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_J 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 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.961 174.900 0.102 0.000 0.000 1 G CA 0.000 45.151 45.100 0.084 0.000 0.000 2 A N 2.418 125.304 122.820 0.110 0.000 2.498 2 A HA 0.555 4.875 4.320 -0.001 0.000 0.239 2 A C 0.999 178.568 177.584 -0.026 0.000 1.068 2 A CA 0.171 52.202 52.037 -0.010 0.000 0.766 2 A CB -0.004 18.933 19.000 -0.104 0.000 1.003 2 A HN 0.783 nan 8.150 nan 0.000 0.497 3 M N 2.888 122.450 119.600 -0.063 0.000 2.252 3 M HA -0.031 4.449 4.480 -0.001 0.000 0.348 3 M C 0.888 177.176 176.300 -0.021 0.000 1.334 3 M CA 0.120 55.393 55.300 -0.044 0.000 1.071 3 M CB -0.041 32.512 32.600 -0.079 0.000 1.763 3 M HN 0.809 nan 8.290 nan 0.000 0.452 4 N N 2.241 120.949 118.700 0.013 0.000 2.454 4 N HA -0.090 4.650 4.740 -0.001 0.000 0.260 4 N C 0.434 176.004 175.510 0.100 0.000 1.218 4 N CA 0.285 53.371 53.050 0.060 0.000 0.904 4 N CB 0.453 38.973 38.487 0.055 0.000 1.065 4 N HN 0.597 nan 8.380 nan 0.000 0.462 5 F N 4.152 124.094 119.950 -0.013 0.000 2.154 5 F HA -0.140 4.387 4.527 -0.000 0.000 0.301 5 F C 1.546 177.373 175.800 0.046 0.000 1.087 5 F CA 1.452 59.459 58.000 0.012 0.000 1.274 5 F CB 0.196 39.202 39.000 0.010 0.000 1.009 5 F HN 0.594 nan 8.300 nan 0.000 0.485 6 L N -0.185 121.101 121.223 0.104 0.000 2.628 6 L HA 0.273 4.613 4.340 -0.001 0.000 0.229 6 L C 1.053 177.922 176.870 -0.001 0.000 1.137 6 L CA 0.113 54.960 54.840 0.012 0.000 0.909 6 L CB -0.587 41.526 42.059 0.090 0.000 1.137 6 L HN 0.091 nan 8.230 nan 0.000 0.470 7 A N -0.073 122.752 122.820 0.008 0.000 3.091 7 A HA 0.177 4.497 4.320 -0.001 0.000 0.264 7 A C 1.148 178.738 177.584 0.011 0.000 1.673 7 A CA -0.252 51.790 52.037 0.008 0.000 1.362 7 A CB -0.116 18.890 19.000 0.010 0.000 1.137 7 A HN 0.183 nan 8.150 nan 0.000 0.617 8 E N 0.255 120.450 120.200 -0.007 0.000 2.114 8 E HA -0.162 4.188 4.350 -0.001 0.000 0.199 8 E C 1.920 178.520 176.600 0.001 0.000 1.008 8 E CA 2.381 58.774 56.400 -0.012 0.000 0.810 8 E CB -0.284 29.390 29.700 -0.044 0.000 0.739 8 E HN 0.640 nan 8.360 nan 0.000 0.456 9 T N 0.056 114.607 114.554 -0.005 0.000 2.720 9 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 9 T C 1.848 176.545 174.700 -0.005 0.000 1.037 9 T CA 1.471 63.565 62.100 -0.010 0.000 1.144 9 T CB -0.384 68.477 68.868 -0.012 0.000 0.864 9 T HN 0.319 nan 8.240 nan 0.000 0.444 10 A N 0.520 123.341 122.820 0.003 0.000 1.898 10 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 10 A C 2.031 179.622 177.584 0.013 0.000 1.181 10 A CA 1.815 53.847 52.037 -0.009 0.000 0.620 10 A CB -0.948 18.042 19.000 -0.016 0.000 0.819 10 A HN 0.728 nan 8.150 nan 0.000 0.442 11 H N -0.683 118.342 119.070 -0.074 0.000 2.387 11 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 11 H C 2.198 177.472 175.328 -0.089 0.000 1.090 11 H CA 1.478 57.483 56.048 -0.072 0.000 1.332 11 H CB 0.052 29.789 29.762 -0.042 0.000 1.386 11 H HN 0.492 nan 8.280 nan 0.000 0.516 12 K N 0.235 120.649 120.400 0.024 0.000 2.097 12 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 12 K C 2.035 178.604 176.600 -0.052 0.000 1.049 12 K CA 1.278 57.535 56.287 -0.050 0.000 0.933 12 K CB 0.058 32.527 32.500 -0.051 0.000 0.717 12 K HN 0.120 nan 8.250 nan 0.000 0.442 13 V N 1.751 121.632 119.914 -0.054 0.000 2.295 13 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 13 V C 2.300 178.319 176.094 -0.126 0.000 1.049 13 V CA 1.708 63.964 62.300 -0.074 0.000 1.024 13 V CB -0.362 31.419 31.823 -0.069 0.000 0.648 13 V HN 0.334 nan 8.190 nan 0.000 0.447 14 L N -0.094 120.998 121.223 -0.218 0.000 2.056 14 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 14 L C 2.749 179.406 176.870 -0.355 0.000 1.078 14 L CA 1.404 55.969 54.840 -0.459 0.000 0.749 14 L CB -0.859 40.613 42.059 -0.979 0.000 0.901 14 L HN 0.353 nan 8.230 nan 0.000 0.433 15 A N 0.209 122.945 122.820 -0.139 0.000 1.908 15 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 15 A C 2.140 179.740 177.584 0.027 0.000 1.181 15 A CA 1.700 53.778 52.037 0.069 0.000 0.627 15 A CB -0.422 18.593 19.000 0.024 0.000 0.818 15 A HN 0.473 nan 8.150 nan 0.000 0.445 16 E N -0.167 120.019 120.200 -0.024 0.000 2.274 16 E HA -0.057 4.293 4.350 -0.001 0.000 0.194 16 E C 1.913 178.506 176.600 -0.012 0.000 0.996 16 E CA 0.991 57.381 56.400 -0.017 0.000 0.840 16 E CB -0.072 29.611 29.700 -0.029 0.000 0.772 16 E HN 0.555 nan 8.360 nan 0.000 0.491 17 S N 0.768 116.450 115.700 -0.030 0.000 2.496 17 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 17 S C 0.622 175.233 174.600 0.018 0.000 0.996 17 S CA -0.210 57.977 58.200 -0.021 0.000 0.927 17 S CB 0.010 63.177 63.200 -0.055 0.000 0.774 17 S HN 0.100 nan 8.310 nan 0.000 0.524 18 L N 3.290 124.548 121.223 0.058 0.000 2.540 18 L HA 0.049 4.389 4.340 -0.001 0.000 0.276 18 L C 0.368 177.275 176.870 0.062 0.000 1.212 18 L CA 0.795 55.699 54.840 0.106 0.000 0.893 18 L CB -0.923 41.235 42.059 0.166 0.000 1.138 18 L HN 0.357 nan 8.230 nan 0.000 0.491 19 N N 1.599 120.333 118.700 0.056 0.000 2.776 19 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 19 N C -0.786 174.739 175.510 0.025 0.000 1.112 19 N CA 0.633 53.705 53.050 0.036 0.000 0.733 19 N CB -0.936 37.570 38.487 0.031 0.000 1.097 19 N HN 0.681 nan 8.380 nan 0.000 0.558 20 N N 0.092 118.807 118.700 0.024 0.000 2.571 20 N HA 0.356 5.096 4.740 -0.001 0.000 0.273 20 N C -1.102 174.416 175.510 0.013 0.000 1.340 20 N CA -0.697 52.361 53.050 0.014 0.000 0.789 20 N CB 1.173 39.665 38.487 0.008 0.000 1.514 20 N HN -0.083 nan 8.380 nan 0.000 0.499 21 L N 2.207 123.435 121.223 0.008 0.000 2.380 21 L HA 0.378 4.717 4.340 -0.001 0.000 0.273 21 L C -0.360 176.511 176.870 0.003 0.000 1.138 21 L CA -0.040 54.804 54.840 0.006 0.000 0.832 21 L CB 0.297 42.358 42.059 0.004 0.000 1.124 21 L HN 0.425 nan 8.230 nan 0.000 0.454 22 V N 3.795 123.711 119.914 0.004 0.000 3.078 22 V HA 0.607 4.727 4.120 -0.001 0.000 0.311 22 V C -1.077 175.017 176.094 0.001 0.000 1.138 22 V CA -1.195 61.105 62.300 -0.001 0.000 1.007 22 V CB 2.114 33.935 31.823 -0.003 0.000 1.045 22 V HN 0.668 nan 8.190 nan 0.000 0.432 23 L N 3.088 124.309 121.223 -0.002 0.000 2.322 23 L HA 0.872 5.211 4.340 -0.001 0.000 0.281 23 L C -0.740 176.130 176.870 -0.000 0.000 1.014 23 L CA -0.231 54.609 54.840 -0.000 0.000 0.815 23 L CB 1.772 43.830 42.059 -0.002 0.000 1.247 23 L HN 0.681 nan 8.230 nan 0.000 0.421 24 V N 4.966 124.882 119.914 0.003 0.000 2.444 24 V HA 0.463 4.582 4.120 -0.001 0.000 0.294 24 V C -0.193 175.904 176.094 0.005 0.000 1.022 24 V CA -0.874 61.429 62.300 0.005 0.000 0.850 24 V CB 1.490 33.319 31.823 0.010 0.000 0.992 24 V HN 0.661 nan 8.190 nan 0.000 0.426 25 K N 4.437 124.839 120.400 0.004 0.000 2.201 25 K HA 0.658 4.977 4.320 -0.001 0.000 0.278 25 K C -1.245 175.359 176.600 0.006 0.000 1.027 25 K CA -0.564 55.725 56.287 0.004 0.000 0.909 25 K CB 1.374 33.875 32.500 0.002 0.000 1.062 25 K HN 0.316 nan 8.250 nan 0.000 0.465 26 L N 2.346 123.572 121.223 0.006 0.000 2.303 26 L HA 0.425 4.765 4.340 -0.001 0.000 0.266 26 L C -0.227 176.647 176.870 0.006 0.000 1.011 26 L CA -0.691 54.153 54.840 0.007 0.000 0.818 26 L CB 1.215 43.278 42.059 0.008 0.000 1.326 26 L HN 0.384 nan 8.230 nan 0.000 0.435 27 K N 0.474 120.877 120.400 0.006 0.000 2.201 27 K HA 0.553 4.873 4.320 -0.001 0.000 0.278 27 K C 0.633 177.235 176.600 0.004 0.000 1.027 27 K CA 0.090 56.380 56.287 0.005 0.000 0.909 27 K CB 0.903 33.406 32.500 0.005 0.000 1.062 27 K HN 0.811 nan 8.250 nan 0.000 0.465 28 G N 2.365 111.168 108.800 0.003 0.000 2.198 28 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 28 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 28 G C -0.335 174.568 174.900 0.003 0.000 1.025 28 G CA 0.120 45.222 45.100 0.003 0.000 0.769 28 G HN 0.698 nan 8.290 nan 0.000 0.507 29 N N -0.829 117.874 118.700 0.004 0.000 2.846 29 N HA 0.185 4.924 4.740 -0.001 0.000 0.248 29 N C -0.342 175.171 175.510 0.004 0.000 1.097 29 N CA -0.778 52.275 53.050 0.004 0.000 1.013 29 N CB 0.954 39.444 38.487 0.005 0.000 1.686 29 N HN -0.030 nan 8.380 nan 0.000 0.520 30 K N 1.499 121.902 120.400 0.004 0.000 2.494 30 K HA 0.012 4.332 4.320 -0.001 0.000 0.273 30 K C 0.109 176.712 176.600 0.004 0.000 0.970 30 K CA 0.238 56.527 56.287 0.004 0.000 0.963 30 K CB 0.327 32.829 32.500 0.003 0.000 0.913 30 K HN 0.537 nan 8.250 nan 0.000 0.502 31 E N 0.482 120.684 120.200 0.004 0.000 2.436 31 E HA 0.051 4.400 4.350 -0.001 0.000 0.262 31 E C 0.092 176.695 176.600 0.005 0.000 1.063 31 E CA -0.159 56.243 56.400 0.004 0.000 0.944 31 E CB 0.489 30.191 29.700 0.003 0.000 0.950 31 E HN 0.348 nan 8.360 nan 0.000 0.444 32 V N -0.281 119.636 119.914 0.006 0.000 2.914 32 V HA 0.703 4.823 4.120 -0.001 0.000 0.314 32 V C -0.509 175.589 176.094 0.007 0.000 1.084 32 V CA -1.118 61.186 62.300 0.007 0.000 0.963 32 V CB 1.946 33.775 31.823 0.009 0.000 1.025 32 V HN 0.710 nan 8.190 nan 0.000 0.432 33 R N 1.213 121.718 120.500 0.007 0.000 2.686 33 R HA 0.849 5.188 4.340 -0.001 0.000 0.283 33 R C -0.287 176.019 176.300 0.009 0.000 0.978 33 R CA 0.306 56.410 56.100 0.007 0.000 0.897 33 R CB 2.118 32.421 30.300 0.005 0.000 1.192 33 R HN 1.562 nan 8.270 nan 0.000 0.457 34 G N 2.304 111.110 108.800 0.011 0.000 2.342 34 G HA2 0.205 4.165 3.960 -0.001 0.000 0.297 34 G HA3 0.205 4.165 3.960 -0.001 0.000 0.297 34 G C -1.476 173.433 174.900 0.016 0.000 1.313 34 G CA -0.912 44.196 45.100 0.013 0.000 0.830 34 G HN 0.335 nan 8.290 nan 0.000 0.506 35 M N 0.938 120.549 119.600 0.018 0.000 2.146 35 M HA 0.299 4.779 4.480 -0.001 0.000 0.352 35 M C -0.075 176.244 176.300 0.032 0.000 1.343 35 M CA -0.662 54.651 55.300 0.022 0.000 1.115 35 M CB 0.714 33.326 32.600 0.020 0.000 1.657 35 M HN 0.458 nan 8.290 nan 0.000 0.471 36 L N 6.215 127.461 121.223 0.039 0.000 2.418 36 L HA 0.133 4.473 4.340 -0.001 0.000 0.274 36 L C 0.992 177.908 176.870 0.076 0.000 1.135 36 L CA 0.783 55.660 54.840 0.062 0.000 0.870 36 L CB 0.141 42.241 42.059 0.067 0.000 1.154 36 L HN 0.548 nan 8.230 nan 0.000 0.462 37 R N 2.190 122.734 120.500 0.074 0.000 2.344 37 R HA 0.347 4.687 4.340 -0.001 0.000 0.209 37 R C -0.096 176.241 176.300 0.062 0.000 0.886 37 R CA 0.124 56.260 56.100 0.061 0.000 1.040 37 R CB 0.263 30.585 30.300 0.037 0.000 1.114 37 R HN 0.629 nan 8.270 nan 0.000 0.547 38 S N -0.151 115.602 115.700 0.088 0.000 2.543 38 S HA 0.568 5.038 4.470 -0.001 0.000 0.274 38 S C -1.989 172.686 174.600 0.125 0.000 1.149 38 S CA -0.741 57.483 58.200 0.040 0.000 0.866 38 S CB 1.009 64.207 63.200 -0.003 0.000 1.111 38 S HN 0.208 nan 8.310 nan 0.000 0.457 39 Y N 1.059 121.372 120.300 0.021 0.000 2.592 39 Y HA 0.800 5.349 4.550 -0.001 0.000 0.334 39 Y C -1.212 174.690 175.900 0.002 0.000 1.136 39 Y CA -0.953 57.155 58.100 0.013 0.000 1.042 39 Y CB 0.701 39.168 38.460 0.012 0.000 1.325 39 Y HN 0.674 nan 8.280 nan 0.000 0.457 40 D N 0.001 120.463 120.400 0.104 0.000 2.732 40 D HA 0.140 4.780 4.640 -0.001 0.000 0.292 40 D C 0.737 177.058 176.300 0.035 0.000 1.135 40 D CA -0.561 53.437 54.000 -0.003 0.000 1.071 40 D CB 0.546 41.331 40.800 -0.026 0.000 1.457 40 D HN 0.652 nan 8.370 nan 0.000 0.547 41 Q N -0.337 119.392 119.800 -0.118 0.000 2.364 41 Q HA -0.195 4.145 4.340 -0.001 0.000 0.209 41 Q C 0.211 176.066 176.000 -0.241 0.000 0.977 41 Q CA 1.469 57.143 55.803 -0.215 0.000 0.885 41 Q CB -0.534 28.013 28.738 -0.318 0.000 0.941 41 Q HN 0.580 nan 8.270 nan 0.000 0.464 42 H N 0.193 119.280 119.070 0.028 0.000 2.551 42 H HA 0.320 4.875 4.556 -0.001 0.000 0.271 42 H C 0.475 175.821 175.328 0.030 0.000 0.984 42 H CA 0.410 56.471 56.048 0.023 0.000 1.164 42 H CB 0.249 30.021 29.762 0.017 0.000 1.437 42 H HN 0.254 nan 8.280 nan 0.000 0.550 43 M N 0.285 119.959 119.600 0.123 0.000 2.732 43 M HA -0.203 4.277 4.480 -0.001 0.000 0.207 43 M C -0.704 175.660 176.300 0.107 0.000 0.513 43 M CA 0.243 55.606 55.300 0.105 0.000 0.652 43 M CB -1.318 31.323 32.600 0.068 0.000 2.410 43 M HN 0.171 nan 8.290 nan 0.000 0.660 44 N N 1.835 120.606 118.700 0.119 0.000 2.497 44 N HA 0.620 5.360 4.740 -0.001 0.000 0.271 44 N C -0.416 175.148 175.510 0.090 0.000 1.142 44 N CA 0.368 53.471 53.050 0.089 0.000 0.965 44 N CB 0.888 39.426 38.487 0.084 0.000 1.077 44 N HN 0.387 nan 8.380 nan 0.000 0.462 45 L N 0.699 121.966 121.223 0.075 0.000 2.283 45 L HA 0.679 5.019 4.340 -0.001 0.000 0.259 45 L C -0.436 176.469 176.870 0.057 0.000 1.027 45 L CA -1.157 53.733 54.840 0.082 0.000 0.828 45 L CB 1.925 44.033 42.059 0.081 0.000 1.380 45 L HN 0.018 nan 8.230 nan 0.000 0.425 46 V N 2.285 122.235 119.914 0.060 0.000 2.577 46 V HA 0.502 4.621 4.120 -0.001 0.000 0.303 46 V C -0.512 175.609 176.094 0.045 0.000 1.042 46 V CA -0.331 61.994 62.300 0.042 0.000 0.872 46 V CB 2.173 34.015 31.823 0.032 0.000 0.998 46 V HN 0.451 nan 8.190 nan 0.000 0.423 47 L N 4.060 125.303 121.223 0.034 0.000 2.362 47 L HA 0.770 5.110 4.340 -0.001 0.000 0.271 47 L C 0.125 177.009 176.870 0.024 0.000 1.002 47 L CA -0.383 54.475 54.840 0.031 0.000 0.818 47 L CB 2.475 44.550 42.059 0.026 0.000 1.298 47 L HN 0.771 nan 8.230 nan 0.000 0.420 48 S N -0.790 114.923 115.700 0.022 0.000 2.664 48 S HA 0.388 4.858 4.470 -0.001 0.000 0.304 48 S C -0.053 174.556 174.600 0.014 0.000 1.099 48 S CA -0.584 57.626 58.200 0.017 0.000 1.003 48 S CB 1.820 65.030 63.200 0.017 0.000 1.092 48 S HN 0.758 nan 8.310 nan 0.000 0.525 49 D N 0.781 121.188 120.400 0.012 0.000 2.737 49 D HA -0.175 4.464 4.640 -0.001 0.000 0.233 49 D C 0.272 176.578 176.300 0.010 0.000 1.155 49 D CA 1.128 55.134 54.000 0.010 0.000 0.667 49 D CB -1.428 39.377 40.800 0.009 0.000 1.060 49 D HN 0.840 nan 8.370 nan 0.000 0.427 50 S N -0.394 115.313 115.700 0.011 0.000 2.632 50 S HA 0.604 5.074 4.470 -0.001 0.000 0.267 50 S C 0.124 174.729 174.600 0.008 0.000 1.276 50 S CA -0.193 58.013 58.200 0.010 0.000 0.998 50 S CB 1.914 65.121 63.200 0.012 0.000 0.953 50 S HN 0.396 nan 8.310 nan 0.000 0.547 51 E N -0.440 119.765 120.200 0.008 0.000 2.366 51 E HA 0.369 4.719 4.350 -0.001 0.000 0.278 51 E C -1.430 175.174 176.600 0.006 0.000 0.923 51 E CA -0.894 55.510 56.400 0.006 0.000 0.761 51 E CB 1.289 30.992 29.700 0.005 0.000 1.231 51 E HN 0.753 nan 8.360 nan 0.000 0.443 52 E N 3.448 123.651 120.200 0.005 0.000 2.229 52 E HA 0.187 4.537 4.350 -0.001 0.000 0.283 52 E C -0.373 176.230 176.600 0.004 0.000 1.030 52 E CA -0.748 55.655 56.400 0.005 0.000 0.836 52 E CB 0.729 30.432 29.700 0.005 0.000 1.068 52 E HN 0.385 nan 8.360 nan 0.000 0.401 53 I N 4.812 125.384 120.570 0.004 0.000 2.396 53 I HA 0.053 4.223 4.170 -0.001 0.000 0.289 53 I C 0.499 176.618 176.117 0.003 0.000 1.056 53 I CA -0.218 61.084 61.300 0.003 0.000 1.365 53 I CB 0.692 38.694 38.000 0.003 0.000 1.407 53 I HN 0.579 nan 8.210 nan 0.000 0.509 54 Q N 3.834 123.636 119.800 0.002 0.000 2.260 54 Q HA 0.218 4.558 4.340 -0.001 0.000 0.238 54 Q C 1.282 177.283 176.000 0.002 0.000 0.948 54 Q CA -0.266 55.538 55.803 0.002 0.000 0.895 54 Q CB 0.900 29.639 28.738 0.002 0.000 1.218 54 Q HN 0.722 nan 8.270 nan 0.000 0.470 55 S N -0.466 115.235 115.700 0.001 0.000 2.465 55 S HA -0.207 4.263 4.470 -0.001 0.000 0.241 55 S C 1.124 175.725 174.600 0.001 0.000 1.000 55 S CA 1.630 59.831 58.200 0.001 0.000 0.964 55 S CB 0.004 63.204 63.200 0.001 0.000 0.763 55 S HN 0.677 nan 8.310 nan 0.000 0.512 56 D N 1.030 121.431 120.400 0.001 0.000 2.194 56 D HA 0.185 4.824 4.640 -0.001 0.000 0.204 56 D C 1.588 177.888 176.300 0.001 0.000 0.964 56 D CA 1.398 55.398 54.000 0.001 0.000 0.846 56 D CB -0.330 40.471 40.800 0.001 0.000 0.962 56 D HN 0.534 nan 8.370 nan 0.000 0.490 57 G N -0.615 108.185 108.800 0.001 0.000 2.284 57 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.201 57 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.201 57 G C 0.554 175.455 174.900 0.001 0.000 0.998 57 G CA 0.383 45.483 45.100 0.001 0.000 0.651 57 G HN 0.618 nan 8.290 nan 0.000 0.489 58 S N -0.043 115.658 115.700 0.002 0.000 2.634 58 S HA 0.627 5.097 4.470 -0.001 0.000 0.254 58 S C 0.554 175.155 174.600 0.002 0.000 1.299 58 S CA 0.470 58.672 58.200 0.002 0.000 0.974 58 S CB 1.573 64.774 63.200 0.002 0.000 1.001 58 S HN 1.840 nan 8.310 nan 0.000 0.584 59 G N -0.441 108.360 108.800 0.002 0.000 2.687 59 G HA2 0.513 4.472 3.960 -0.001 0.000 0.301 59 G HA3 0.513 4.472 3.960 -0.001 0.000 0.301 59 G C -1.460 173.442 174.900 0.003 0.000 1.416 59 G CA -0.902 44.199 45.100 0.003 0.000 1.005 59 G HN 0.756 nan 8.290 nan 0.000 0.509 60 K N 2.202 122.604 120.400 0.003 0.000 2.234 60 K HA 0.301 4.621 4.320 -0.001 0.000 0.277 60 K C 0.094 176.697 176.600 0.004 0.000 1.038 60 K CA -0.612 55.677 56.287 0.004 0.000 0.888 60 K CB 0.661 33.163 32.500 0.003 0.000 1.091 60 K HN 0.348 nan 8.250 nan 0.000 0.467 61 K N 4.071 124.473 120.400 0.004 0.000 2.412 61 K HA 0.037 4.357 4.320 -0.001 0.000 0.281 61 K C 0.274 176.877 176.600 0.005 0.000 1.027 61 K CA -0.146 56.144 56.287 0.005 0.000 0.989 61 K CB 0.640 33.143 32.500 0.005 0.000 0.935 61 K HN 0.440 nan 8.250 nan 0.000 0.475 62 L N 2.188 123.415 121.223 0.006 0.000 2.749 62 L HA 0.159 4.498 4.340 -0.001 0.000 0.242 62 L C 1.138 178.012 176.870 0.007 0.000 1.103 62 L CA 0.860 55.703 54.840 0.007 0.000 0.906 62 L CB -0.056 42.007 42.059 0.007 0.000 1.228 62 L HN 1.108 nan 8.230 nan 0.000 0.517 63 G N -0.257 108.547 108.800 0.008 0.000 2.514 63 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.265 63 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.265 63 G C 0.104 175.010 174.900 0.010 0.000 1.150 63 G CA 0.028 45.133 45.100 0.008 0.000 0.959 63 G HN 0.105 nan 8.290 nan 0.000 0.556 64 T N 1.948 116.508 114.554 0.010 0.000 2.817 64 T HA 0.560 4.909 4.350 -0.001 0.000 0.293 64 T C 0.451 175.159 174.700 0.012 0.000 0.964 64 T CA 0.834 62.941 62.100 0.012 0.000 1.085 64 T CB 0.394 69.269 68.868 0.011 0.000 0.921 64 T HN 1.159 nan 8.240 nan 0.000 0.502 65 I N -0.376 120.202 120.570 0.015 0.000 2.686 65 I HA 0.748 4.918 4.170 -0.001 0.000 0.295 65 I C -1.108 175.020 176.117 0.018 0.000 1.114 65 I CA -1.427 59.882 61.300 0.015 0.000 1.038 65 I CB 2.067 40.075 38.000 0.014 0.000 1.238 65 I HN 0.190 nan 8.210 nan 0.000 0.420 66 V N 6.211 126.135 119.914 0.017 0.000 2.347 66 V HA 0.464 4.584 4.120 -0.001 0.000 0.280 66 V C 0.132 176.238 176.094 0.021 0.000 1.021 66 V CA -0.307 62.005 62.300 0.020 0.000 0.847 66 V CB 1.344 33.177 31.823 0.016 0.000 0.990 66 V HN 0.522 nan 8.190 nan 0.000 0.444 67 I N 4.856 125.443 120.570 0.027 0.000 2.336 67 I HA 0.476 4.646 4.170 -0.001 0.000 0.292 67 I C 0.495 176.629 176.117 0.029 0.000 0.991 67 I CA -0.535 60.781 61.300 0.026 0.000 1.227 67 I CB 1.354 39.372 38.000 0.029 0.000 1.366 67 I HN 0.519 nan 8.210 nan 0.000 0.466 68 R N 3.897 124.410 120.500 0.022 0.000 2.316 68 R HA 0.188 4.528 4.340 -0.001 0.000 0.314 68 R C 1.321 177.638 176.300 0.028 0.000 1.069 68 R CA 0.126 56.239 56.100 0.022 0.000 0.959 68 R CB 1.059 31.364 30.300 0.009 0.000 0.987 68 R HN 0.910 nan 8.270 nan 0.000 0.446 69 G N 2.906 111.732 108.800 0.043 0.000 2.475 69 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.220 69 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.220 69 G C 0.977 175.901 174.900 0.039 0.000 1.125 69 G CA 0.995 46.128 45.100 0.056 0.000 0.755 69 G HN 0.782 nan 8.290 nan 0.000 0.565 70 D N 0.502 120.914 120.400 0.020 0.000 2.265 70 D HA -0.071 4.569 4.640 -0.001 0.000 0.208 70 D C 1.991 178.297 176.300 0.011 0.000 0.977 70 D CA 0.797 54.802 54.000 0.009 0.000 0.871 70 D CB -0.124 40.672 40.800 -0.008 0.000 0.925 70 D HN 0.306 nan 8.370 nan 0.000 0.485 71 N N -0.528 118.180 118.700 0.013 0.000 2.299 71 N HA 0.009 4.749 4.740 -0.001 0.000 0.187 71 N C -0.299 175.219 175.510 0.014 0.000 1.099 71 N CA 0.007 53.064 53.050 0.011 0.000 0.867 71 N CB 1.169 39.662 38.487 0.010 0.000 0.974 71 N HN 0.057 nan 8.380 nan 0.000 0.477 72 V N 2.124 122.049 119.914 0.019 0.000 2.508 72 V HA 0.130 4.250 4.120 -0.001 0.000 0.281 72 V C 1.619 177.721 176.094 0.014 0.000 1.041 72 V CA 0.017 62.328 62.300 0.018 0.000 1.016 72 V CB 1.242 33.080 31.823 0.025 0.000 0.984 72 V HN 0.058 nan 8.190 nan 0.000 0.478 73 I N 4.795 125.371 120.570 0.010 0.000 2.512 73 I HA 0.157 4.327 4.170 -0.001 0.000 0.247 73 I C 0.185 176.304 176.117 0.004 0.000 1.094 73 I CA 0.877 62.181 61.300 0.007 0.000 1.427 73 I CB 0.359 38.362 38.000 0.005 0.000 1.149 73 I HN 0.573 nan 8.210 nan 0.000 0.438 74 L N -1.485 119.739 121.223 0.002 0.000 2.622 74 L HA 0.632 4.971 4.340 -0.001 0.000 0.258 74 L C -1.264 175.603 176.870 -0.006 0.000 0.996 74 L CA -0.718 54.120 54.840 -0.004 0.000 0.858 74 L CB 1.709 43.765 42.059 -0.005 0.000 1.449 74 L HN -0.126 nan 8.230 nan 0.000 0.411 75 I N 1.143 121.704 120.570 -0.014 0.000 2.465 75 I HA 0.686 4.856 4.170 -0.001 0.000 0.291 75 I C -0.513 175.589 176.117 -0.024 0.000 1.014 75 I CA -0.537 60.752 61.300 -0.019 0.000 1.093 75 I CB 2.120 40.102 38.000 -0.031 0.000 1.267 75 I HN 0.742 nan 8.210 nan 0.000 0.431 76 S N 7.097 122.785 115.700 -0.019 0.000 2.707 76 S HA 0.566 5.035 4.470 -0.001 0.000 0.303 76 S C -2.731 171.858 174.600 -0.018 0.000 1.132 76 S CA -1.443 56.746 58.200 -0.019 0.000 1.046 76 S CB 1.505 64.697 63.200 -0.013 0.000 1.004 76 S HN 0.192 nan 8.310 nan 0.000 0.483 77 P HA 0.245 nan 4.420 nan 0.000 0.271 77 P C -0.572 176.720 177.300 -0.013 0.000 1.220 77 P CA -0.217 62.872 63.100 -0.019 0.000 0.768 77 P CB 0.472 32.157 31.700 -0.025 0.000 0.848 78 L N 0.000 121.218 121.223 -0.008 0.000 2.949 78 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 78 L CA 0.000 54.837 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