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_F 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 3.967 3.960 0.011 0.000 0.000 1 G C 0.000 174.965 174.900 0.108 0.000 0.000 1 G CA 0.000 45.156 45.100 0.093 0.000 0.000 2 A N 2.363 125.253 122.820 0.117 0.000 2.498 2 A HA 0.568 4.895 4.320 0.011 0.000 0.239 2 A C 1.021 178.604 177.584 -0.002 0.000 1.068 2 A CA 0.108 52.146 52.037 0.002 0.000 0.766 2 A CB -0.011 18.926 19.000 -0.104 0.000 1.003 2 A HN 0.782 nan 8.150 nan 0.000 0.497 3 M N 2.838 122.419 119.600 -0.032 0.000 2.260 3 M HA -0.035 4.451 4.480 0.011 0.000 0.348 3 M C 0.841 177.161 176.300 0.034 0.000 1.342 3 M CA 0.116 55.385 55.300 -0.051 0.000 1.040 3 M CB -0.095 32.411 32.600 -0.156 0.000 1.810 3 M HN 0.799 nan 8.290 nan 0.000 0.453 4 N N 2.317 121.041 118.700 0.039 0.000 2.454 4 N HA -0.080 4.667 4.740 0.011 0.000 0.260 4 N C 0.423 176.094 175.510 0.269 0.000 1.218 4 N CA 0.268 53.395 53.050 0.129 0.000 0.904 4 N CB 0.429 38.966 38.487 0.083 0.000 1.065 4 N HN 0.592 nan 8.380 nan 0.000 0.462 5 F N 4.118 124.153 119.950 0.141 0.000 2.147 5 F HA -0.176 4.359 4.527 0.014 0.000 0.301 5 F C 1.625 177.505 175.800 0.132 0.000 1.084 5 F CA 1.524 59.606 58.000 0.137 0.000 1.268 5 F CB 0.190 39.217 39.000 0.045 0.000 1.009 5 F HN 0.606 nan 8.300 nan 0.000 0.486 6 L N -0.394 120.954 121.223 0.208 0.000 2.592 6 L HA 0.234 4.581 4.340 0.011 0.000 0.227 6 L C 1.230 178.142 176.870 0.071 0.000 1.127 6 L CA 0.193 55.088 54.840 0.092 0.000 0.884 6 L CB -0.668 41.469 42.059 0.130 0.000 1.065 6 L HN 0.080 nan 8.230 nan 0.000 0.457 7 A N 0.445 123.322 122.820 0.095 0.000 3.037 7 A HA 0.112 4.439 4.320 0.011 0.000 0.272 7 A C 1.280 178.895 177.584 0.052 0.000 1.723 7 A CA -0.235 51.821 52.037 0.030 0.000 1.413 7 A CB -0.424 18.552 19.000 -0.040 0.000 1.112 7 A HN 0.392 nan 8.150 nan 0.000 0.606 8 E N 0.324 120.557 120.200 0.054 0.000 2.097 8 E HA -0.193 4.164 4.350 0.011 0.000 0.196 8 E C 1.524 178.142 176.600 0.030 0.000 1.000 8 E CA 1.944 58.374 56.400 0.050 0.000 0.804 8 E CB -0.208 29.493 29.700 0.002 0.000 0.740 8 E HN 0.682 nan 8.360 nan 0.000 0.454 9 T N 0.813 115.365 114.554 -0.005 0.000 2.746 9 T HA -0.159 4.197 4.350 0.011 0.000 0.267 9 T C 2.000 176.671 174.700 -0.048 0.000 1.039 9 T CA 1.270 63.356 62.100 -0.023 0.000 1.142 9 T CB -0.225 68.627 68.868 -0.027 0.000 0.866 9 T HN 0.295 nan 8.240 nan 0.000 0.444 10 A N 1.256 124.022 122.820 -0.090 0.000 1.898 10 A HA -0.165 4.162 4.320 0.011 0.000 0.216 10 A C 2.116 179.588 177.584 -0.186 0.000 1.181 10 A CA 1.316 53.256 52.037 -0.161 0.000 0.620 10 A CB -0.770 18.094 19.000 -0.227 0.000 0.819 10 A HN 0.514 nan 8.150 nan 0.000 0.442 11 H N -0.347 118.677 119.070 -0.077 0.000 2.387 11 H HA -0.049 4.512 4.556 0.008 0.000 0.299 11 H C 2.020 177.299 175.328 -0.082 0.000 1.090 11 H CA 1.796 57.800 56.048 -0.074 0.000 1.332 11 H CB -0.028 29.701 29.762 -0.055 0.000 1.386 11 H HN 0.334 nan 8.280 nan 0.000 0.516 12 K N 0.243 120.672 120.400 0.048 0.000 2.097 12 K HA -0.061 4.265 4.320 0.011 0.000 0.205 12 K C 2.332 178.911 176.600 -0.036 0.000 1.050 12 K CA 0.483 56.775 56.287 0.008 0.000 0.938 12 K CB -0.471 32.028 32.500 -0.001 0.000 0.718 12 K HN 0.009 nan 8.250 nan 0.000 0.442 13 V N 0.978 120.850 119.914 -0.069 0.000 2.295 13 V HA -0.234 3.892 4.120 0.011 0.000 0.246 13 V C 2.129 178.136 176.094 -0.145 0.000 1.049 13 V CA 1.635 63.879 62.300 -0.092 0.000 1.024 13 V CB -0.417 31.347 31.823 -0.099 0.000 0.648 13 V HN 0.234 nan 8.190 nan 0.000 0.447 14 L N -0.095 120.977 121.223 -0.251 0.000 2.056 14 L HA -0.102 4.245 4.340 0.011 0.000 0.207 14 L C 2.743 179.393 176.870 -0.365 0.000 1.078 14 L CA 1.428 55.971 54.840 -0.495 0.000 0.749 14 L CB -0.813 40.645 42.059 -1.002 0.000 0.901 14 L HN 0.356 nan 8.230 nan 0.000 0.433 15 A N 0.001 122.743 122.820 -0.130 0.000 1.902 15 A HA -0.212 4.115 4.320 0.011 0.000 0.217 15 A C 2.116 179.733 177.584 0.054 0.000 1.181 15 A CA 1.595 53.692 52.037 0.101 0.000 0.623 15 A CB -0.396 18.675 19.000 0.117 0.000 0.818 15 A HN 0.456 nan 8.150 nan 0.000 0.443 16 E N -0.166 120.034 120.200 -0.001 0.000 2.358 16 E HA -0.030 4.326 4.350 0.011 0.000 0.195 16 E C 1.738 178.336 176.600 -0.004 0.000 1.010 16 E CA 0.828 57.228 56.400 0.001 0.000 0.856 16 E CB -0.009 29.684 29.700 -0.011 0.000 0.795 16 E HN 0.558 nan 8.360 nan 0.000 0.504 17 S N 0.739 116.425 115.700 -0.024 0.000 2.501 17 S HA 0.015 4.491 4.470 0.011 0.000 0.220 17 S C 0.610 175.222 174.600 0.020 0.000 0.997 17 S CA -0.282 57.907 58.200 -0.019 0.000 0.919 17 S CB 0.069 63.234 63.200 -0.058 0.000 0.778 17 S HN 0.112 nan 8.310 nan 0.000 0.523 18 L N 3.474 124.735 121.223 0.062 0.000 2.540 18 L HA 0.065 4.411 4.340 0.011 0.000 0.276 18 L C 0.319 177.228 176.870 0.064 0.000 1.212 18 L CA 0.636 55.543 54.840 0.111 0.000 0.893 18 L CB -0.425 41.739 42.059 0.175 0.000 1.138 18 L HN 0.209 nan 8.230 nan 0.000 0.491 19 N N 2.114 120.848 118.700 0.057 0.000 2.782 19 N HA -0.249 4.498 4.740 0.011 0.000 0.251 19 N C -0.788 174.737 175.510 0.026 0.000 1.101 19 N CA 1.158 54.230 53.050 0.037 0.000 0.764 19 N CB -1.482 37.024 38.487 0.032 0.000 1.122 19 N HN 0.815 nan 8.380 nan 0.000 0.561 20 N N -0.560 118.155 118.700 0.025 0.000 2.509 20 N HA 0.591 5.338 4.740 0.011 0.000 0.280 20 N C -0.442 175.075 175.510 0.013 0.000 1.306 20 N CA -0.744 52.314 53.050 0.015 0.000 0.782 20 N CB 1.445 39.937 38.487 0.009 0.000 1.493 20 N HN -0.046 nan 8.380 nan 0.000 0.498 21 L N 1.540 122.767 121.223 0.007 0.000 2.380 21 L HA 0.466 4.813 4.340 0.011 0.000 0.273 21 L C -0.197 176.674 176.870 0.001 0.000 1.138 21 L CA -0.333 54.511 54.840 0.006 0.000 0.832 21 L CB 0.281 42.342 42.059 0.004 0.000 1.124 21 L HN 0.347 nan 8.230 nan 0.000 0.454 22 V N 1.723 121.639 119.914 0.002 0.000 3.159 22 V HA 0.708 4.835 4.120 0.011 0.000 0.308 22 V C -0.930 175.164 176.094 -0.001 0.000 1.190 22 V CA -1.084 61.215 62.300 -0.003 0.000 1.037 22 V CB 2.071 33.891 31.823 -0.005 0.000 1.060 22 V HN 0.574 nan 8.190 nan 0.000 0.437 23 L N 1.099 122.319 121.223 -0.005 0.000 2.362 23 L HA 1.007 5.354 4.340 0.011 0.000 0.271 23 L C -0.719 176.149 176.870 -0.004 0.000 1.002 23 L CA -0.854 53.984 54.840 -0.002 0.000 0.818 23 L CB 1.883 43.939 42.059 -0.004 0.000 1.298 23 L HN 0.523 nan 8.230 nan 0.000 0.420 24 V N 2.381 122.295 119.914 0.000 0.000 2.443 24 V HA 0.514 4.641 4.120 0.011 0.000 0.293 24 V C -0.256 175.839 176.094 0.002 0.000 1.021 24 V CA -0.716 61.584 62.300 0.001 0.000 0.848 24 V CB 1.454 33.281 31.823 0.008 0.000 0.998 24 V HN 0.699 nan 8.190 nan 0.000 0.424 25 K N 5.458 125.857 120.400 -0.001 0.000 2.234 25 K HA 0.639 4.966 4.320 0.011 0.000 0.282 25 K C -0.692 175.909 176.600 0.003 0.000 1.039 25 K CA -0.137 56.150 56.287 -0.000 0.000 0.928 25 K CB 1.784 34.282 32.500 -0.003 0.000 1.039 25 K HN 0.507 nan 8.250 nan 0.000 0.470 26 L N 1.637 122.862 121.223 0.004 0.000 2.286 26 L HA 0.449 4.796 4.340 0.011 0.000 0.265 26 L C 0.607 177.480 176.870 0.004 0.000 1.012 26 L CA -1.195 53.649 54.840 0.006 0.000 0.818 26 L CB 1.181 43.244 42.059 0.007 0.000 1.337 26 L HN 0.384 nan 8.230 nan 0.000 0.438 27 K N 0.171 120.574 120.400 0.005 0.000 2.336 27 K HA 0.248 4.575 4.320 0.011 0.000 0.262 27 K C 0.814 177.416 176.600 0.003 0.000 0.992 27 K CA 0.770 57.059 56.287 0.004 0.000 0.927 27 K CB 0.167 32.669 32.500 0.004 0.000 0.956 27 K HN 0.886 nan 8.250 nan 0.000 0.495 28 G N 1.688 110.489 108.800 0.002 0.000 2.160 28 G HA2 -0.317 3.649 3.960 0.011 0.000 0.251 28 G HA3 -0.317 3.649 3.960 0.011 0.000 0.251 28 G C -0.065 174.836 174.900 0.002 0.000 1.008 28 G CA 0.174 45.275 45.100 0.002 0.000 0.724 28 G HN 0.833 nan 8.290 nan 0.000 0.514 29 N N -1.272 117.428 118.700 0.001 0.000 2.727 29 N HA -0.154 4.593 4.740 0.011 0.000 0.249 29 N C 0.427 175.938 175.510 0.001 0.000 1.048 29 N CA 1.910 54.961 53.050 0.001 0.000 0.714 29 N CB -0.258 38.230 38.487 0.001 0.000 0.959 29 N HN 0.630 nan 8.380 nan 0.000 0.544 30 K N 1.064 121.465 120.400 0.002 0.000 2.168 30 K HA 0.553 4.880 4.320 0.011 0.000 0.239 30 K C 0.382 176.984 176.600 0.003 0.000 0.999 30 K CA -0.326 55.963 56.287 0.003 0.000 0.900 30 K CB 1.893 34.395 32.500 0.003 0.000 1.111 30 K HN 0.330 nan 8.250 nan 0.000 0.452 31 E N 0.202 120.404 120.200 0.003 0.000 2.363 31 E HA 0.374 4.730 4.350 0.011 0.000 0.281 31 E C -1.626 174.977 176.600 0.004 0.000 0.953 31 E CA -0.738 55.663 56.400 0.003 0.000 0.778 31 E CB 1.688 31.389 29.700 0.001 0.000 1.220 31 E HN 0.317 nan 8.360 nan 0.000 0.431 32 V N 0.474 120.391 119.914 0.005 0.000 3.040 32 V HA 0.806 4.933 4.120 0.011 0.000 0.312 32 V C -0.848 175.250 176.094 0.006 0.000 1.115 32 V CA -0.914 61.389 62.300 0.006 0.000 0.998 32 V CB 1.936 33.764 31.823 0.009 0.000 1.042 32 V HN 0.744 nan 8.190 nan 0.000 0.433 33 R N 1.027 121.531 120.500 0.006 0.000 2.725 33 R HA 0.918 5.264 4.340 0.011 0.000 0.277 33 R C -0.161 176.144 176.300 0.008 0.000 0.987 33 R CA -0.218 55.886 56.100 0.006 0.000 0.901 33 R CB 2.402 32.704 30.300 0.004 0.000 1.207 33 R HN 1.451 nan 8.270 nan 0.000 0.463 34 G N 1.123 109.929 108.800 0.010 0.000 2.320 34 G HA2 0.214 4.180 3.960 0.011 0.000 0.296 34 G HA3 0.214 4.180 3.960 0.011 0.000 0.296 34 G C -1.489 173.420 174.900 0.015 0.000 1.306 34 G CA -0.968 44.140 45.100 0.012 0.000 0.836 34 G HN 0.180 nan 8.290 nan 0.000 0.517 35 M N 0.929 120.539 119.600 0.017 0.000 2.146 35 M HA 0.323 4.809 4.480 0.011 0.000 0.352 35 M C -0.054 176.264 176.300 0.031 0.000 1.343 35 M CA -0.653 54.660 55.300 0.021 0.000 1.115 35 M CB 0.742 33.354 32.600 0.019 0.000 1.657 35 M HN 0.477 nan 8.290 nan 0.000 0.471 36 L N 6.057 127.302 121.223 0.038 0.000 2.418 36 L HA 0.138 4.485 4.340 0.011 0.000 0.274 36 L C 0.960 177.873 176.870 0.073 0.000 1.135 36 L CA 0.817 55.694 54.840 0.061 0.000 0.870 36 L CB 0.164 42.264 42.059 0.068 0.000 1.154 36 L HN 0.560 nan 8.230 nan 0.000 0.462 37 R N 2.206 122.749 120.500 0.072 0.000 2.394 37 R HA 0.347 4.694 4.340 0.011 0.000 0.220 37 R C -0.127 176.203 176.300 0.051 0.000 0.887 37 R CA 0.141 56.274 56.100 0.055 0.000 1.034 37 R CB 0.286 30.605 30.300 0.033 0.000 1.179 37 R HN 0.638 nan 8.270 nan 0.000 0.561 38 S N -0.123 115.623 115.700 0.077 0.000 2.543 38 S HA 0.586 5.062 4.470 0.011 0.000 0.274 38 S C -1.999 172.672 174.600 0.118 0.000 1.149 38 S CA -0.721 57.493 58.200 0.023 0.000 0.866 38 S CB 1.047 64.241 63.200 -0.011 0.000 1.111 38 S HN 0.201 nan 8.310 nan 0.000 0.457 39 Y N 0.952 121.268 120.300 0.027 0.000 2.592 39 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 39 Y C -1.242 174.682 175.900 0.040 0.000 1.136 39 Y CA -0.980 57.140 58.100 0.033 0.000 1.042 39 Y CB 0.600 39.077 38.460 0.029 0.000 1.325 39 Y HN 0.680 nan 8.280 nan 0.000 0.457 40 D N 0.017 120.534 120.400 0.194 0.000 2.732 40 D HA 0.149 4.796 4.640 0.011 0.000 0.292 40 D C 0.757 177.161 176.300 0.174 0.000 1.135 40 D CA -0.580 53.490 54.000 0.115 0.000 1.071 40 D CB 0.526 41.359 40.800 0.054 0.000 1.457 40 D HN 0.630 nan 8.370 nan 0.000 0.547 41 Q N -0.329 119.501 119.800 0.050 0.000 2.364 41 Q HA -0.193 4.154 4.340 0.011 0.000 0.209 41 Q C 0.157 176.065 176.000 -0.152 0.000 0.977 41 Q CA 1.489 57.265 55.803 -0.045 0.000 0.885 41 Q CB -0.534 28.126 28.738 -0.129 0.000 0.941 41 Q HN 0.587 nan 8.270 nan 0.000 0.464 42 H N 0.143 119.268 119.070 0.091 0.000 2.549 42 H HA 0.326 4.889 4.556 0.011 0.000 0.279 42 H C 0.439 175.802 175.328 0.058 0.000 1.018 42 H CA 0.340 56.425 56.048 0.061 0.000 1.175 42 H CB 0.261 30.052 29.762 0.049 0.000 1.485 42 H HN 0.247 nan 8.280 nan 0.000 0.543 43 M N 0.405 120.099 119.600 0.158 0.000 2.732 43 M HA -0.205 4.282 4.480 0.011 0.000 0.207 43 M C -0.706 175.670 176.300 0.126 0.000 0.513 43 M CA 0.247 55.623 55.300 0.128 0.000 0.652 43 M CB -1.218 31.428 32.600 0.076 0.000 2.410 43 M HN 0.170 nan 8.290 nan 0.000 0.660 44 N N 1.802 120.588 118.700 0.144 0.000 2.497 44 N HA 0.605 5.352 4.740 0.011 0.000 0.271 44 N C -0.429 175.146 175.510 0.107 0.000 1.142 44 N CA 0.367 53.481 53.050 0.107 0.000 0.965 44 N CB 0.812 39.360 38.487 0.102 0.000 1.077 44 N HN 0.386 nan 8.380 nan 0.000 0.462 45 L N 0.709 121.983 121.223 0.085 0.000 2.283 45 L HA 0.695 5.041 4.340 0.011 0.000 0.259 45 L C -0.360 176.547 176.870 0.062 0.000 1.027 45 L CA -1.155 53.740 54.840 0.090 0.000 0.828 45 L CB 1.833 43.944 42.059 0.086 0.000 1.380 45 L HN 0.013 nan 8.230 nan 0.000 0.425 46 V N 2.208 122.159 119.914 0.062 0.000 2.577 46 V HA 0.511 4.638 4.120 0.011 0.000 0.303 46 V C -0.549 175.572 176.094 0.045 0.000 1.042 46 V CA -0.339 61.986 62.300 0.043 0.000 0.872 46 V CB 2.164 34.007 31.823 0.032 0.000 0.998 46 V HN 0.452 nan 8.190 nan 0.000 0.423 47 L N 4.071 125.315 121.223 0.034 0.000 2.362 47 L HA 0.766 5.113 4.340 0.011 0.000 0.271 47 L C 0.100 176.983 176.870 0.023 0.000 1.002 47 L CA -0.404 54.454 54.840 0.030 0.000 0.818 47 L CB 2.470 44.544 42.059 0.026 0.000 1.298 47 L HN 0.763 nan 8.230 nan 0.000 0.420 48 S N -0.833 114.879 115.700 0.021 0.000 2.664 48 S HA 0.458 4.935 4.470 0.011 0.000 0.304 48 S C -0.308 174.300 174.600 0.014 0.000 1.099 48 S CA -0.655 57.555 58.200 0.016 0.000 1.003 48 S CB 1.786 64.995 63.200 0.015 0.000 1.092 48 S HN 0.701 nan 8.310 nan 0.000 0.525 49 D N 0.718 121.125 120.400 0.011 0.000 2.701 49 D HA -0.139 4.507 4.640 0.011 0.000 0.235 49 D C 0.300 176.605 176.300 0.009 0.000 1.155 49 D CA 1.396 55.401 54.000 0.009 0.000 0.649 49 D CB -1.781 39.024 40.800 0.009 0.000 1.050 49 D HN 0.782 nan 8.370 nan 0.000 0.425 50 S N -0.329 115.377 115.700 0.010 0.000 2.669 50 S HA 0.631 5.107 4.470 0.011 0.000 0.270 50 S C 0.151 174.756 174.600 0.008 0.000 1.225 50 S CA -0.613 57.593 58.200 0.010 0.000 0.991 50 S CB 2.519 65.726 63.200 0.012 0.000 0.987 50 S HN 0.315 nan 8.310 nan 0.000 0.552 51 E N -0.508 119.696 120.200 0.007 0.000 2.366 51 E HA 0.410 4.767 4.350 0.011 0.000 0.278 51 E C -1.461 175.142 176.600 0.006 0.000 0.923 51 E CA -0.921 55.483 56.400 0.006 0.000 0.761 51 E CB 1.390 31.093 29.700 0.005 0.000 1.231 51 E HN 0.749 nan 8.360 nan 0.000 0.443 52 E N 3.427 123.631 120.200 0.005 0.000 2.174 52 E HA 0.225 4.581 4.350 0.011 0.000 0.282 52 E C -0.409 176.193 176.600 0.004 0.000 0.992 52 E CA -0.831 55.572 56.400 0.005 0.000 0.803 52 E CB 0.802 30.504 29.700 0.005 0.000 1.090 52 E HN 0.398 nan 8.360 nan 0.000 0.396 53 I N 4.134 124.706 120.570 0.003 0.000 2.496 53 I HA 0.051 4.228 4.170 0.011 0.000 0.285 53 I C 0.704 176.822 176.117 0.002 0.000 1.080 53 I CA -0.164 61.138 61.300 0.002 0.000 1.404 53 I CB 0.693 38.694 38.000 0.002 0.000 1.403 53 I HN 0.611 nan 8.210 nan 0.000 0.539 54 Q N 3.217 123.018 119.800 0.002 0.000 2.199 54 Q HA 0.228 4.574 4.340 0.011 0.000 0.232 54 Q C 1.264 177.265 176.000 0.001 0.000 0.969 54 Q CA -0.351 55.453 55.803 0.002 0.000 0.925 54 Q CB 0.824 29.563 28.738 0.002 0.000 1.198 54 Q HN 0.665 nan 8.270 nan 0.000 0.494 55 S N 0.962 116.663 115.700 0.001 0.000 2.374 55 S HA -0.187 4.289 4.470 0.011 0.000 0.227 55 S C 0.923 175.524 174.600 0.001 0.000 1.037 55 S CA 2.141 60.342 58.200 0.001 0.000 1.024 55 S CB -0.213 62.988 63.200 0.001 0.000 0.861 55 S HN 0.678 nan 8.310 nan 0.000 0.456 56 D N -0.498 119.902 120.400 0.001 0.000 2.338 56 D HA 0.225 4.872 4.640 0.011 0.000 0.239 56 D C 1.331 177.631 176.300 0.000 0.000 1.095 56 D CA 0.872 54.872 54.000 0.000 0.000 0.888 56 D CB -0.891 39.910 40.800 0.001 0.000 0.899 56 D HN 0.576 nan 8.370 nan 0.000 0.525 57 G N -0.007 108.793 108.800 0.001 0.000 2.205 57 G HA2 -0.319 3.648 3.960 0.011 0.000 0.261 57 G HA3 -0.319 3.648 3.960 0.011 0.000 0.261 57 G C 0.497 175.398 174.900 0.001 0.000 0.980 57 G CA 0.586 45.687 45.100 0.000 0.000 0.632 57 G HN 0.871 nan 8.290 nan 0.000 0.533 58 S N -0.201 115.499 115.700 0.001 0.000 2.614 58 S HA 0.683 5.159 4.470 0.011 0.000 0.265 58 S C 0.520 175.121 174.600 0.002 0.000 1.303 58 S CA 0.356 58.556 58.200 0.001 0.000 1.000 58 S CB 2.000 65.200 63.200 0.001 0.000 0.935 58 S HN 1.712 nan 8.310 nan 0.000 0.551 59 G N 0.240 109.041 108.800 0.002 0.000 2.452 59 G HA2 0.567 4.534 3.960 0.011 0.000 0.324 59 G HA3 0.567 4.534 3.960 0.011 0.000 0.324 59 G C -1.295 173.607 174.900 0.003 0.000 1.214 59 G CA -1.014 44.087 45.100 0.002 0.000 0.947 59 G HN 0.674 nan 8.290 nan 0.000 0.478 60 K N 1.717 122.119 120.400 0.003 0.000 2.307 60 K HA 0.236 4.563 4.320 0.011 0.000 0.263 60 K C -0.168 176.434 176.600 0.004 0.000 0.973 60 K CA -0.626 55.663 56.287 0.003 0.000 0.846 60 K CB 2.245 34.747 32.500 0.003 0.000 1.100 60 K HN 0.381 nan 8.250 nan 0.000 0.438 61 K N 2.642 123.045 120.400 0.004 0.000 2.451 61 K HA 0.013 4.340 4.320 0.011 0.000 0.280 61 K C 0.377 176.980 176.600 0.005 0.000 1.020 61 K CA -0.006 56.284 56.287 0.005 0.000 1.008 61 K CB 0.487 32.990 32.500 0.004 0.000 0.917 61 K HN 0.283 nan 8.250 nan 0.000 0.478 62 L N 2.199 123.426 121.223 0.006 0.000 2.878 62 L HA 0.152 4.499 4.340 0.011 0.000 0.253 62 L C 1.114 177.988 176.870 0.007 0.000 1.135 62 L CA 0.948 55.792 54.840 0.006 0.000 0.943 62 L CB 0.064 42.127 42.059 0.007 0.000 1.307 62 L HN 1.117 nan 8.230 nan 0.000 0.545 63 G N -0.176 108.628 108.800 0.007 0.000 2.536 63 G HA2 -0.322 3.644 3.960 0.011 0.000 0.280 63 G HA3 -0.322 3.644 3.960 0.011 0.000 0.280 63 G C 0.197 175.103 174.900 0.009 0.000 1.152 63 G CA 0.163 45.268 45.100 0.008 0.000 0.970 63 G HN 0.145 nan 8.290 nan 0.000 0.549 64 T N 2.008 116.568 114.554 0.009 0.000 2.806 64 T HA 0.578 4.934 4.350 0.011 0.000 0.290 64 T C 0.421 175.128 174.700 0.012 0.000 0.966 64 T CA 0.739 62.846 62.100 0.011 0.000 1.060 64 T CB 0.628 69.503 68.868 0.010 0.000 0.927 64 T HN 1.148 nan 8.240 nan 0.000 0.485 65 I N -0.554 120.025 120.570 0.015 0.000 2.769 65 I HA 0.777 4.954 4.170 0.011 0.000 0.298 65 I C -1.187 174.941 176.117 0.019 0.000 1.128 65 I CA -1.413 59.896 61.300 0.015 0.000 1.031 65 I CB 2.096 40.105 38.000 0.015 0.000 1.235 65 I HN 0.204 nan 8.210 nan 0.000 0.423 66 V N 6.032 125.957 119.914 0.018 0.000 2.357 66 V HA 0.474 4.600 4.120 0.011 0.000 0.284 66 V C 0.079 176.186 176.094 0.023 0.000 1.018 66 V CA -0.324 61.990 62.300 0.022 0.000 0.841 66 V CB 1.457 33.291 31.823 0.019 0.000 0.991 66 V HN 0.518 nan 8.190 nan 0.000 0.437 67 I N 4.832 125.420 120.570 0.030 0.000 2.336 67 I HA 0.482 4.658 4.170 0.011 0.000 0.292 67 I C 0.487 176.624 176.117 0.034 0.000 0.991 67 I CA -0.548 60.769 61.300 0.029 0.000 1.227 67 I CB 1.356 39.375 38.000 0.031 0.000 1.366 67 I HN 0.502 nan 8.210 nan 0.000 0.466 68 R N 3.824 124.339 120.500 0.026 0.000 2.316 68 R HA 0.180 4.527 4.340 0.011 0.000 0.314 68 R C 1.340 177.660 176.300 0.033 0.000 1.069 68 R CA 0.133 56.248 56.100 0.026 0.000 0.959 68 R CB 1.042 31.350 30.300 0.013 0.000 0.987 68 R HN 0.915 nan 8.270 nan 0.000 0.446 69 G N 3.206 112.036 108.800 0.050 0.000 2.475 69 G HA2 -0.300 3.667 3.960 0.011 0.000 0.220 69 G HA3 -0.300 3.667 3.960 0.011 0.000 0.220 69 G C 0.952 175.879 174.900 0.044 0.000 1.125 69 G CA 0.580 45.718 45.100 0.063 0.000 0.755 69 G HN 0.717 nan 8.290 nan 0.000 0.565 70 D N 0.548 120.963 120.400 0.025 0.000 2.265 70 D HA -0.071 4.576 4.640 0.011 0.000 0.208 70 D C 1.789 178.097 176.300 0.014 0.000 0.977 70 D CA 0.579 54.588 54.000 0.014 0.000 0.871 70 D CB -0.039 40.759 40.800 -0.003 0.000 0.925 70 D HN 0.310 nan 8.370 nan 0.000 0.485 71 N N -0.156 118.553 118.700 0.016 0.000 2.353 71 N HA -0.018 4.729 4.740 0.011 0.000 0.185 71 N C 0.147 175.666 175.510 0.014 0.000 1.098 71 N CA 0.028 53.085 53.050 0.013 0.000 0.872 71 N CB 1.333 39.827 38.487 0.011 0.000 0.970 71 N HN 0.002 nan 8.380 nan 0.000 0.467 72 V N 2.509 122.435 119.914 0.019 0.000 2.488 72 V HA 0.080 4.207 4.120 0.011 0.000 0.277 72 V C 1.515 177.616 176.094 0.011 0.000 1.046 72 V CA -0.076 62.234 62.300 0.017 0.000 0.986 72 V CB 1.386 33.223 31.823 0.024 0.000 0.989 72 V HN 0.048 nan 8.190 nan 0.000 0.475 73 I N 4.812 125.385 120.570 0.006 0.000 2.685 73 I HA 0.217 4.394 4.170 0.011 0.000 0.251 73 I C 0.271 176.386 176.117 -0.004 0.000 1.102 73 I CA 1.250 62.551 61.300 0.001 0.000 1.442 73 I CB 0.062 38.062 38.000 -0.000 0.000 1.194 73 I HN 0.593 nan 8.210 nan 0.000 0.448 74 L N -1.290 119.929 121.223 -0.006 0.000 2.622 74 L HA 0.639 4.985 4.340 0.011 0.000 0.258 74 L C -1.138 175.722 176.870 -0.016 0.000 0.996 74 L CA -0.738 54.093 54.840 -0.015 0.000 0.858 74 L CB 1.965 44.014 42.059 -0.016 0.000 1.449 74 L HN -0.094 nan 8.230 nan 0.000 0.411 75 I N 0.986 121.540 120.570 -0.027 0.000 2.545 75 I HA 0.738 4.915 4.170 0.011 0.000 0.292 75 I C -0.465 175.630 176.117 -0.037 0.000 1.040 75 I CA -0.555 60.727 61.300 -0.031 0.000 1.068 75 I CB 2.117 40.090 38.000 -0.044 0.000 1.251 75 I HN 0.739 nan 8.210 nan 0.000 0.424 76 S N 6.455 122.137 115.700 -0.029 0.000 2.614 76 S HA 0.586 5.062 4.470 0.011 0.000 0.288 76 S C -2.782 171.802 174.600 -0.025 0.000 1.137 76 S CA -1.427 56.756 58.200 -0.029 0.000 0.992 76 S CB 1.805 64.992 63.200 -0.021 0.000 1.026 76 S HN 0.182 nan 8.310 nan 0.000 0.486 77 P HA 0.320 nan 4.420 nan 0.000 0.271 77 P C -1.046 176.245 177.300 -0.015 0.000 1.216 77 P CA -0.326 62.760 63.100 -0.023 0.000 0.771 77 P CB 0.532 32.216 31.700 -0.027 0.000 0.864 78 L N 0.000 121.217 121.223 -0.010 0.000 2.949 78 L HA 0.000 4.347 4.340 0.011 0.000 0.249 78 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 78 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502