000 1.724 85 C HN 0.995 nan 8.230 nan 0.000 0.560 86 C N -0.728 118.575 119.300 0.005 0.000 2.472 86 C HA 0.065 4.525 4.460 0.000 0.000 0.278 86 C C 2.341 177.333 174.990 0.004 0.000 1.447 86 C CA 0.464 59.484 59.018 0.003 0.000 1.773 86 C CB -1.284 26.451 27.740 -0.008 0.000 1.793 86 C HN 0.659 nan 8.230 nan 0.000 0.544 87 Q N 0.858 120.661 119.800 0.004 0.000 2.392 87 Q HA 0.394 4.734 4.340 0.000 0.000 0.203 87 Q C 0.484 176.488 176.000 0.007 0.000 0.917 87 Q CA 0.386 56.192 55.803 0.005 0.000 0.939 87 Q CB 0.291 29.032 28.738 0.004 0.000 1.063 87 Q HN 0.748 nan 8.270 nan 0.000 0.516 88 I N 2.362 122.936 120.570 0.007 0.000 2.291 88 I HA 0.174 4.344 4.170 0.000 0.000 0.290 88 I C -0.388 175.732 176.117 0.004 0.000 1.050 88 I CA -0.585 60.717 61.300 0.004 0.000 1.245 88 I CB 0.776 38.772 38.000 -0.007 0.000 1.405 88 I HN -0.177 nan 8.210 nan 0.000 0.478 89 I N 6.529 127.103 120.570 0.006 0.000 2.331 89 I HA 0.250 4.420 4.170 0.000 0.000 0.292 89 I C 0.322 176.442 176.117 0.004 0.000 0.998 89 I CA -0.801 60.503 61.300 0.007 0.000 1.267 89 I CB 1.151 39.156 38.000 0.008 0.000 1.386 89 I HN 0.564 nan 8.210 nan 0.000 0.476 90 M N 6.670 126.272 119.600 0.003 0.000 2.239 90 M HA 0.249 4.729 4.480 0.000 0.000 0.348 90 M C 0.188 176.491 176.300 0.005 0.000 1.239 90 M CA 0.565 55.864 55.300 -0.002 0.000 1.114 90 M CB 0.318 32.916 32.600 -0.003 0.000 1.641 90 M HN 0.838 nan 8.290 nan 0.000 0.453 91 T N 2.067 116.625 114.554 0.007 0.000 2.864 91 T HA 0.612 4.962 4.350 0.000 0.000 0.299 91 T C -2.554 172.155 174.700 0.016 0.000 1.166 91 T CA -1.465 60.642 62.100 0.012 0.000 1.007 91 T CB 1.448 70.326 68.868 0.016 0.000 1.219 91 T HN 0.417 nan 8.240 nan 0.000 0.506 92 P HA -0.008 nan 4.420 nan 0.000 0.218 92 P C 0.969 178.288 177.300 0.032 0.000 1.148 92 P CA 0.957 64.069 63.100 0.020 0.000 0.822 92 P CB 0.041 31.751 31.700 0.016 0.000 0.784 93 E N -0.924 119.296 120.200 0.034 0.000 2.338 93 E HA -0.067 4.283 4.350 0.000 0.000 0.197 93 E C 1.404 178.054 176.600 0.083 0.000 1.007 93 E CA 0.731 57.158 56.400 0.046 0.000 0.849 93 E CB -0.743 28.978 29.700 0.034 0.000 0.774 93 E HN 0.293 nan 8.360 nan 0.000 0.506 94 L N 0.556 121.827 121.223 0.080 0.000 2.628 94 L HA 0.139 4.479 4.340 0.000 0.000 0.229 94 L C 0.291 177.213 176.870 0.087 0.000 1.137 94 L CA -0.415 54.495 54.840 0.116 0.000 0.909 94 L CB -0.061 42.025 42.059 0.045 0.000 1.137 94 L HN 0.014 nan 8.230 nan 0.000 0.470 95 D N 0.710 121.156 120.400 0.077 0.000 2.531 95 D HA 0.178 4.818 4.640 0.000 0.000 0.239 95 D C 1.330 177.681 176.300 0.084 0.000 1.144 95 D CA 1.609 55.638 54.000 0.048 0.000 0.869 95 D CB 0.576 41.404 40.800 0.047 0.000 1.160 95 D HN 0.310 nan 8.370 nan 0.000 0.484 96 G N 3.318 112.103 108.800 -0.026 0.000 2.175 96 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 96 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 96 G C 0.633 175.281 174.900 -0.420 0.000 0.982 96 G CA -0.029 45.039 45.100 -0.054 0.000 0.641 96 G HN 0.719 nan 8.290 nan 0.000 0.527 97 I N 1.402 121.533 120.570 -0.731 0.000 2.775 97 I HA 0.330 4.500 4.170 0.000 0.000 0.290 97 I C 0.289 175.890 176.117 -0.859 0.000 1.203 97 I CA 0.063 60.497 61.300 -1.445 0.000 1.433 97 I CB 0.608 38.135 38.000 -0.789 0.000 1.354 97 I HN -0.019 nan 8.210 nan 0.000 0.579 98 V N 7.881 127.304 119.914 -0.818 0.000 2.495 98 V HA 0.484 4.604 4.120 0.000 0.000 0.298 98 V C -0.331 175.585 176.094 -0.297 0.000 1.031 98 V CA -0.513 61.545 62.300 -0.404 0.000 0.871 98 V CB 1.670 33.367 31.823 -0.210 0.000 0.988 98 V HN 0.609 nan 8.190 nan 0.000 0.432 99 V N 0.450 120.205 119.914 -0.265 0.000 2.789 99 V HA 0.758 4.878 4.120 0.000 0.000 0.311 99 V C -1.205 174.853 176.094 -0.061 0.000 1.073 99 V CA -0.734 61.471 62.300 -0.159 0.000 0.921 99 V CB 2.285 33.978 31.823 -0.216 0.000 1.009 99 V HN 0.698 nan 8.190 nan 0.000 0.426 100 D N 2.856 123.270 120.400 0.025 0.000 2.233 100 D HA 0.573 5.213 4.640 0.000 0.000 0.240 100 D C -0.262 176.058 176.300 0.033 0.000 1.074 100 D CA -0.082 53.968 54.000 0.085 0.000 0.838 100 D CB 2.016 42.924 40.800 0.179 0.000 1.124 100 D HN 0.575 nan 8.370 nan 0.000 0.475 101 V N 4.900 124.833 119.914 0.032 0.000 2.432 101 V HA 0.294 4.414 4.120 0.000 0.000 0.275 101 V C -1.714 174.363 176.094 -0.029 0.000 1.043 101 V CA -1.395 60.873 62.300 -0.054 0.000 0.925 101 V CB 1.138 32.964 31.823 0.005 0.000 0.985 101 V HN 0.451 nan 8.190 nan 0.000 0.466 102 P HA 0.083 nan 4.420 nan 0.000 0.271 102 P C 0.061 177.305 177.300 -0.094 0.000 1.244 102 P CA -0.107 62.938 63.100 -0.091 0.000 0.793 102 P CB 0.761 32.288 31.700 -0.288 0.000 0.984 103 D N -0.403 119.849 120.400 -0.247 0.000 2.363 103 D HA -0.074 4.566 4.640 0.000 0.000 0.220 103 D C 0.603 176.835 176.300 -0.112 0.000 0.994 103 D CA 0.692 54.516 54.000 -0.293 0.000 0.890 103 D CB 0.043 40.428 40.800 -0.693 0.000 0.906 103 D HN 0.526 nan 8.370 nan 0.000 0.530 104 R N -2.069 118.389 120.500 -0.071 0.000 2.680 104 R HA 0.419 4.759 4.340 0.000 0.000 0.269 104 R C -0.210 176.085 176.300 -0.009 0.000 1.026 104 R CA -0.810 55.289 56.100 -0.002 0.000 0.889 104 R CB 1.134 31.455 30.300 0.034 0.000 1.241 104 R HN -0.297 nan 8.270 nan 0.000 0.463 105 Q N 0.457 120.241 119.800 -0.025 0.000 2.527 105 Q HA 0.156 4.496 4.340 0.000 0.000 0.252 105 Q C -0.183 175.754 176.000 -0.105 0.000 0.827 105 Q CA 0.586 56.310 55.803 -0.131 0.000 0.979 105 Q CB 0.311 28.852 28.738 -0.328 0.000 1.248 105 Q HN 0.547 nan 8.270 nan 0.000 0.578 106 W N 0.000 121.304 121.300 0.006 0.000 2.388 106 W HA 0.000 4.660 4.660 0.000 0.000 0.303 106 W CA 0.000 57.346 57.345 0.002 0.000 1.226 106 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535