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 2ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPIQTALTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.002 19.000 0.003 0.000 0.831 1 N N -1.308 117.394 118.700 0.002 0.000 2.203 1 N HA -0.001 nan 4.740 nan 0.000 0.207 1 N C -1.133 174.379 175.510 0.003 0.000 1.130 1 N CA -0.105 52.946 53.050 0.002 0.000 0.861 1 N CB 0.475 38.964 38.487 0.002 0.000 1.005 1 N HN 0.152 8.534 8.380 0.003 0.000 0.507 2 Q N 0.946 120.748 119.800 0.003 0.000 2.296 2 Q HA -0.002 nan 4.340 nan 0.000 0.263 2 Q C -1.600 174.401 176.000 0.003 0.000 1.026 2 Q CA -0.991 54.815 55.803 0.005 0.000 0.912 2 Q CB -0.139 28.603 28.738 0.006 0.000 1.198 2 Q HN -0.286 7.922 8.270 0.003 0.065 0.407 3 A N 6.107 128.928 122.820 0.002 0.000 2.316 3 A HA 0.478 nan 4.320 nan 0.000 0.284 3 A C -0.948 176.635 177.584 -0.002 0.000 1.115 3 A CA -0.864 51.172 52.037 -0.000 0.000 0.812 3 A CB 1.249 20.248 19.000 -0.001 0.000 1.064 3 A HN 0.197 8.350 8.150 0.004 0.000 0.489 4 S N 0.183 115.878 115.700 -0.007 0.000 2.689 4 S HA 0.754 nan 4.470 nan 0.000 0.306 4 S C -0.767 173.821 174.600 -0.020 0.000 1.104 4 S CA -1.572 56.620 58.200 -0.013 0.000 0.973 4 S CB 2.662 65.852 63.200 -0.016 0.000 1.121 4 S HN 0.645 8.848 8.310 -0.007 0.103 0.523 5 V N 1.493 121.388 119.914 -0.033 0.000 2.508 5 V HA 0.278 nan 4.120 nan 0.000 0.281 5 V C -1.114 174.957 176.094 -0.039 0.000 1.041 5 V CA 0.801 63.077 62.300 -0.040 0.000 1.016 5 V CB -0.486 31.299 31.823 -0.063 0.000 0.984 5 V HN 0.276 8.442 8.190 -0.040 0.000 0.478 6 V N 7.256 127.152 119.914 -0.030 0.000 2.656 6 V HA 0.606 nan 4.120 nan 0.000 0.307 6 V C -1.587 174.492 176.094 -0.025 0.000 1.051 6 V CA -1.956 60.329 62.300 -0.026 0.000 0.893 6 V CB 4.166 35.978 31.823 -0.018 0.000 0.999 6 V HN 0.449 8.624 8.190 -0.026 0.000 0.426 7 A N 5.729 128.534 122.820 -0.024 0.000 2.450 7 A HA 0.175 nan 4.320 nan 0.000 0.255 7 A C -0.624 176.950 177.584 -0.016 0.000 1.096 7 A CA 0.009 52.033 52.037 -0.021 0.000 0.778 7 A CB 0.543 19.531 19.000 -0.021 0.000 1.031 7 A HN 0.715 8.850 8.150 -0.025 0.000 0.494 8 N N 2.877 121.568 118.700 -0.014 0.000 2.336 8 N HA 0.006 nan 4.740 nan 0.000 0.189 8 N C -1.329 174.176 175.510 -0.010 0.000 1.113 8 N CA 0.000 53.044 53.050 -0.011 0.000 0.858 8 N CB 1.761 40.241 38.487 -0.010 0.000 0.970 8 N HN 0.514 8.776 8.380 -0.016 0.109 0.471 9 Q N -5.452 114.342 119.800 -0.010 0.000 2.630 9 Q HA 0.013 nan 4.340 nan 0.000 0.295 9 Q C -2.108 173.887 176.000 -0.010 0.000 0.944 9 Q CA -1.650 54.147 55.803 -0.009 0.000 0.766 9 Q CB 2.074 30.808 28.738 -0.008 0.000 1.471 9 Q HN -0.666 7.543 8.270 -0.012 0.053 0.416 10 L N 0.717 121.935 121.223 -0.008 0.000 2.513 10 L HA -0.004 nan 4.340 nan 0.000 0.272 10 L C -1.134 175.731 176.870 -0.009 0.000 1.187 10 L CA 0.972 55.806 54.840 -0.009 0.000 0.895 10 L CB 0.416 42.471 42.059 -0.007 0.000 1.147 10 L HN 0.173 8.399 8.230 -0.007 0.000 0.483 11 I N 7.772 128.336 120.570 -0.011 0.000 2.328 11 I HA 0.349 nan 4.170 nan 0.000 0.287 11 I C -2.034 174.078 176.117 -0.009 0.000 1.012 11 I CA -3.236 58.057 61.300 -0.011 0.000 1.195 11 I CB 1.343 39.334 38.000 -0.015 0.000 1.350 11 I HN 0.869 8.966 8.210 -0.012 0.105 0.464 12 P HA -0.029 nan 4.420 nan 0.000 0.269 12 P C -0.700 176.597 177.300 -0.005 0.000 1.209 12 P CA -0.605 62.492 63.100 -0.006 0.000 0.776 12 P CB 0.330 32.028 31.700 -0.004 0.000 0.876 13 I N 1.075 121.642 120.570 -0.004 0.000 2.880 13 I HA -0.520 nan 4.170 nan 0.000 0.296 13 I C -0.284 175.832 176.117 -0.002 0.000 1.220 13 I CA 2.179 63.477 61.300 -0.003 0.000 1.435 13 I CB 0.231 38.230 38.000 -0.002 0.000 1.339 13 I HN -0.130 8.078 8.210 -0.004 0.000 0.583 14 Q N 1.918 121.718 119.800 -0.001 0.000 2.406 14 Q HA -0.447 nan 4.340 nan 0.000 0.236 14 Q C -0.808 175.192 176.000 -0.000 0.000 0.799 14 Q CA 1.379 57.182 55.803 0.000 0.000 1.286 14 Q CB -2.819 25.920 28.738 0.001 0.000 1.615 14 Q HN 0.279 8.548 8.270 -0.002 0.000 0.621 15 T N 1.367 115.920 114.554 -0.002 0.000 2.907 15 T HA 0.042 nan 4.350 nan 0.000 0.298 15 T C -1.126 173.573 174.700 -0.002 0.000 1.017 15 T CA 1.093 63.191 62.100 -0.002 0.000 1.118 15 T CB 1.026 69.891 68.868 -0.005 0.000 0.948 15 T HN -0.324 7.860 8.240 -0.004 0.053 0.531 16 A N 5.448 128.268 122.820 -0.000 0.000 2.362 16 A HA 0.377 nan 4.320 nan 0.000 0.276 16 A C -0.419 177.164 177.584 -0.001 0.000 1.153 16 A CA -0.403 51.635 52.037 0.001 0.000 0.813 16 A CB 0.524 19.527 19.000 0.004 0.000 1.081 16 A HN 0.223 8.374 8.150 0.000 0.000 0.507 17 L N 5.139 126.360 121.223 -0.003 0.000 2.453 17 L HA -0.001 nan 4.340 nan 0.000 0.272 17 L C 0.186 177.054 176.870 -0.004 0.000 1.182 17 L CA 0.474 55.309 54.840 -0.007 0.000 0.858 17 L CB 0.334 42.385 42.059 -0.013 0.000 1.120 17 L HN 0.359 8.588 8.230 -0.002 0.000 0.474 18 T N -0.592 113.959 114.554 -0.005 0.000 2.930 18 T HA 0.318 nan 4.350 nan 0.000 0.290 18 T C 1.449 176.146 174.700 -0.005 0.000 1.052 18 T CA -2.074 60.024 62.100 -0.003 0.000 1.017 18 T CB 2.912 71.778 68.868 -0.002 0.000 1.137 18 T HN -0.290 7.946 8.240 -0.007 0.000 0.511 19 L N 0.804 122.025 121.223 -0.003 0.000 2.191 19 L HA -0.223 nan 4.340 nan 0.000 0.212 19 L C 2.234 179.101 176.870 -0.005 0.000 1.103 19 L CA 2.670 57.508 54.840 -0.004 0.000 0.769 19 L CB -0.939 41.119 42.059 -0.001 0.000 0.908 19 L HN 0.424 8.653 8.230 -0.001 0.000 0.438 20 V N -5.902 114.009 119.914 -0.005 0.000 2.720 20 V HA -0.278 nan 4.120 nan 0.000 0.256 20 V C 0.805 176.895 176.094 -0.007 0.000 1.082 20 V CA 1.664 63.961 62.300 -0.005 0.000 1.101 20 V CB -0.857 30.963 31.823 -0.004 0.000 0.693 20 V HN -0.547 7.641 8.190 -0.004 0.000 0.479 21 M N -3.261 116.334 119.600 -0.009 0.000 2.558 21 M HA -0.015 nan 4.480 nan 0.000 0.255 21 M C -0.092 176.199 176.300 -0.015 0.000 1.113 21 M CA 1.162 56.454 55.300 -0.012 0.000 1.097 21 M CB 0.820 33.413 32.600 -0.013 0.000 1.426 21 M HN -0.857 7.271 8.290 -0.008 0.157 0.488 22 M N -1.457 118.134 119.600 -0.015 0.000 2.134 22 M HA 0.356 nan 4.480 nan 0.000 0.310 22 M C -1.285 175.006 176.300 -0.015 0.000 0.966 22 M CA -0.496 54.793 55.300 -0.019 0.000 0.922 22 M CB 2.458 35.045 32.600 -0.021 0.000 1.537 22 M HN -0.649 7.577 8.290 -0.012 0.057 0.424 23 R N 3.304 123.795 120.500 -0.015 0.000 2.875 23 R HA 0.572 nan 4.340 nan 0.000 0.251 23 R C -1.657 174.636 176.300 -0.013 0.000 1.123 23 R CA -2.114 53.979 56.100 -0.012 0.000 1.064 23 R CB 2.795 33.089 30.300 -0.010 0.000 1.205 23 R HN 0.987 9.246 8.270 -0.018 0.000 0.503 24 S N -0.297 115.397 115.700 -0.010 0.000 2.449 24 S HA 0.535 nan 4.470 nan 0.000 0.310 24 S C -1.114 173.481 174.600 -0.007 0.000 1.096 24 S CA -1.059 57.136 58.200 -0.009 0.000 1.095 24 S CB 0.660 63.857 63.200 -0.005 0.000 1.007 24 S HN 0.080 8.386 8.310 -0.008 0.000 0.474 25 E N 5.645 125.840 120.200 -0.008 0.000 2.392 25 E HA 0.210 nan 4.350 nan 0.000 0.279 25 E C -1.872 174.725 176.600 -0.006 0.000 0.964 25 E CA -0.797 55.599 56.400 -0.007 0.000 0.777 25 E CB 4.814 34.509 29.700 -0.008 0.000 1.249 25 E HN 0.159 8.513 8.360 -0.010 0.000 0.449 26 V N 3.043 122.955 119.914 -0.004 0.000 2.353 26 V HA 0.356 nan 4.120 nan 0.000 0.264 26 V C -0.616 175.476 176.094 -0.004 0.000 1.049 26 V CA -0.079 62.220 62.300 -0.003 0.000 0.896 26 V CB -1.046 30.776 31.823 -0.002 0.000 1.025 26 V HN 0.238 8.426 8.190 -0.004 0.000 0.475 27 V N 3.809 123.720 119.914 -0.004 0.000 3.102 27 V HA 0.524 nan 4.120 nan 0.000 0.312 27 V C -1.364 174.728 176.094 -0.004 0.000 1.135 27 V CA -2.183 60.114 62.300 -0.005 0.000 1.022 27 V CB 3.069 34.888 31.823 -0.007 0.000 1.056 27 V HN -0.082 8.105 8.190 -0.004 0.000 0.436 28 T N 2.060 116.612 114.554 -0.003 0.000 2.812 28 T HA 0.528 nan 4.350 nan 0.000 0.282 28 T C -1.968 172.731 174.700 -0.003 0.000 0.990 28 T CA -1.126 60.973 62.100 -0.002 0.000 0.960 28 T CB 0.647 69.514 68.868 -0.001 0.000 0.948 28 T HN -0.083 8.154 8.240 -0.004 0.000 0.438 29 P HA 0.203 nan 4.420 nan 0.000 0.273 29 P C -1.417 175.882 177.300 -0.002 0.000 1.250 29 P CA -0.737 62.362 63.100 -0.001 0.000 0.793 29 P CB 0.798 32.498 31.700 -0.000 0.000 1.011 30 V N -0.451 119.463 119.914 0.001 0.000 2.583 30 V HA 0.004 nan 4.120 nan 0.000 0.287 30 V C -0.299 175.795 176.094 -0.001 0.000 1.051 30 V CA 0.156 62.456 62.300 0.001 0.000 1.010 30 V CB 0.813 32.640 31.823 0.006 0.000 0.988 30 V HN 0.090 8.282 8.190 0.003 0.000 0.478 31 G N 6.528 115.324 108.800 -0.008 0.000 3.008 31 G HA2 0.482 nan 3.960 nan 0.000 0.181 31 G HA3 0.482 nan 3.960 nan 0.000 0.181 31 G C -1.146 173.742 174.900 -0.020 0.000 1.309 31 G CA -1.648 43.441 45.100 -0.019 0.000 1.009 31 G HN -0.187 8.098 8.290 -0.009 0.000 0.584 32 I N 1.720 122.254 120.570 -0.061 0.000 2.683 32 I HA -0.063 nan 4.170 nan 0.000 0.286 32 I C -1.436 174.667 176.117 -0.023 0.000 1.175 32 I CA -1.158 60.101 61.300 -0.068 0.000 1.429 32 I CB -0.001 37.855 38.000 -0.239 0.000 1.371 32 I HN 0.406 8.563 8.210 -0.089 0.000 0.569 33 P HA -0.141 nan 4.420 nan 0.000 0.264 33 P C -0.511 176.796 177.300 0.011 0.000 1.193 33 P CA 0.600 63.714 63.100 0.023 0.000 0.763 33 P CB 0.010 31.737 31.700 0.044 0.000 0.810 34 A N 5.970 128.792 122.820 0.004 0.000 2.032 34 A HA -0.379 nan 4.320 nan 0.000 0.221 34 A C 1.688 179.277 177.584 0.008 0.000 1.165 34 A CA 3.091 55.128 52.037 0.000 0.000 0.645 34 A CB -0.373 18.627 19.000 -0.000 0.000 0.807 34 A HN 0.358 8.410 8.150 0.003 0.100 0.453 35 E N -2.848 117.363 120.200 0.017 0.000 2.268 35 E HA -0.262 nan 4.350 nan 0.000 0.195 35 E C 1.281 177.899 176.600 0.031 0.000 0.995 35 E CA 1.692 58.105 56.400 0.022 0.000 0.836 35 E CB -1.077 28.638 29.700 0.024 0.000 0.763 35 E HN 0.322 8.643 8.360 0.019 0.050 0.491 36 D N -1.778 118.648 120.400 0.043 0.000 2.349 36 D HA 0.089 nan 4.640 nan 0.000 0.224 36 D C 1.386 177.712 176.300 0.042 0.000 1.029 36 D CA 0.631 54.671 54.000 0.066 0.000 0.879 36 D CB 0.283 41.159 40.800 0.127 0.000 0.906 36 D HN -0.170 8.062 8.370 0.038 0.160 0.528 37 I N 0.771 121.351 120.570 0.016 0.000 2.145 37 I HA -0.363 nan 4.170 nan 0.000 0.244 37 I C -0.783 175.342 176.117 0.014 0.000 1.075 37 I CA 5.789 67.091 61.300 0.005 0.000 1.332 37 I CB -2.268 35.731 38.000 -0.002 0.000 1.033 37 I HN -0.499 7.669 8.210 0.013 0.050 0.410 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 1.646 178.964 177.300 0.030 0.000 1.153 38 P CA 2.603 65.715 63.100 0.020 0.000 0.858 38 P CB -0.621 31.090 31.700 0.019 0.000 0.789 39 R N -3.374 117.154 120.500 0.046 0.000 2.280 39 R HA -0.155 nan 4.340 nan 0.000 0.207 39 R C 1.171 177.520 176.300 0.081 0.000 1.043 39 R CA 1.954 58.093 56.100 0.066 0.000 1.006 39 R CB -0.321 30.037 30.300 0.095 0.000 0.885 39 R HN -0.285 7.892 8.270 0.049 0.122 0.467 40 L N -2.927 118.331 121.223 0.058 0.000 2.446 40 L HA 0.025 nan 4.340 nan 0.000 0.219 40 L C -0.702 176.182 176.870 0.022 0.000 1.116 40 L CA 0.160 55.023 54.840 0.038 0.000 0.844 40 L CB 0.732 42.783 42.059 -0.014 0.000 0.970 40 L HN -0.586 7.514 8.230 0.043 0.156 0.457 41 V N -0.563 119.363 119.914 0.019 0.000 2.655 41 V HA -0.243 nan 4.120 nan 0.000 0.300 41 V C 0.231 176.335 176.094 0.016 0.000 1.044 41 V CA 1.736 64.044 62.300 0.012 0.000 1.095 41 V CB -0.649 31.181 31.823 0.010 0.000 0.952 41 V HN -0.816 7.388 8.190 0.023 0.000 0.485 42 S N 1.782 117.489 115.700 0.011 0.000 2.857 42 S HA -0.507 nan 4.470 nan 0.000 0.268 42 S C -0.816 173.793 174.600 0.016 0.000 1.297 42 S CA 1.968 60.175 58.200 0.012 0.000 1.280 42 S CB -0.341 62.867 63.200 0.013 0.000 1.562 42 S HN 0.782 9.096 8.310 0.007 0.000 0.661 43 M N 0.454 120.066 119.600 0.020 0.000 2.314 43 M HA 0.061 nan 4.480 nan 0.000 0.342 43 M C -1.019 175.290 176.300 0.015 0.000 1.171 43 M CA 0.424 55.740 55.300 0.027 0.000 1.098 43 M CB 1.637 34.266 32.600 0.048 0.000 1.559 43 M HN -0.506 7.744 8.290 0.018 0.051 0.459 44 Q N 0.388 120.197 119.800 0.016 0.000 2.230 44 Q HA 0.662 nan 4.340 nan 0.000 0.248 44 Q C -0.562 175.441 176.000 0.004 0.000 0.915 44 Q CA -0.993 54.815 55.803 0.008 0.000 0.900 44 Q CB 1.418 30.162 28.738 0.009 0.000 1.229 44 Q HN 0.393 8.677 8.270 0.022 0.000 0.439 45 V N -3.329 116.583 119.914 -0.003 0.000 2.644 45 V HA 0.483 nan 4.120 nan 0.000 0.295 45 V C -0.502 175.590 176.094 -0.002 0.000 1.053 45 V CA -2.428 59.867 62.300 -0.009 0.000 0.987 45 V CB 0.444 32.257 31.823 -0.017 0.000 1.006 45 V HN 0.119 8.307 8.190 -0.004 0.000 0.472 46 N N 2.656 121.356 118.700 -0.001 0.000 2.235 46 N HA 0.126 nan 4.740 nan 0.000 0.209 46 N C -1.030 174.480 175.510 -0.000 0.000 1.122 46 N CA -0.225 52.827 53.050 0.003 0.000 0.845 46 N CB 0.627 39.118 38.487 0.008 0.000 1.004 46 N HN 0.606 8.984 8.380 -0.003 0.000 0.499 47 R N -4.106 116.392 120.500 -0.004 0.000 2.712 47 R HA 0.107 nan 4.340 nan 0.000 0.272 47 R C -2.340 173.955 176.300 -0.007 0.000 1.032 47 R CA -1.288 54.809 56.100 -0.005 0.000 0.874 47 R CB 1.666 31.963 30.300 -0.005 0.000 1.256 47 R HN -0.694 7.507 8.270 -0.007 0.065 0.468 48 A N 0.149 122.965 122.820 -0.007 0.000 2.401 48 A HA 0.150 nan 4.320 nan 0.000 0.259 48 A C -0.748 176.829 177.584 -0.010 0.000 1.103 48 A CA -0.036 51.996 52.037 -0.008 0.000 0.789 48 A CB 0.634 19.630 19.000 -0.006 0.000 1.035 48 A HN 0.246 8.393 8.150 -0.005 0.000 0.491 49 V N 4.587 124.494 119.914 -0.013 0.000 2.326 49 V HA 0.283 nan 4.120 nan 0.000 0.281 49 V C -2.182 173.904 176.094 -0.013 0.000 1.015 49 V CA -3.045 59.246 62.300 -0.016 0.000 0.823 49 V CB 1.309 33.119 31.823 -0.021 0.000 1.009 49 V HN 0.567 8.750 8.190 -0.012 0.000 0.436 50 P HA 0.011 nan 4.420 nan 0.000 0.269 50 P C -1.067 176.226 177.300 -0.011 0.000 1.217 50 P CA -0.366 62.728 63.100 -0.010 0.000 0.783 50 P CB 0.439 32.134 31.700 -0.009 0.000 0.898 51 L N 0.833 122.051 121.223 -0.010 0.000 2.540 51 L HA -0.379 nan 4.340 nan 0.000 0.276 51 L C 0.439 177.303 176.870 -0.010 0.000 1.212 51 L CA 1.248 56.082 54.840 -0.010 0.000 0.893 51 L CB -0.402 41.653 42.059 -0.008 0.000 1.138 51 L HN -0.133 8.092 8.230 -0.008 0.000 0.491 52 G N 6.619 115.412 108.800 -0.011 0.000 2.176 52 G HA2 -0.355 nan 3.960 nan 0.000 0.253 52 G HA3 -0.355 nan 3.960 nan 0.000 0.253 52 G C -0.496 174.396 174.900 -0.013 0.000 0.979 52 G CA 0.214 45.307 45.100 -0.011 0.000 0.641 52 G HN 0.699 8.870 8.290 -0.012 0.111 0.530 53 T N 3.913 118.458 114.554 -0.015 0.000 2.897 53 T HA 0.122 nan 4.350 nan 0.000 0.294 53 T C -0.315 174.371 174.700 -0.022 0.000 1.004 53 T CA 0.507 62.597 62.100 -0.017 0.000 1.106 53 T CB 1.154 70.012 68.868 -0.017 0.000 0.949 53 T HN -0.483 7.694 8.240 -0.015 0.054 0.520 54 T N 6.809 121.350 114.554 -0.022 0.000 2.834 54 T HA 0.087 nan 4.350 nan 0.000 0.298 54 T C -0.412 174.265 174.700 -0.039 0.000 0.966 54 T CA 0.648 62.732 62.100 -0.028 0.000 1.141 54 T CB 0.103 68.957 68.868 -0.023 0.000 0.905 54 T HN 0.275 8.504 8.240 -0.018 0.000 0.535 55 L N 8.442 129.632 121.223 -0.055 0.000 2.418 55 L HA 0.056 nan 4.340 nan 0.000 0.274 55 L C -1.398 175.415 176.870 -0.095 0.000 1.135 55 L CA 0.448 55.240 54.840 -0.081 0.000 0.870 55 L CB 0.726 42.721 42.059 -0.108 0.000 1.154 55 L HN 0.758 8.847 8.230 -0.053 0.109 0.462 56 M N 5.297 124.847 119.600 -0.083 0.000 2.537 56 M HA 0.386 nan 4.480 nan 0.000 0.324 56 M C -1.030 175.216 176.300 -0.090 0.000 1.187 56 M CA -3.352 51.909 55.300 -0.066 0.000 0.993 56 M CB -1.069 31.514 32.600 -0.029 0.000 1.666 56 M HN -0.433 7.813 8.290 -0.073 0.000 0.461 57 P HA -0.254 nan 4.420 nan 0.000 0.216 57 P C 0.655 178.010 177.300 0.090 0.000 1.153 57 P CA 3.040 66.175 63.100 0.058 0.000 0.858 57 P CB -0.335 31.501 31.700 0.226 0.000 0.789 58 D N -5.358 115.073 120.400 0.051 0.000 2.348 58 D HA -0.170 nan 4.640 nan 0.000 0.216 58 D C 0.711 177.023 176.300 0.021 0.000 0.970 58 D CA 2.138 56.164 54.000 0.044 0.000 0.889 58 D CB -1.302 39.517 40.800 0.030 0.000 0.912 58 D HN 0.556 8.949 8.370 0.038 0.000 0.524 59 M N -1.687 117.908 119.600 -0.007 0.000 2.556 59 M HA -0.023 nan 4.480 nan 0.000 0.245 59 M C -0.842 175.447 176.300 -0.018 0.000 1.128 59 M CA 1.525 56.814 55.300 -0.018 0.000 1.069 59 M CB 1.049 33.627 32.600 -0.037 0.000 1.469 59 M HN -0.522 7.584 8.290 -0.024 0.170 0.494 60 V N 0.166 120.073 119.914 -0.012 0.000 2.384 60 V HA 0.263 nan 4.120 nan 0.000 0.287 60 V C -0.944 175.190 176.094 0.067 0.000 1.020 60 V CA -1.874 60.427 62.300 0.002 0.000 0.850 60 V CB 0.377 32.158 31.823 -0.070 0.000 0.987 60 V HN -0.731 7.410 8.190 0.003 0.052 0.436 61 K N 8.165 128.595 120.400 0.050 0.000 2.412 61 K HA -0.070 nan 4.320 nan 0.000 0.284 61 K C 0.737 177.381 176.600 0.073 0.000 1.046 61 K CA 0.786 57.105 56.287 0.054 0.000 0.999 61 K CB 0.084 32.604 32.500 0.032 0.000 0.941 61 K HN 0.713 8.982 8.250 0.031 0.000 0.474 62 G N 3.448 112.293 108.800 0.074 0.000 2.175 62 G HA2 -0.402 nan 3.960 nan 0.000 0.244 62 G HA3 -0.402 nan 3.960 nan 0.000 0.244 62 G C -0.897 174.053 174.900 0.084 0.000 0.982 62 G CA -0.128 45.008 45.100 0.061 0.000 0.641 62 G HN 0.350 8.682 8.290 0.071 0.000 0.527 63 Y N 2.884 123.184 120.300 -0.000 0.000 2.402 63 Y HA -0.143 4.407 4.550 -0.000 0.000 0.333 63 Y C -1.465 174.435 175.900 -0.000 0.000 1.076 63 Y CA 0.145 58.245 58.100 -0.000 0.000 1.299 63 Y CB 0.284 38.744 38.460 -0.000 0.000 1.197 63 Y HN -0.715 7.644 8.280 0.221 0.054 0.517 64 A N 7.122 129.600 122.820 -0.569 0.000 2.422 64 A HA 0.368 nan 4.320 nan 0.000 0.302 64 A C -2.108 175.055 177.584 -0.702 0.000 1.041 64 A CA -0.263 51.484 52.037 -0.482 0.000 0.708 64 A CB 1.721 20.590 19.000 -0.219 0.000 1.257 64 A HN 0.325 8.134 8.150 -0.568 0.000 0.414 65 A N 0.000 122.496 122.820 -0.540 0.000 2.254 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A CA 0.000 51.826 52.037 -0.352 0.000 0.836 65 A CB 0.000 18.853 19.000 -0.246 0.000 0.831 65 A HN 0.000 7.940 8.150 -0.351 0.000 0.486