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_M 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 0.002 0.000 0.000 1 G C 0.000 174.958 174.900 0.096 0.000 0.000 1 G CA 0.000 45.150 45.100 0.084 0.000 0.000 2 A N 2.080 124.958 122.820 0.097 0.000 2.483 2 A HA 0.554 4.875 4.320 0.002 0.000 0.238 2 A C 0.999 178.568 177.584 -0.026 0.000 1.070 2 A CA 0.178 52.199 52.037 -0.027 0.000 0.770 2 A CB -0.023 18.898 19.000 -0.130 0.000 1.008 2 A HN 0.776 nan 8.150 nan 0.000 0.497 3 M N 2.795 122.360 119.600 -0.058 0.000 2.252 3 M HA -0.021 4.460 4.480 0.002 0.000 0.348 3 M C 0.860 177.158 176.300 -0.003 0.000 1.334 3 M CA 0.066 55.346 55.300 -0.033 0.000 1.071 3 M CB -0.043 32.518 32.600 -0.065 0.000 1.763 3 M HN 0.803 nan 8.290 nan 0.000 0.452 4 N N 2.242 120.957 118.700 0.026 0.000 2.454 4 N HA -0.087 4.654 4.740 0.002 0.000 0.260 4 N C 0.417 175.998 175.510 0.118 0.000 1.218 4 N CA 0.283 53.377 53.050 0.073 0.000 0.904 4 N CB 0.436 38.960 38.487 0.061 0.000 1.065 4 N HN 0.594 nan 8.380 nan 0.000 0.462 5 F N 4.112 124.063 119.950 0.002 0.000 2.147 5 F HA -0.152 4.375 4.527 0.001 0.000 0.301 5 F C 1.572 177.403 175.800 0.051 0.000 1.084 5 F CA 1.470 59.486 58.000 0.027 0.000 1.268 5 F CB 0.199 39.211 39.000 0.019 0.000 1.009 5 F HN 0.603 nan 8.300 nan 0.000 0.486 6 L N -0.383 120.902 121.223 0.104 0.000 2.607 6 L HA 0.265 4.606 4.340 0.002 0.000 0.228 6 L C 1.151 178.020 176.870 -0.002 0.000 1.123 6 L CA 0.164 55.011 54.840 0.011 0.000 0.890 6 L CB -0.598 41.510 42.059 0.081 0.000 1.103 6 L HN 0.073 nan 8.230 nan 0.000 0.468 7 A N 1.014 123.840 122.820 0.011 0.000 3.091 7 A HA 0.124 4.445 4.320 0.002 0.000 0.264 7 A C 1.558 179.148 177.584 0.010 0.000 1.673 7 A CA -0.394 51.648 52.037 0.009 0.000 1.362 7 A CB -0.510 18.498 19.000 0.013 0.000 1.137 7 A HN 0.553 nan 8.150 nan 0.000 0.617 8 E N 0.165 120.359 120.200 -0.011 0.000 2.130 8 E HA -0.228 4.123 4.350 0.002 0.000 0.196 8 E C 1.233 177.834 176.600 0.002 0.000 0.998 8 E CA 1.881 58.272 56.400 -0.016 0.000 0.806 8 E CB -0.730 28.939 29.700 -0.052 0.000 0.738 8 E HN 0.456 nan 8.360 nan 0.000 0.459 9 T N 0.929 115.481 114.554 -0.004 0.000 2.746 9 T HA -0.087 4.264 4.350 0.002 0.000 0.267 9 T C 2.034 176.732 174.700 -0.002 0.000 1.039 9 T CA 1.468 63.563 62.100 -0.008 0.000 1.142 9 T CB -0.271 68.591 68.868 -0.011 0.000 0.866 9 T HN 0.437 nan 8.240 nan 0.000 0.444 10 A N 1.112 123.934 122.820 0.004 0.000 1.898 10 A HA -0.158 4.163 4.320 0.002 0.000 0.216 10 A C 2.171 179.760 177.584 0.009 0.000 1.181 10 A CA 1.590 53.621 52.037 -0.011 0.000 0.620 10 A CB -0.840 18.149 19.000 -0.019 0.000 0.819 10 A HN 0.504 nan 8.150 nan 0.000 0.442 11 H N 0.308 119.337 119.070 -0.069 0.000 2.353 11 H HA -0.082 4.475 4.556 0.001 0.000 0.300 11 H C 1.969 177.250 175.328 -0.077 0.000 1.090 11 H CA 1.906 57.916 56.048 -0.062 0.000 1.327 11 H CB -0.199 29.539 29.762 -0.040 0.000 1.383 11 H HN 0.576 nan 8.280 nan 0.000 0.508 12 K N 0.020 120.456 120.400 0.060 0.000 2.063 12 K HA -0.100 4.221 4.320 0.002 0.000 0.208 12 K C 2.166 178.752 176.600 -0.024 0.000 1.048 12 K CA 1.517 57.794 56.287 -0.018 0.000 0.928 12 K CB -0.069 32.410 32.500 -0.034 0.000 0.713 12 K HN 0.095 nan 8.250 nan 0.000 0.442 13 V N 1.844 121.736 119.914 -0.037 0.000 2.287 13 V HA -0.273 3.848 4.120 0.002 0.000 0.248 13 V C 2.360 178.384 176.094 -0.116 0.000 1.053 13 V CA 1.729 63.990 62.300 -0.064 0.000 1.027 13 V CB -0.387 31.397 31.823 -0.065 0.000 0.646 13 V HN 0.337 nan 8.190 nan 0.000 0.447 14 L N -0.041 121.060 121.223 -0.205 0.000 2.056 14 L HA -0.137 4.204 4.340 0.002 0.000 0.207 14 L C 2.761 179.432 176.870 -0.332 0.000 1.078 14 L CA 1.543 56.101 54.840 -0.471 0.000 0.749 14 L CB -0.863 40.590 42.059 -1.009 0.000 0.901 14 L HN 0.363 nan 8.230 nan 0.000 0.433 15 A N 0.067 122.845 122.820 -0.069 0.000 1.908 15 A HA -0.222 4.099 4.320 0.002 0.000 0.218 15 A C 2.136 179.750 177.584 0.049 0.000 1.181 15 A CA 1.703 53.811 52.037 0.118 0.000 0.627 15 A CB -0.430 18.621 19.000 0.085 0.000 0.818 15 A HN 0.481 nan 8.150 nan 0.000 0.445 16 E N -0.128 120.070 120.200 -0.005 0.000 2.208 16 E HA -0.067 4.284 4.350 0.002 0.000 0.193 16 E C 1.958 178.555 176.600 -0.005 0.000 0.988 16 E CA 1.066 57.462 56.400 -0.006 0.000 0.828 16 E CB -0.088 29.600 29.700 -0.019 0.000 0.763 16 E HN 0.571 nan 8.360 nan 0.000 0.478 17 S N 0.806 116.490 115.700 -0.026 0.000 2.496 17 S HA -0.006 4.465 4.470 0.002 0.000 0.224 17 S C 0.666 175.278 174.600 0.020 0.000 0.996 17 S CA -0.205 57.983 58.200 -0.020 0.000 0.927 17 S CB -0.002 63.163 63.200 -0.059 0.000 0.774 17 S HN 0.103 nan 8.310 nan 0.000 0.524 18 L N 3.248 124.509 121.223 0.063 0.000 2.540 18 L HA 0.057 4.399 4.340 0.002 0.000 0.276 18 L C 0.304 177.216 176.870 0.070 0.000 1.212 18 L CA 0.761 55.671 54.840 0.118 0.000 0.893 18 L CB -0.823 41.351 42.059 0.192 0.000 1.138 18 L HN 0.350 nan 8.230 nan 0.000 0.491 19 N N 1.594 120.332 118.700 0.063 0.000 2.776 19 N HA -0.242 4.499 4.740 0.002 0.000 0.250 19 N C -0.853 174.675 175.510 0.029 0.000 1.112 19 N CA 0.639 53.714 53.050 0.041 0.000 0.733 19 N CB -0.983 37.525 38.487 0.036 0.000 1.097 19 N HN 0.669 nan 8.380 nan 0.000 0.558 20 N N 0.073 118.790 118.700 0.027 0.000 2.455 20 N HA 0.459 5.200 4.740 0.002 0.000 0.278 20 N C -0.532 174.986 175.510 0.014 0.000 1.291 20 N CA -0.619 52.441 53.050 0.016 0.000 0.780 20 N CB 1.257 39.750 38.487 0.011 0.000 1.520 20 N HN -0.026 nan 8.380 nan 0.000 0.486 21 L N 1.128 122.357 121.223 0.009 0.000 2.416 21 L HA 0.344 4.686 4.340 0.002 0.000 0.272 21 L C 0.377 177.249 176.870 0.003 0.000 1.161 21 L CA -0.252 54.592 54.840 0.007 0.000 0.845 21 L CB 0.430 42.492 42.059 0.005 0.000 1.119 21 L HN 0.316 nan 8.230 nan 0.000 0.464 22 V N 1.518 121.434 119.914 0.004 0.000 3.159 22 V HA 0.710 4.831 4.120 0.002 0.000 0.308 22 V C -0.951 175.144 176.094 0.001 0.000 1.190 22 V CA -1.102 61.197 62.300 -0.001 0.000 1.037 22 V CB 2.055 33.876 31.823 -0.003 0.000 1.060 22 V HN 0.577 nan 8.190 nan 0.000 0.437 23 L N 1.060 122.281 121.223 -0.003 0.000 2.362 23 L HA 1.011 5.352 4.340 0.002 0.000 0.271 23 L C -0.718 176.151 176.870 -0.001 0.000 1.002 23 L CA -0.865 53.974 54.840 -0.001 0.000 0.818 23 L CB 1.886 43.944 42.059 -0.002 0.000 1.298 23 L HN 0.529 nan 8.230 nan 0.000 0.420 24 V N 2.003 121.919 119.914 0.002 0.000 2.443 24 V HA 0.482 4.603 4.120 0.002 0.000 0.293 24 V C -0.110 175.986 176.094 0.003 0.000 1.021 24 V CA -0.703 61.599 62.300 0.003 0.000 0.848 24 V CB 1.382 33.210 31.823 0.008 0.000 0.998 24 V HN 0.757 nan 8.190 nan 0.000 0.424 25 K N 5.170 125.571 120.400 0.002 0.000 2.234 25 K HA 0.690 5.011 4.320 0.002 0.000 0.282 25 K C -0.919 175.684 176.600 0.004 0.000 1.039 25 K CA -0.322 55.966 56.287 0.002 0.000 0.928 25 K CB 1.369 33.869 32.500 0.000 0.000 1.039 25 K HN 0.487 nan 8.250 nan 0.000 0.470 26 L N 2.031 123.257 121.223 0.005 0.000 2.286 26 L HA 0.443 4.784 4.340 0.002 0.000 0.265 26 L C 0.227 177.099 176.870 0.005 0.000 1.012 26 L CA -1.237 53.606 54.840 0.006 0.000 0.818 26 L CB 1.246 43.309 42.059 0.007 0.000 1.337 26 L HN 0.428 nan 8.230 nan 0.000 0.438 27 K N 0.232 120.635 120.400 0.005 0.000 2.336 27 K HA 0.259 4.580 4.320 0.002 0.000 0.262 27 K C 0.796 177.398 176.600 0.003 0.000 0.992 27 K CA 0.779 57.068 56.287 0.004 0.000 0.927 27 K CB 0.215 32.717 32.500 0.004 0.000 0.956 27 K HN 0.887 nan 8.250 nan 0.000 0.495 28 G N 1.773 110.575 108.800 0.002 0.000 2.147 28 G HA2 -0.305 3.656 3.960 0.002 0.000 0.244 28 G HA3 -0.305 3.656 3.960 0.002 0.000 0.244 28 G C -0.053 174.848 174.900 0.002 0.000 1.005 28 G CA 0.106 45.207 45.100 0.002 0.000 0.713 28 G HN 0.821 nan 8.290 nan 0.000 0.515 29 N N -1.271 117.430 118.700 0.002 0.000 2.735 29 N HA -0.152 4.589 4.740 0.002 0.000 0.248 29 N C 0.377 175.888 175.510 0.002 0.000 1.083 29 N CA 1.914 54.965 53.050 0.002 0.000 0.703 29 N CB -0.330 38.157 38.487 0.001 0.000 1.005 29 N HN 0.650 nan 8.380 nan 0.000 0.550 30 K N 1.083 121.485 120.400 0.003 0.000 2.139 30 K HA 0.549 4.870 4.320 0.002 0.000 0.243 30 K C 0.351 176.953 176.600 0.003 0.000 0.983 30 K CA -0.321 55.968 56.287 0.003 0.000 0.890 30 K CB 1.937 34.439 32.500 0.003 0.000 1.090 30 K HN 0.281 nan 8.250 nan 0.000 0.445 31 E N 0.411 120.613 120.200 0.003 0.000 2.352 31 E HA 0.399 4.750 4.350 0.002 0.000 0.280 31 E C -1.567 175.036 176.600 0.004 0.000 0.930 31 E CA -0.783 55.619 56.400 0.004 0.000 0.765 31 E CB 1.842 31.543 29.700 0.002 0.000 1.219 31 E HN 0.341 nan 8.360 nan 0.000 0.434 32 V N 0.459 120.376 119.914 0.005 0.000 2.962 32 V HA 0.795 4.917 4.120 0.002 0.000 0.313 32 V C -0.846 175.252 176.094 0.007 0.000 1.099 32 V CA -0.886 61.417 62.300 0.007 0.000 0.971 32 V CB 1.949 33.777 31.823 0.009 0.000 1.028 32 V HN 0.720 nan 8.190 nan 0.000 0.430 33 R N 1.114 121.618 120.500 0.007 0.000 2.771 33 R HA 0.932 5.273 4.340 0.002 0.000 0.274 33 R C -0.147 176.158 176.300 0.009 0.000 0.987 33 R CA -0.257 55.847 56.100 0.007 0.000 0.908 33 R CB 2.403 32.706 30.300 0.005 0.000 1.213 33 R HN 1.464 nan 8.270 nan 0.000 0.468 34 G N 0.939 109.745 108.800 0.010 0.000 2.317 34 G HA2 0.191 4.152 3.960 0.002 0.000 0.293 34 G HA3 0.191 4.152 3.960 0.002 0.000 0.293 34 G C -1.505 173.404 174.900 0.015 0.000 1.287 34 G CA -0.973 44.134 45.100 0.012 0.000 0.850 34 G HN 0.184 nan 8.290 nan 0.000 0.515 35 M N 0.954 120.565 119.600 0.018 0.000 2.146 35 M HA 0.321 4.802 4.480 0.002 0.000 0.352 35 M C -0.026 176.293 176.300 0.032 0.000 1.343 35 M CA -0.651 54.662 55.300 0.022 0.000 1.115 35 M CB 0.759 33.372 32.600 0.020 0.000 1.657 35 M HN 0.489 nan 8.290 nan 0.000 0.471 36 L N 6.018 127.264 121.223 0.039 0.000 2.418 36 L HA 0.106 4.448 4.340 0.002 0.000 0.274 36 L C 0.982 177.897 176.870 0.075 0.000 1.135 36 L CA 0.861 55.738 54.840 0.061 0.000 0.870 36 L CB 0.158 42.256 42.059 0.066 0.000 1.154 36 L HN 0.558 nan 8.230 nan 0.000 0.462 37 R N 2.171 122.716 120.500 0.075 0.000 2.394 37 R HA 0.346 4.687 4.340 0.002 0.000 0.220 37 R C -0.119 176.218 176.300 0.061 0.000 0.887 37 R CA 0.192 56.328 56.100 0.061 0.000 1.034 37 R CB 0.230 30.553 30.300 0.037 0.000 1.179 37 R HN 0.653 nan 8.270 nan 0.000 0.561 38 S N -0.218 115.534 115.700 0.086 0.000 2.543 38 S HA 0.569 5.040 4.470 0.002 0.000 0.274 38 S C -1.992 172.680 174.600 0.120 0.000 1.149 38 S CA -0.738 57.483 58.200 0.034 0.000 0.866 38 S CB 0.997 64.192 63.200 -0.008 0.000 1.111 38 S HN 0.197 nan 8.310 nan 0.000 0.457 39 Y N 0.949 121.256 120.300 0.012 0.000 2.592 39 Y HA 0.795 5.346 4.550 0.001 0.000 0.334 39 Y C -1.174 174.719 175.900 -0.012 0.000 1.136 39 Y CA -0.945 57.156 58.100 0.001 0.000 1.042 39 Y CB 0.626 39.083 38.460 -0.006 0.000 1.325 39 Y HN 0.690 nan 8.280 nan 0.000 0.457 40 D N -0.145 120.319 120.400 0.107 0.000 2.732 40 D HA 0.149 4.791 4.640 0.002 0.000 0.292 40 D C 0.706 177.029 176.300 0.038 0.000 1.135 40 D CA -0.603 53.400 54.000 0.005 0.000 1.071 40 D CB 0.538 41.329 40.800 -0.014 0.000 1.457 40 D HN 0.626 nan 8.370 nan 0.000 0.547 41 Q N -0.405 119.333 119.800 -0.104 0.000 2.439 41 Q HA -0.177 4.164 4.340 0.002 0.000 0.211 41 Q C 0.130 175.990 176.000 -0.233 0.000 0.978 41 Q CA 1.433 57.118 55.803 -0.197 0.000 0.897 41 Q CB -0.487 28.079 28.738 -0.286 0.000 0.956 41 Q HN 0.578 nan 8.270 nan 0.000 0.483 42 H N 0.249 119.337 119.070 0.029 0.000 2.586 42 H HA 0.327 4.884 4.556 0.002 0.000 0.273 42 H C 0.455 175.799 175.328 0.027 0.000 0.997 42 H CA 0.395 56.457 56.048 0.022 0.000 1.177 42 H CB 0.320 30.093 29.762 0.017 0.000 1.471 42 H HN 0.241 nan 8.280 nan 0.000 0.538 43 M N 0.186 119.859 119.600 0.123 0.000 2.818 43 M HA -0.204 4.278 4.480 0.002 0.000 0.204 43 M C -0.696 175.666 176.300 0.103 0.000 0.552 43 M CA 0.254 55.614 55.300 0.101 0.000 0.687 43 M CB -1.411 31.227 32.600 0.063 0.000 2.512 43 M HN 0.163 nan 8.290 nan 0.000 0.563 44 N N 1.958 120.728 118.700 0.117 0.000 2.497 44 N HA 0.613 5.354 4.740 0.002 0.000 0.268 44 N C -0.408 175.154 175.510 0.087 0.000 1.171 44 N CA 0.397 53.498 53.050 0.087 0.000 0.948 44 N CB 0.847 39.383 38.487 0.082 0.000 1.069 44 N HN 0.389 nan 8.380 nan 0.000 0.460 45 L N 0.667 121.933 121.223 0.071 0.000 2.327 45 L HA 0.674 5.015 4.340 0.002 0.000 0.258 45 L C -0.417 176.485 176.870 0.054 0.000 1.024 45 L CA -1.159 53.728 54.840 0.079 0.000 0.825 45 L CB 1.916 44.022 42.059 0.077 0.000 1.386 45 L HN 0.014 nan 8.230 nan 0.000 0.417 46 V N 2.313 122.262 119.914 0.057 0.000 2.577 46 V HA 0.526 4.647 4.120 0.002 0.000 0.303 46 V C -0.498 175.622 176.094 0.043 0.000 1.042 46 V CA -0.350 61.974 62.300 0.040 0.000 0.872 46 V CB 2.184 34.026 31.823 0.030 0.000 0.998 46 V HN 0.454 nan 8.190 nan 0.000 0.423 47 L N 4.066 125.308 121.223 0.033 0.000 2.362 47 L HA 0.764 5.105 4.340 0.002 0.000 0.271 47 L C 0.059 176.942 176.870 0.023 0.000 1.002 47 L CA -0.396 54.462 54.840 0.030 0.000 0.818 47 L CB 2.482 44.556 42.059 0.025 0.000 1.298 47 L HN 0.765 nan 8.230 nan 0.000 0.420 48 S N -0.845 114.868 115.700 0.021 0.000 2.664 48 S HA 0.460 4.931 4.470 0.002 0.000 0.304 48 S C -0.306 174.303 174.600 0.014 0.000 1.099 48 S CA -0.652 57.558 58.200 0.017 0.000 1.003 48 S CB 1.841 65.051 63.200 0.016 0.000 1.092 48 S HN 0.706 nan 8.310 nan 0.000 0.525 49 D N 0.740 121.147 120.400 0.011 0.000 2.701 49 D HA -0.140 4.501 4.640 0.002 0.000 0.235 49 D C 0.294 176.599 176.300 0.010 0.000 1.155 49 D CA 1.409 55.414 54.000 0.010 0.000 0.649 49 D CB -1.761 39.044 40.800 0.009 0.000 1.050 49 D HN 0.788 nan 8.370 nan 0.000 0.425 50 S N -0.281 115.425 115.700 0.010 0.000 2.669 50 S HA 0.603 5.074 4.470 0.002 0.000 0.270 50 S C 0.166 174.770 174.600 0.008 0.000 1.225 50 S CA -0.618 57.588 58.200 0.010 0.000 0.991 50 S CB 2.501 65.708 63.200 0.012 0.000 0.987 50 S HN 0.315 nan 8.310 nan 0.000 0.552 51 E N -0.486 119.719 120.200 0.007 0.000 2.356 51 E HA 0.408 4.759 4.350 0.002 0.000 0.275 51 E C -1.425 175.179 176.600 0.006 0.000 0.904 51 E CA -0.905 55.499 56.400 0.006 0.000 0.757 51 E CB 1.412 31.115 29.700 0.005 0.000 1.232 51 E HN 0.743 nan 8.360 nan 0.000 0.442 52 E N 3.619 123.822 120.200 0.005 0.000 2.146 52 E HA 0.204 4.555 4.350 0.002 0.000 0.282 52 E C -0.371 176.231 176.600 0.004 0.000 0.989 52 E CA -0.807 55.596 56.400 0.005 0.000 0.799 52 E CB 0.752 30.455 29.700 0.005 0.000 1.088 52 E HN 0.401 nan 8.360 nan 0.000 0.397 53 I N 4.310 124.882 120.570 0.004 0.000 2.496 53 I HA 0.047 4.218 4.170 0.002 0.000 0.285 53 I C 0.700 176.819 176.117 0.002 0.000 1.080 53 I CA -0.177 61.125 61.300 0.003 0.000 1.404 53 I CB 0.683 38.684 38.000 0.002 0.000 1.403 53 I HN 0.597 nan 8.210 nan 0.000 0.539 54 Q N 3.305 123.106 119.800 0.002 0.000 2.199 54 Q HA 0.215 4.556 4.340 0.002 0.000 0.232 54 Q C 1.280 177.281 176.000 0.002 0.000 0.969 54 Q CA -0.332 55.472 55.803 0.002 0.000 0.925 54 Q CB 0.779 29.518 28.738 0.002 0.000 1.198 54 Q HN 0.670 nan 8.270 nan 0.000 0.494 55 S N 0.953 116.653 115.700 0.001 0.000 2.374 55 S HA -0.188 4.283 4.470 0.002 0.000 0.227 55 S C 0.932 175.532 174.600 0.001 0.000 1.037 55 S CA 2.135 60.336 58.200 0.001 0.000 1.024 55 S CB -0.210 62.990 63.200 0.001 0.000 0.861 55 S HN 0.677 nan 8.310 nan 0.000 0.456 56 D N -0.563 119.838 120.400 0.001 0.000 2.352 56 D HA 0.234 4.875 4.640 0.002 0.000 0.232 56 D C 1.357 177.657 176.300 0.001 0.000 1.055 56 D CA 0.884 54.884 54.000 0.001 0.000 0.891 56 D CB -0.822 39.978 40.800 0.001 0.000 0.897 56 D HN 0.586 nan 8.370 nan 0.000 0.529 57 G N -0.005 108.795 108.800 0.001 0.000 2.225 57 G HA2 -0.315 3.646 3.960 0.002 0.000 0.254 57 G HA3 -0.315 3.646 3.960 0.002 0.000 0.254 57 G C 0.507 175.408 174.900 0.001 0.000 0.988 57 G CA 0.512 45.613 45.100 0.001 0.000 0.625 57 G HN 0.868 nan 8.290 nan 0.000 0.527 58 S N -0.029 115.672 115.700 0.001 0.000 2.614 58 S HA 0.650 5.121 4.470 0.002 0.000 0.265 58 S C 0.585 175.186 174.600 0.002 0.000 1.303 58 S CA 0.379 58.580 58.200 0.002 0.000 1.000 58 S CB 1.915 65.116 63.200 0.002 0.000 0.935 58 S HN 1.711 nan 8.310 nan 0.000 0.551 59 G N -0.001 108.801 108.800 0.002 0.000 2.416 59 G HA2 0.528 4.489 3.960 0.002 0.000 0.329 59 G HA3 0.528 4.489 3.960 0.002 0.000 0.329 59 G C -1.194 173.708 174.900 0.003 0.000 1.173 59 G CA -0.970 44.131 45.100 0.003 0.000 0.929 59 G HN 0.809 nan 8.290 nan 0.000 0.475 60 K N 1.976 122.378 120.400 0.003 0.000 2.339 60 K HA 0.286 4.607 4.320 0.002 0.000 0.264 60 K C -0.023 176.579 176.600 0.004 0.000 0.986 60 K CA -0.634 55.655 56.287 0.003 0.000 0.866 60 K CB 0.768 33.270 32.500 0.003 0.000 1.103 60 K HN 0.368 nan 8.250 nan 0.000 0.441 61 K N 4.135 124.537 120.400 0.004 0.000 2.484 61 K HA 0.013 4.334 4.320 0.002 0.000 0.280 61 K C 0.499 177.102 176.600 0.005 0.000 1.013 61 K CA 0.279 56.569 56.287 0.005 0.000 1.029 61 K CB 0.617 33.120 32.500 0.004 0.000 0.902 61 K HN 0.600 nan 8.250 nan 0.000 0.481 62 L N 1.661 122.888 121.223 0.006 0.000 2.840 62 L HA 0.142 4.483 4.340 0.002 0.000 0.249 62 L C 1.171 178.045 176.870 0.007 0.000 1.119 62 L CA 0.232 55.076 54.840 0.006 0.000 0.930 62 L CB 0.314 42.377 42.059 0.007 0.000 1.295 62 L HN 1.123 nan 8.230 nan 0.000 0.534 63 G N 0.878 109.682 108.800 0.007 0.000 2.523 63 G HA2 -0.284 3.677 3.960 0.002 0.000 0.271 63 G HA3 -0.284 3.677 3.960 0.002 0.000 0.271 63 G C 0.052 174.958 174.900 0.009 0.000 1.146 63 G CA 0.051 45.155 45.100 0.008 0.000 0.961 63 G HN 0.087 nan 8.290 nan 0.000 0.549 64 T N 2.028 116.587 114.554 0.009 0.000 2.806 64 T HA 0.589 4.940 4.350 0.002 0.000 0.290 64 T C 0.418 175.125 174.700 0.011 0.000 0.966 64 T CA 0.665 62.772 62.100 0.011 0.000 1.060 64 T CB 0.613 69.487 68.868 0.010 0.000 0.927 64 T HN 1.112 nan 8.240 nan 0.000 0.485 65 I N -0.397 120.181 120.570 0.014 0.000 2.730 65 I HA 0.788 4.959 4.170 0.002 0.000 0.298 65 I C -1.138 174.989 176.117 0.017 0.000 1.089 65 I CA -1.413 59.895 61.300 0.014 0.000 1.041 65 I CB 2.100 40.108 38.000 0.013 0.000 1.235 65 I HN 0.194 nan 8.210 nan 0.000 0.423 66 V N 6.018 125.941 119.914 0.016 0.000 2.357 66 V HA 0.461 4.582 4.120 0.002 0.000 0.284 66 V C 0.077 176.182 176.094 0.019 0.000 1.018 66 V CA -0.314 61.997 62.300 0.018 0.000 0.841 66 V CB 1.401 33.233 31.823 0.015 0.000 0.991 66 V HN 0.514 nan 8.190 nan 0.000 0.437 67 I N 4.882 125.467 120.570 0.025 0.000 2.336 67 I HA 0.473 4.644 4.170 0.002 0.000 0.292 67 I C 0.532 176.665 176.117 0.027 0.000 0.991 67 I CA -0.522 60.792 61.300 0.024 0.000 1.227 67 I CB 1.270 39.286 38.000 0.027 0.000 1.366 67 I HN 0.505 nan 8.210 nan 0.000 0.466 68 R N 3.965 124.477 120.500 0.019 0.000 2.316 68 R HA 0.160 4.501 4.340 0.002 0.000 0.314 68 R C 1.356 177.670 176.300 0.024 0.000 1.069 68 R CA 0.167 56.277 56.100 0.018 0.000 0.959 68 R CB 0.988 31.291 30.300 0.006 0.000 0.987 68 R HN 0.915 nan 8.270 nan 0.000 0.446 69 G N 2.960 111.783 108.800 0.038 0.000 2.475 69 G HA2 -0.338 3.623 3.960 0.002 0.000 0.220 69 G HA3 -0.338 3.623 3.960 0.002 0.000 0.220 69 G C 1.001 175.922 174.900 0.035 0.000 1.125 69 G CA 0.931 46.062 45.100 0.051 0.000 0.755 69 G HN 0.755 nan 8.290 nan 0.000 0.565 70 D N 0.649 121.058 120.400 0.016 0.000 2.265 70 D HA -0.075 4.566 4.640 0.002 0.000 0.208 70 D C 2.012 178.318 176.300 0.009 0.000 0.977 70 D CA 0.717 54.721 54.000 0.006 0.000 0.871 70 D CB -0.203 40.591 40.800 -0.010 0.000 0.925 70 D HN 0.304 nan 8.370 nan 0.000 0.485 71 N N -0.509 118.197 118.700 0.011 0.000 2.353 71 N HA -0.006 4.735 4.740 0.002 0.000 0.185 71 N C -0.204 175.313 175.510 0.012 0.000 1.098 71 N CA 0.024 53.080 53.050 0.010 0.000 0.872 71 N CB 1.149 39.641 38.487 0.008 0.000 0.970 71 N HN 0.061 nan 8.380 nan 0.000 0.467 72 V N 2.505 122.429 119.914 0.017 0.000 2.488 72 V HA 0.084 4.205 4.120 0.002 0.000 0.277 72 V C 1.510 177.611 176.094 0.012 0.000 1.046 72 V CA -0.107 62.202 62.300 0.016 0.000 0.986 72 V CB 1.410 33.246 31.823 0.022 0.000 0.989 72 V HN 0.041 nan 8.190 nan 0.000 0.475 73 I N 4.855 125.430 120.570 0.008 0.000 2.512 73 I HA 0.210 4.381 4.170 0.002 0.000 0.247 73 I C 0.280 176.399 176.117 0.002 0.000 1.094 73 I CA 1.281 62.584 61.300 0.005 0.000 1.427 73 I CB -0.016 37.986 38.000 0.003 0.000 1.149 73 I HN 0.597 nan 8.210 nan 0.000 0.438 74 L N -1.473 119.749 121.223 -0.000 0.000 2.671 74 L HA 0.635 4.976 4.340 0.002 0.000 0.259 74 L C -1.121 175.743 176.870 -0.009 0.000 1.021 74 L CA -0.759 54.078 54.840 -0.006 0.000 0.871 74 L CB 1.939 43.993 42.059 -0.007 0.000 1.472 74 L HN -0.111 nan 8.230 nan 0.000 0.410 75 I N 0.926 121.485 120.570 -0.018 0.000 2.545 75 I HA 0.746 4.917 4.170 0.002 0.000 0.292 75 I C -0.501 175.599 176.117 -0.028 0.000 1.040 75 I CA -0.527 60.759 61.300 -0.023 0.000 1.068 75 I CB 2.149 40.127 38.000 -0.036 0.000 1.251 75 I HN 0.744 nan 8.210 nan 0.000 0.424 76 S N 6.514 122.201 115.700 -0.022 0.000 2.614 76 S HA 0.602 5.073 4.470 0.002 0.000 0.288 76 S C -2.807 171.782 174.600 -0.020 0.000 1.137 76 S CA -1.360 56.827 58.200 -0.022 0.000 0.992 76 S CB 1.797 64.988 63.200 -0.015 0.000 1.026 76 S HN 0.176 nan 8.310 nan 0.000 0.486 77 P HA 0.296 nan 4.420 nan 0.000 0.275 77 P C -0.639 176.654 177.300 -0.012 0.000 1.227 77 P CA -0.506 62.582 63.100 -0.019 0.000 0.781 77 P CB 0.475 32.161 31.700 -0.023 0.000 0.906 78 L N 0.000 121.218 121.223 -0.008 0.000 2.949 78 L HA 0.000 4.341 4.340 0.002 0.000 0.249 78 L CA 0.000 54.837 54.840 -0.005 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