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 1th7_1_G DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 1 G C 0.000 174.967 174.900 0.112 0.000 0.000 1 G CA 0.000 45.154 45.100 0.090 0.000 0.000 2 A N 2.848 125.744 122.820 0.127 0.000 2.483 2 A HA 0.583 4.903 4.320 0.001 0.000 0.238 2 A C 1.010 178.591 177.584 -0.005 0.000 1.070 2 A CA 0.106 52.153 52.037 0.016 0.000 0.770 2 A CB 0.035 18.978 19.000 -0.096 0.000 1.008 2 A HN 0.790 nan 8.150 nan 0.000 0.497 3 M N 2.810 122.385 119.600 -0.042 0.000 2.252 3 M HA -0.023 4.458 4.480 0.001 0.000 0.348 3 M C 0.849 177.152 176.300 0.004 0.000 1.334 3 M CA 0.078 55.361 55.300 -0.027 0.000 1.071 3 M CB -0.055 32.503 32.600 -0.069 0.000 1.763 3 M HN 0.798 nan 8.290 nan 0.000 0.452 4 N N 2.257 120.977 118.700 0.033 0.000 2.454 4 N HA -0.079 4.662 4.740 0.001 0.000 0.260 4 N C 0.361 175.948 175.510 0.127 0.000 1.218 4 N CA 0.300 53.400 53.050 0.083 0.000 0.904 4 N CB 0.444 38.974 38.487 0.071 0.000 1.065 4 N HN 0.616 nan 8.380 nan 0.000 0.462 5 F N 3.990 123.950 119.950 0.017 0.000 2.236 5 F HA -0.121 4.406 4.527 0.000 0.000 0.302 5 F C 1.466 177.305 175.800 0.064 0.000 1.073 5 F CA 1.345 59.372 58.000 0.045 0.000 1.336 5 F CB 0.293 39.311 39.000 0.030 0.000 1.040 5 F HN 0.584 nan 8.300 nan 0.000 0.507 6 L N -0.294 121.052 121.223 0.204 0.000 2.667 6 L HA 0.306 4.646 4.340 0.001 0.000 0.232 6 L C 1.045 177.945 176.870 0.050 0.000 1.138 6 L CA 0.021 54.928 54.840 0.111 0.000 0.921 6 L CB -0.365 41.784 42.059 0.151 0.000 1.180 6 L HN 0.047 nan 8.230 nan 0.000 0.487 7 A N 0.319 123.166 122.820 0.045 0.000 3.056 7 A HA 0.157 4.478 4.320 0.001 0.000 0.274 7 A C 1.229 178.828 177.584 0.025 0.000 1.661 7 A CA -0.279 51.776 52.037 0.029 0.000 1.363 7 A CB -0.346 18.669 19.000 0.025 0.000 1.139 7 A HN 0.391 nan 8.150 nan 0.000 0.598 8 E N 0.321 120.527 120.200 0.009 0.000 2.086 8 E HA -0.205 4.145 4.350 0.001 0.000 0.200 8 E C 1.564 178.167 176.600 0.006 0.000 1.012 8 E CA 2.102 58.498 56.400 -0.007 0.000 0.812 8 E CB -0.202 29.480 29.700 -0.030 0.000 0.743 8 E HN 0.681 nan 8.360 nan 0.000 0.453 9 T N 0.715 115.269 114.554 0.001 0.000 2.746 9 T HA -0.155 4.196 4.350 0.001 0.000 0.267 9 T C 1.993 176.691 174.700 -0.003 0.000 1.039 9 T CA 1.236 63.333 62.100 -0.005 0.000 1.142 9 T CB -0.246 68.617 68.868 -0.008 0.000 0.866 9 T HN 0.296 nan 8.240 nan 0.000 0.444 10 A N 1.180 124.000 122.820 0.000 0.000 1.933 10 A HA -0.180 4.140 4.320 0.001 0.000 0.218 10 A C 2.183 179.756 177.584 -0.018 0.000 1.175 10 A CA 1.627 53.651 52.037 -0.022 0.000 0.628 10 A CB -0.828 18.155 19.000 -0.028 0.000 0.814 10 A HN 0.515 nan 8.150 nan 0.000 0.444 11 H N 0.186 119.203 119.070 -0.088 0.000 2.389 11 H HA -0.063 4.494 4.556 0.001 0.000 0.299 11 H C 1.981 177.245 175.328 -0.108 0.000 1.081 11 H CA 1.877 57.868 56.048 -0.095 0.000 1.345 11 H CB -0.175 29.544 29.762 -0.072 0.000 1.393 11 H HN 0.581 nan 8.280 nan 0.000 0.520 12 K N 0.046 120.484 120.400 0.064 0.000 2.063 12 K HA -0.093 4.227 4.320 0.001 0.000 0.208 12 K C 2.179 178.763 176.600 -0.026 0.000 1.048 12 K CA 1.456 57.737 56.287 -0.009 0.000 0.928 12 K CB -0.044 32.439 32.500 -0.028 0.000 0.713 12 K HN 0.076 nan 8.250 nan 0.000 0.442 13 V N 1.782 121.670 119.914 -0.044 0.000 2.332 13 V HA -0.268 3.853 4.120 0.001 0.000 0.248 13 V C 2.322 178.342 176.094 -0.124 0.000 1.055 13 V CA 1.692 63.950 62.300 -0.070 0.000 1.038 13 V CB -0.362 31.419 31.823 -0.070 0.000 0.651 13 V HN 0.342 nan 8.190 nan 0.000 0.450 14 L N -0.195 120.894 121.223 -0.223 0.000 2.109 14 L HA -0.086 4.254 4.340 0.001 0.000 0.207 14 L C 2.733 179.390 176.870 -0.355 0.000 1.086 14 L CA 1.373 55.928 54.840 -0.475 0.000 0.760 14 L CB -0.802 40.653 42.059 -1.007 0.000 0.910 14 L HN 0.358 nan 8.230 nan 0.000 0.437 15 A N 0.099 122.858 122.820 -0.102 0.000 1.902 15 A HA -0.210 4.111 4.320 0.001 0.000 0.217 15 A C 2.104 179.721 177.584 0.055 0.000 1.181 15 A CA 1.569 53.677 52.037 0.119 0.000 0.623 15 A CB -0.392 18.681 19.000 0.122 0.000 0.818 15 A HN 0.449 nan 8.150 nan 0.000 0.443 16 E N -0.142 120.058 120.200 -0.000 0.000 2.347 16 E HA -0.030 4.320 4.350 0.001 0.000 0.196 16 E C 1.695 178.293 176.600 -0.003 0.000 1.008 16 E CA 0.838 57.237 56.400 -0.002 0.000 0.852 16 E CB -0.006 29.684 29.700 -0.015 0.000 0.783 16 E HN 0.547 nan 8.360 nan 0.000 0.505 17 S N 0.672 116.360 115.700 -0.020 0.000 2.528 17 S HA 0.030 4.501 4.470 0.001 0.000 0.219 17 S C 0.553 175.166 174.600 0.022 0.000 0.985 17 S CA -0.299 57.892 58.200 -0.015 0.000 0.914 17 S CB 0.096 63.266 63.200 -0.051 0.000 0.776 17 S HN 0.108 nan 8.310 nan 0.000 0.526 18 L N 3.306 124.566 121.223 0.061 0.000 2.540 18 L HA 0.104 4.444 4.340 0.001 0.000 0.276 18 L C 0.362 177.271 176.870 0.064 0.000 1.212 18 L CA 0.830 55.734 54.840 0.108 0.000 0.893 18 L CB -0.775 41.388 42.059 0.173 0.000 1.138 18 L HN 0.351 nan 8.230 nan 0.000 0.491 19 N N 1.570 120.303 118.700 0.056 0.000 2.782 19 N HA -0.239 4.502 4.740 0.001 0.000 0.251 19 N C -0.786 174.739 175.510 0.025 0.000 1.101 19 N CA 0.613 53.685 53.050 0.036 0.000 0.764 19 N CB -0.927 37.579 38.487 0.032 0.000 1.122 19 N HN 0.680 nan 8.380 nan 0.000 0.561 20 N N 0.184 118.899 118.700 0.024 0.000 2.509 20 N HA 0.460 5.200 4.740 0.001 0.000 0.280 20 N C -0.557 174.961 175.510 0.013 0.000 1.306 20 N CA -0.599 52.459 53.050 0.015 0.000 0.782 20 N CB 1.289 39.782 38.487 0.010 0.000 1.493 20 N HN -0.030 nan 8.380 nan 0.000 0.498 21 L N 1.233 122.461 121.223 0.008 0.000 2.416 21 L HA 0.344 4.685 4.340 0.001 0.000 0.272 21 L C 0.233 177.105 176.870 0.002 0.000 1.161 21 L CA -0.353 54.490 54.840 0.006 0.000 0.845 21 L CB 0.571 42.633 42.059 0.004 0.000 1.119 21 L HN 0.304 nan 8.230 nan 0.000 0.464 22 V N 1.863 121.779 119.914 0.003 0.000 3.078 22 V HA 0.627 4.747 4.120 0.001 0.000 0.311 22 V C -1.108 174.986 176.094 -0.000 0.000 1.138 22 V CA -1.025 61.274 62.300 -0.002 0.000 1.007 22 V CB 2.207 34.027 31.823 -0.004 0.000 1.045 22 V HN 0.526 nan 8.190 nan 0.000 0.432 23 L N 3.196 124.417 121.223 -0.003 0.000 2.313 23 L HA 0.856 5.197 4.340 0.001 0.000 0.283 23 L C -0.731 176.138 176.870 -0.003 0.000 1.013 23 L CA -0.223 54.616 54.840 -0.002 0.000 0.816 23 L CB 1.687 43.745 42.059 -0.003 0.000 1.236 23 L HN 0.687 nan 8.230 nan 0.000 0.419 24 V N 5.000 124.915 119.914 0.001 0.000 2.448 24 V HA 0.463 4.584 4.120 0.001 0.000 0.295 24 V C -0.200 175.895 176.094 0.002 0.000 1.025 24 V CA -0.833 61.467 62.300 0.001 0.000 0.859 24 V CB 1.556 33.382 31.823 0.006 0.000 0.988 24 V HN 0.722 nan 8.190 nan 0.000 0.431 25 K N 4.946 125.347 120.400 0.001 0.000 2.211 25 K HA 0.713 5.033 4.320 0.001 0.000 0.275 25 K C -1.132 175.470 176.600 0.003 0.000 1.024 25 K CA -0.434 55.853 56.287 0.001 0.000 0.887 25 K CB 0.875 33.374 32.500 -0.000 0.000 1.084 25 K HN 0.599 nan 8.250 nan 0.000 0.463 26 L N 2.913 124.138 121.223 0.004 0.000 2.304 26 L HA 0.489 4.830 4.340 0.001 0.000 0.268 26 L C 0.141 177.013 176.870 0.003 0.000 1.010 26 L CA -1.258 53.584 54.840 0.005 0.000 0.813 26 L CB 1.566 43.628 42.059 0.006 0.000 1.315 26 L HN 0.548 nan 8.230 nan 0.000 0.445 27 K N 0.014 120.416 120.400 0.004 0.000 2.149 27 K HA 0.325 4.645 4.320 0.001 0.000 0.245 27 K C 0.736 177.337 176.600 0.002 0.000 1.024 27 K CA 0.509 56.797 56.287 0.003 0.000 0.899 27 K CB 0.202 32.703 32.500 0.002 0.000 1.038 27 K HN 0.862 nan 8.250 nan 0.000 0.496 28 G N 1.444 110.245 108.800 0.002 0.000 2.176 28 G HA2 -0.299 3.661 3.960 0.001 0.000 0.252 28 G HA3 -0.299 3.661 3.960 0.001 0.000 0.252 28 G C -0.274 174.627 174.900 0.001 0.000 1.024 28 G CA 0.130 45.231 45.100 0.001 0.000 0.755 28 G HN 0.783 nan 8.290 nan 0.000 0.507 29 N N -0.883 117.818 118.700 0.001 0.000 2.688 29 N HA -0.174 4.566 4.740 0.001 0.000 0.258 29 N C 0.042 175.553 175.510 0.002 0.000 1.016 29 N CA 2.094 55.145 53.050 0.001 0.000 0.747 29 N CB -0.408 38.079 38.487 0.001 0.000 0.895 29 N HN 0.971 nan 8.380 nan 0.000 0.543 30 K N 0.960 121.361 120.400 0.002 0.000 2.397 30 K HA 0.359 4.680 4.320 0.001 0.000 0.253 30 K C -0.909 175.692 176.600 0.003 0.000 0.932 30 K CA -0.429 55.859 56.287 0.002 0.000 0.795 30 K CB 1.574 34.076 32.500 0.003 0.000 1.159 30 K HN 0.063 nan 8.250 nan 0.000 0.424 31 E N 2.725 122.927 120.200 0.003 0.000 2.210 31 E HA 0.307 4.658 4.350 0.001 0.000 0.266 31 E C -1.097 175.505 176.600 0.003 0.000 0.883 31 E CA -1.029 55.373 56.400 0.003 0.000 0.761 31 E CB 2.295 31.996 29.700 0.001 0.000 1.156 31 E HN 0.426 nan 8.360 nan 0.000 0.412 32 V N 0.474 120.391 119.914 0.004 0.000 2.823 32 V HA 0.695 4.816 4.120 0.001 0.000 0.312 32 V C -0.547 175.550 176.094 0.005 0.000 1.072 32 V CA -1.001 61.303 62.300 0.005 0.000 0.937 32 V CB 2.019 33.846 31.823 0.007 0.000 1.013 32 V HN 0.653 nan 8.190 nan 0.000 0.430 33 R N 1.613 122.117 120.500 0.005 0.000 2.670 33 R HA 0.862 5.202 4.340 0.001 0.000 0.289 33 R C -0.175 176.129 176.300 0.007 0.000 0.965 33 R CA 0.249 56.352 56.100 0.005 0.000 0.899 33 R CB 2.117 32.419 30.300 0.004 0.000 1.173 33 R HN 1.462 nan 8.270 nan 0.000 0.456 34 G N 2.270 111.076 108.800 0.009 0.000 2.349 34 G HA2 0.199 4.159 3.960 0.001 0.000 0.294 34 G HA3 0.199 4.159 3.960 0.001 0.000 0.294 34 G C -1.474 173.434 174.900 0.014 0.000 1.380 34 G CA -0.897 44.209 45.100 0.011 0.000 0.811 34 G HN 0.322 nan 8.290 nan 0.000 0.519 35 M N 0.989 120.598 119.600 0.016 0.000 2.146 35 M HA 0.300 4.780 4.480 0.001 0.000 0.352 35 M C -0.008 176.309 176.300 0.029 0.000 1.343 35 M CA -0.690 54.622 55.300 0.020 0.000 1.115 35 M CB 0.713 33.324 32.600 0.018 0.000 1.657 35 M HN 0.468 nan 8.290 nan 0.000 0.471 36 L N 6.056 127.300 121.223 0.036 0.000 2.418 36 L HA 0.107 4.448 4.340 0.001 0.000 0.274 36 L C 0.982 177.893 176.870 0.068 0.000 1.135 36 L CA 0.840 55.714 54.840 0.057 0.000 0.870 36 L CB 0.150 42.248 42.059 0.064 0.000 1.154 36 L HN 0.552 nan 8.230 nan 0.000 0.462 37 R N 2.214 122.754 120.500 0.066 0.000 2.419 37 R HA 0.348 4.689 4.340 0.001 0.000 0.235 37 R C -0.117 176.212 176.300 0.048 0.000 0.899 37 R CA 0.177 56.308 56.100 0.052 0.000 1.048 37 R CB 0.226 30.544 30.300 0.030 0.000 1.182 37 R HN 0.647 nan 8.270 nan 0.000 0.544 38 S N -0.192 115.550 115.700 0.072 0.000 2.558 38 S HA 0.571 5.042 4.470 0.001 0.000 0.277 38 S C -2.004 172.656 174.600 0.099 0.000 1.143 38 S CA -0.739 57.472 58.200 0.018 0.000 0.865 38 S CB 1.008 64.195 63.200 -0.022 0.000 1.102 38 S HN 0.200 nan 8.310 nan 0.000 0.454 39 Y N 0.925 121.224 120.300 -0.001 0.000 2.624 39 Y HA 0.792 5.343 4.550 0.001 0.000 0.334 39 Y C -1.234 174.648 175.900 -0.029 0.000 1.155 39 Y CA -0.925 57.167 58.100 -0.014 0.000 1.046 39 Y CB 0.594 39.040 38.460 -0.024 0.000 1.316 39 Y HN 0.701 nan 8.280 nan 0.000 0.457 40 D N -0.122 120.337 120.400 0.098 0.000 2.732 40 D HA 0.150 4.790 4.640 0.001 0.000 0.292 40 D C 0.732 177.053 176.300 0.034 0.000 1.135 40 D CA -0.559 53.439 54.000 -0.004 0.000 1.071 40 D CB 0.515 41.297 40.800 -0.030 0.000 1.457 40 D HN 0.632 nan 8.370 nan 0.000 0.547 41 Q N -0.374 119.360 119.800 -0.110 0.000 2.364 41 Q HA -0.185 4.155 4.340 0.001 0.000 0.209 41 Q C 0.154 176.025 176.000 -0.215 0.000 0.977 41 Q CA 1.466 57.150 55.803 -0.197 0.000 0.885 41 Q CB -0.512 28.055 28.738 -0.286 0.000 0.941 41 Q HN 0.578 nan 8.270 nan 0.000 0.464 42 H N 0.248 119.335 119.070 0.027 0.000 2.529 42 H HA 0.328 4.884 4.556 0.000 0.000 0.277 42 H C 0.445 175.787 175.328 0.024 0.000 1.004 42 H CA 0.386 56.446 56.048 0.021 0.000 1.167 42 H CB 0.259 30.031 29.762 0.017 0.000 1.445 42 H HN 0.251 nan 8.280 nan 0.000 0.554 43 M N 0.211 119.881 119.600 0.117 0.000 2.818 43 M HA -0.206 4.275 4.480 0.001 0.000 0.204 43 M C -0.688 175.670 176.300 0.097 0.000 0.552 43 M CA 0.257 55.613 55.300 0.093 0.000 0.687 43 M CB -1.341 31.292 32.600 0.056 0.000 2.512 43 M HN 0.169 nan 8.290 nan 0.000 0.563 44 N N 1.845 120.612 118.700 0.112 0.000 2.497 44 N HA 0.611 5.352 4.740 0.001 0.000 0.271 44 N C -0.402 175.158 175.510 0.083 0.000 1.142 44 N CA 0.366 53.466 53.050 0.084 0.000 0.965 44 N CB 0.877 39.412 38.487 0.080 0.000 1.077 44 N HN 0.383 nan 8.380 nan 0.000 0.462 45 L N 0.696 121.960 121.223 0.068 0.000 2.283 45 L HA 0.687 5.027 4.340 0.001 0.000 0.259 45 L C -0.398 176.502 176.870 0.050 0.000 1.027 45 L CA -1.155 53.730 54.840 0.075 0.000 0.828 45 L CB 1.880 43.982 42.059 0.072 0.000 1.380 45 L HN 0.021 nan 8.230 nan 0.000 0.425 46 V N 2.276 122.221 119.914 0.052 0.000 2.577 46 V HA 0.505 4.626 4.120 0.001 0.000 0.303 46 V C -0.509 175.608 176.094 0.039 0.000 1.042 46 V CA -0.344 61.977 62.300 0.035 0.000 0.872 46 V CB 2.145 33.983 31.823 0.025 0.000 0.998 46 V HN 0.453 nan 8.190 nan 0.000 0.423 47 L N 3.996 125.236 121.223 0.029 0.000 2.362 47 L HA 0.775 5.115 4.340 0.001 0.000 0.271 47 L C 0.092 176.974 176.870 0.020 0.000 1.002 47 L CA -0.404 54.452 54.840 0.026 0.000 0.818 47 L CB 2.487 44.560 42.059 0.023 0.000 1.298 47 L HN 0.770 nan 8.230 nan 0.000 0.420 48 S N -1.186 114.525 115.700 0.019 0.000 2.621 48 S HA 0.467 4.938 4.470 0.001 0.000 0.302 48 S C -0.378 174.229 174.600 0.012 0.000 1.093 48 S CA -0.632 57.576 58.200 0.014 0.000 1.017 48 S CB 1.796 65.004 63.200 0.014 0.000 1.077 48 S HN 0.735 nan 8.310 nan 0.000 0.517 49 D N 0.625 121.031 120.400 0.010 0.000 2.737 49 D HA -0.151 4.490 4.640 0.001 0.000 0.233 49 D C 0.279 176.584 176.300 0.008 0.000 1.155 49 D CA 1.400 55.405 54.000 0.008 0.000 0.667 49 D CB -1.741 39.064 40.800 0.008 0.000 1.060 49 D HN 0.799 nan 8.370 nan 0.000 0.427 50 S N -0.200 115.505 115.700 0.009 0.000 2.645 50 S HA 0.616 5.087 4.470 0.001 0.000 0.266 50 S C 0.136 174.740 174.600 0.007 0.000 1.258 50 S CA -0.644 57.561 58.200 0.008 0.000 0.990 50 S CB 2.166 65.372 63.200 0.010 0.000 0.967 50 S HN 0.350 nan 8.310 nan 0.000 0.556 51 E N -0.561 119.642 120.200 0.006 0.000 2.372 51 E HA 0.396 4.747 4.350 0.001 0.000 0.279 51 E C -1.520 175.083 176.600 0.005 0.000 0.946 51 E CA -0.910 55.493 56.400 0.005 0.000 0.769 51 E CB 1.281 30.983 29.700 0.004 0.000 1.230 51 E HN 0.738 nan 8.360 nan 0.000 0.442 52 E N 3.075 123.277 120.200 0.004 0.000 2.174 52 E HA 0.217 4.567 4.350 0.001 0.000 0.282 52 E C -0.326 176.275 176.600 0.003 0.000 0.992 52 E CA -0.827 55.575 56.400 0.004 0.000 0.803 52 E CB 0.766 30.468 29.700 0.004 0.000 1.090 52 E HN 0.378 nan 8.360 nan 0.000 0.396 53 I N 4.051 124.623 120.570 0.003 0.000 2.533 53 I HA 0.044 4.215 4.170 0.001 0.000 0.284 53 I C 0.535 176.653 176.117 0.002 0.000 1.109 53 I CA 0.114 61.415 61.300 0.002 0.000 1.412 53 I CB 0.530 38.531 38.000 0.002 0.000 1.396 53 I HN 0.677 nan 8.210 nan 0.000 0.543 54 Q N 3.155 122.956 119.800 0.001 0.000 2.212 54 Q HA 0.224 4.565 4.340 0.001 0.000 0.238 54 Q C 1.331 177.332 176.000 0.001 0.000 0.955 54 Q CA -0.139 55.664 55.803 0.001 0.000 0.906 54 Q CB 1.233 29.971 28.738 0.001 0.000 1.215 54 Q HN 0.714 nan 8.270 nan 0.000 0.478 55 S N -0.084 115.616 115.700 0.001 0.000 2.440 55 S HA -0.173 4.298 4.470 0.001 0.000 0.238 55 S C 0.748 175.348 174.600 0.001 0.000 1.010 55 S CA 1.535 59.736 58.200 0.001 0.000 0.972 55 S CB -0.198 63.002 63.200 0.001 0.000 0.774 55 S HN 0.773 nan 8.310 nan 0.000 0.501 56 D N -0.094 120.307 120.400 0.001 0.000 2.340 56 D HA 0.231 4.872 4.640 0.001 0.000 0.217 56 D C 1.408 177.708 176.300 0.001 0.000 1.081 56 D CA 0.560 54.560 54.000 0.001 0.000 0.842 56 D CB -0.299 40.502 40.800 0.001 0.000 0.934 56 D HN 0.568 nan 8.370 nan 0.000 0.511 57 G N 1.056 109.857 108.800 0.001 0.000 2.225 57 G HA2 -0.339 3.621 3.960 0.001 0.000 0.254 57 G HA3 -0.339 3.621 3.960 0.001 0.000 0.254 57 G C 0.526 175.426 174.900 0.001 0.000 0.988 57 G CA 0.528 45.628 45.100 0.001 0.000 0.625 57 G HN 0.759 nan 8.290 nan 0.000 0.527 58 S N -0.082 115.618 115.700 0.001 0.000 2.600 58 S HA 0.626 5.097 4.470 0.001 0.000 0.265 58 S C 0.493 175.094 174.600 0.001 0.000 1.325 58 S CA 0.418 58.618 58.200 0.001 0.000 1.002 58 S CB 1.937 65.138 63.200 0.001 0.000 0.921 58 S HN 1.770 nan 8.310 nan 0.000 0.554 59 G N 0.058 108.859 108.800 0.002 0.000 2.513 59 G HA2 0.523 4.484 3.960 0.001 0.000 0.317 59 G HA3 0.523 4.484 3.960 0.001 0.000 0.317 59 G C -1.264 173.637 174.900 0.002 0.000 1.277 59 G CA -0.990 44.111 45.100 0.002 0.000 0.955 59 G HN 0.813 nan 8.290 nan 0.000 0.484 60 K N 2.190 122.591 120.400 0.003 0.000 2.240 60 K HA 0.312 4.632 4.320 0.001 0.000 0.271 60 K C 0.233 176.835 176.600 0.003 0.000 1.018 60 K CA -0.636 55.652 56.287 0.003 0.000 0.874 60 K CB 0.682 33.183 32.500 0.002 0.000 1.098 60 K HN 0.346 nan 8.250 nan 0.000 0.458 61 K N 4.074 124.476 120.400 0.003 0.000 2.484 61 K HA -0.020 4.301 4.320 0.001 0.000 0.280 61 K C 0.413 177.016 176.600 0.004 0.000 1.013 61 K CA 0.334 56.623 56.287 0.004 0.000 1.029 61 K CB 0.535 33.037 32.500 0.003 0.000 0.902 61 K HN 0.623 nan 8.250 nan 0.000 0.481 62 L N 1.646 122.872 121.223 0.005 0.000 2.840 62 L HA 0.133 4.474 4.340 0.001 0.000 0.249 62 L C 1.148 178.022 176.870 0.006 0.000 1.119 62 L CA 0.297 55.140 54.840 0.005 0.000 0.930 62 L CB 0.353 42.416 42.059 0.006 0.000 1.295 62 L HN 1.126 nan 8.230 nan 0.000 0.534 63 G N 0.807 109.610 108.800 0.006 0.000 2.514 63 G HA2 -0.283 3.677 3.960 0.001 0.000 0.265 63 G HA3 -0.283 3.677 3.960 0.001 0.000 0.265 63 G C 0.015 174.920 174.900 0.008 0.000 1.150 63 G CA 0.003 45.107 45.100 0.006 0.000 0.959 63 G HN 0.077 nan 8.290 nan 0.000 0.556 64 T N 1.955 116.513 114.554 0.008 0.000 2.817 64 T HA 0.568 4.919 4.350 0.001 0.000 0.293 64 T C 0.474 175.180 174.700 0.010 0.000 0.964 64 T CA 0.753 62.859 62.100 0.009 0.000 1.085 64 T CB 0.493 69.366 68.868 0.009 0.000 0.921 64 T HN 1.111 nan 8.240 nan 0.000 0.502 65 I N -0.379 120.198 120.570 0.012 0.000 2.730 65 I HA 0.795 4.965 4.170 0.001 0.000 0.298 65 I C -1.113 175.013 176.117 0.015 0.000 1.089 65 I CA -1.433 59.875 61.300 0.012 0.000 1.041 65 I CB 2.104 40.111 38.000 0.012 0.000 1.235 65 I HN 0.193 nan 8.210 nan 0.000 0.423 66 V N 6.029 125.951 119.914 0.014 0.000 2.357 66 V HA 0.476 4.597 4.120 0.001 0.000 0.284 66 V C 0.066 176.170 176.094 0.017 0.000 1.018 66 V CA -0.315 61.995 62.300 0.016 0.000 0.841 66 V CB 1.395 33.226 31.823 0.013 0.000 0.991 66 V HN 0.525 nan 8.190 nan 0.000 0.437 67 I N 5.075 125.659 120.570 0.022 0.000 2.359 67 I HA 0.483 4.653 4.170 0.001 0.000 0.294 67 I C 0.472 176.604 176.117 0.025 0.000 0.987 67 I CA -0.715 60.598 61.300 0.022 0.000 1.225 67 I CB 1.277 39.292 38.000 0.024 0.000 1.366 67 I HN 0.376 nan 8.210 nan 0.000 0.466 68 R N 4.066 124.577 120.500 0.019 0.000 2.296 68 R HA 0.124 4.464 4.340 0.001 0.000 0.323 68 R C 1.173 177.487 176.300 0.023 0.000 1.067 68 R CA 0.006 56.116 56.100 0.017 0.000 0.946 68 R CB 1.078 31.382 30.300 0.006 0.000 0.991 68 R HN 0.959 nan 8.270 nan 0.000 0.448 69 G N 2.454 111.277 108.800 0.038 0.000 2.450 69 G HA2 -0.324 3.636 3.960 0.001 0.000 0.220 69 G HA3 -0.324 3.636 3.960 0.001 0.000 0.220 69 G C 1.057 175.977 174.900 0.033 0.000 1.130 69 G CA 0.748 45.878 45.100 0.050 0.000 0.760 69 G HN 0.608 nan 8.290 nan 0.000 0.557 70 D N 0.577 120.986 120.400 0.014 0.000 2.265 70 D HA -0.082 4.559 4.640 0.001 0.000 0.208 70 D C 1.801 178.104 176.300 0.006 0.000 0.977 70 D CA 0.864 54.866 54.000 0.003 0.000 0.871 70 D CB -0.069 40.722 40.800 -0.016 0.000 0.925 70 D HN 0.279 nan 8.370 nan 0.000 0.485 71 N N -0.434 118.271 118.700 0.008 0.000 2.230 71 N HA 0.039 4.779 4.740 0.001 0.000 0.202 71 N C -0.578 174.937 175.510 0.010 0.000 1.119 71 N CA -0.034 53.021 53.050 0.007 0.000 0.851 71 N CB 1.376 39.866 38.487 0.005 0.000 0.990 71 N HN 0.053 nan 8.380 nan 0.000 0.497 72 V N 1.766 121.688 119.914 0.014 0.000 2.498 72 V HA 0.218 4.338 4.120 0.001 0.000 0.279 72 V C 1.511 177.610 176.094 0.009 0.000 1.048 72 V CA -0.108 62.200 62.300 0.013 0.000 0.967 72 V CB 1.575 33.409 31.823 0.018 0.000 0.988 72 V HN 0.043 nan 8.190 nan 0.000 0.473 73 I N 4.192 124.766 120.570 0.005 0.000 2.899 73 I HA 0.235 4.405 4.170 0.001 0.000 0.257 73 I C 0.053 176.170 176.117 -0.000 0.000 1.115 73 I CA 0.709 62.011 61.300 0.003 0.000 1.451 73 I CB 0.338 38.339 38.000 0.002 0.000 1.251 73 I HN 0.359 nan 8.210 nan 0.000 0.456 74 L N 0.922 122.144 121.223 -0.002 0.000 2.409 74 L HA 0.560 4.901 4.340 0.001 0.000 0.262 74 L C -1.113 175.751 176.870 -0.010 0.000 0.992 74 L CA -0.564 54.272 54.840 -0.007 0.000 0.817 74 L CB 2.951 45.006 42.059 -0.007 0.000 1.350 74 L HN -0.059 nan 8.230 nan 0.000 0.411 75 I N 1.209 121.768 120.570 -0.018 0.000 2.466 75 I HA 0.392 4.562 4.170 0.001 0.000 0.289 75 I C -0.569 175.532 176.117 -0.027 0.000 1.026 75 I CA -0.271 61.015 61.300 -0.023 0.000 1.078 75 I CB 2.155 40.133 38.000 -0.037 0.000 1.249 75 I HN 0.493 nan 8.210 nan 0.000 0.429 76 S N 7.514 123.201 115.700 -0.021 0.000 2.647 76 S HA 0.577 5.048 4.470 0.001 0.000 0.300 76 S C -2.702 171.886 174.600 -0.019 0.000 1.129 76 S CA -1.452 56.736 58.200 -0.021 0.000 1.029 76 S CB 1.511 64.703 63.200 -0.014 0.000 1.007 76 S HN 0.196 nan 8.310 nan 0.000 0.484 77 P HA 0.263 nan 4.420 nan 0.000 0.271 77 P C -0.677 176.615 177.300 -0.013 0.000 1.216 77 P CA -0.196 62.892 63.100 -0.020 0.000 0.771 77 P CB 0.491 32.176 31.700 -0.025 0.000 0.864 78 L N 0.000 121.218 121.223 -0.009 0.000 2.949 78 L HA 0.000 4.341 4.340 0.001 0.000 0.249 78 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 78 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502