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 1h64_1_V DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.596 176.600 -0.007 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 4 R N 1.967 122.462 120.500 -0.008 0.000 2.734 4 R HA 0.166 4.506 4.340 0.001 0.000 0.266 4 R C -1.824 174.464 176.300 -0.020 0.000 1.044 4 R CA -1.002 55.091 56.100 -0.012 0.000 1.128 4 R CB 0.194 30.487 30.300 -0.011 0.000 1.010 4 R HN -0.037 nan 8.270 nan 0.000 0.461 5 P HA -0.249 nan 4.420 nan 0.000 0.217 5 P C 1.071 178.333 177.300 -0.064 0.000 1.158 5 P CA 1.269 64.346 63.100 -0.037 0.000 0.887 5 P CB 0.139 31.822 31.700 -0.028 0.000 0.792 6 L N -0.579 120.611 121.223 -0.055 0.000 2.131 6 L HA -0.151 4.189 4.340 0.001 0.000 0.210 6 L C 1.789 178.622 176.870 -0.063 0.000 1.092 6 L CA 1.970 56.764 54.840 -0.078 0.000 0.759 6 L CB -1.619 40.425 42.059 -0.024 0.000 0.903 6 L HN 0.078 nan 8.230 nan 0.000 0.435 7 D N -0.306 120.080 120.400 -0.024 0.000 2.097 7 D HA -0.135 4.506 4.640 0.001 0.000 0.195 7 D C 2.345 178.649 176.300 0.006 0.000 0.989 7 D CA 0.993 55.001 54.000 0.013 0.000 0.827 7 D CB -0.025 40.780 40.800 0.008 0.000 0.966 7 D HN 0.131 nan 8.370 nan 0.000 0.456 8 V N 1.761 121.656 119.914 -0.032 0.000 2.343 8 V HA -0.214 3.907 4.120 0.001 0.000 0.247 8 V C 2.461 178.502 176.094 -0.089 0.000 1.051 8 V CA 1.008 63.281 62.300 -0.045 0.000 1.036 8 V CB -0.250 31.546 31.823 -0.044 0.000 0.654 8 V HN 0.173 nan 8.190 nan 0.000 0.451 9 I N -0.038 120.433 120.570 -0.165 0.000 2.252 9 I HA -0.189 3.982 4.170 0.001 0.000 0.245 9 I C 2.418 178.334 176.117 -0.335 0.000 1.102 9 I CA 1.938 63.058 61.300 -0.300 0.000 1.385 9 I CB -1.466 36.228 38.000 -0.510 0.000 1.064 9 I HN 0.433 nan 8.210 nan 0.000 0.414 10 H N 1.354 120.220 119.070 -0.340 0.000 2.387 10 H HA -0.125 4.431 4.556 0.001 0.000 0.299 10 H C 2.360 177.692 175.328 0.008 0.000 1.090 10 H CA 1.788 57.796 56.048 -0.067 0.000 1.332 10 H CB -0.069 29.736 29.762 0.072 0.000 1.386 10 H HN 0.094 nan 8.280 nan 0.000 0.516 11 R N -0.443 120.020 120.500 -0.062 0.000 2.280 11 R HA 0.028 4.369 4.340 0.001 0.000 0.207 11 R C 1.142 177.389 176.300 -0.088 0.000 1.043 11 R CA 1.015 57.072 56.100 -0.073 0.000 1.006 11 R CB 0.182 30.478 30.300 -0.007 0.000 0.885 11 R HN 0.211 nan 8.270 nan 0.000 0.467 12 S N 0.195 115.838 115.700 -0.095 0.000 2.575 12 S HA 0.176 4.647 4.470 0.001 0.000 0.215 12 S C 0.291 174.856 174.600 -0.058 0.000 0.966 12 S CA -0.303 57.857 58.200 -0.067 0.000 0.911 12 S CB 0.166 63.329 63.200 -0.062 0.000 0.780 12 S HN 0.206 nan 8.310 nan 0.000 0.514 13 L N 2.486 123.659 121.223 -0.084 0.000 2.525 13 L HA -0.004 4.337 4.340 0.001 0.000 0.278 13 L C 0.916 177.764 176.870 -0.037 0.000 1.218 13 L CA 0.260 55.072 54.840 -0.046 0.000 0.878 13 L CB 0.062 42.067 42.059 -0.089 0.000 1.127 13 L HN 0.148 nan 8.230 nan 0.000 0.492 14 D N 0.569 120.962 120.400 -0.012 0.000 3.046 14 D HA -0.178 4.463 4.640 0.001 0.000 0.210 14 D C 0.046 176.343 176.300 -0.005 0.000 1.124 14 D CA 1.325 55.321 54.000 -0.007 0.000 0.986 14 D CB -0.197 40.596 40.800 -0.012 0.000 1.118 14 D HN 0.497 nan 8.370 nan 0.000 0.416 15 K N 0.188 120.583 120.400 -0.007 0.000 2.139 15 K HA 0.412 4.733 4.320 0.001 0.000 0.243 15 K C -0.368 176.235 176.600 0.006 0.000 0.983 15 K CA -0.805 55.480 56.287 -0.004 0.000 0.890 15 K CB 1.070 33.564 32.500 -0.011 0.000 1.090 15 K HN -0.007 nan 8.250 nan 0.000 0.445 16 D N 1.200 121.606 120.400 0.011 0.000 2.308 16 D HA 0.230 4.871 4.640 0.001 0.000 0.251 16 D C -0.851 175.461 176.300 0.021 0.000 1.127 16 D CA -0.355 53.657 54.000 0.021 0.000 0.876 16 D CB 0.848 41.662 40.800 0.023 0.000 1.176 16 D HN 0.266 nan 8.370 nan 0.000 0.446 17 V N 1.514 121.447 119.914 0.031 0.000 3.102 17 V HA 0.680 4.801 4.120 0.001 0.000 0.312 17 V C -1.262 174.865 176.094 0.054 0.000 1.135 17 V CA -1.190 61.128 62.300 0.031 0.000 1.022 17 V CB 1.666 33.501 31.823 0.021 0.000 1.056 17 V HN 0.483 nan 8.190 nan 0.000 0.436 18 L N 2.812 124.067 121.223 0.053 0.000 2.316 18 L HA 0.729 5.070 4.340 0.001 0.000 0.280 18 L C -0.700 176.221 176.870 0.085 0.000 1.006 18 L CA -0.170 54.714 54.840 0.074 0.000 0.836 18 L CB 1.412 43.503 42.059 0.053 0.000 1.221 18 L HN 0.622 nan 8.230 nan 0.000 0.418 19 V N 7.016 127.012 119.914 0.136 0.000 2.334 19 V HA 0.344 4.465 4.120 0.001 0.000 0.267 19 V C 0.486 176.681 176.094 0.168 0.000 1.040 19 V CA -0.314 62.072 62.300 0.145 0.000 0.866 19 V CB 0.681 32.609 31.823 0.175 0.000 1.019 19 V HN 0.603 nan 8.190 nan 0.000 0.468 20 I N 6.289 126.925 120.570 0.110 0.000 2.352 20 I HA 0.290 4.461 4.170 0.001 0.000 0.290 20 I C 0.116 176.292 176.117 0.099 0.000 1.036 20 I CA 0.054 61.414 61.300 0.100 0.000 1.336 20 I CB 0.710 38.749 38.000 0.065 0.000 1.407 20 I HN 0.389 nan 8.210 nan 0.000 0.497 21 L N 6.233 127.525 121.223 0.116 0.000 2.400 21 L HA 0.370 4.711 4.340 0.001 0.000 0.264 21 L C 0.798 177.697 176.870 0.048 0.000 1.061 21 L CA -1.010 53.868 54.840 0.063 0.000 0.799 21 L CB 0.643 42.696 42.059 -0.011 0.000 1.240 21 L HN 0.504 nan 8.230 nan 0.000 0.461 22 K N 1.611 122.017 120.400 0.010 0.000 3.358 22 K HA 0.061 4.381 4.320 0.001 0.000 0.297 22 K C -0.237 176.382 176.600 0.031 0.000 1.064 22 K CA 0.245 56.541 56.287 0.015 0.000 1.144 22 K CB -0.063 32.435 32.500 -0.003 0.000 1.289 22 K HN 0.316 nan 8.250 nan 0.000 0.372 23 K N -0.805 119.642 120.400 0.077 0.000 2.612 23 K HA 0.061 4.381 4.320 0.001 0.000 0.177 23 K C 0.543 177.227 176.600 0.139 0.000 1.333 23 K CA 0.432 56.792 56.287 0.122 0.000 1.120 23 K CB 1.262 33.878 32.500 0.194 0.000 1.121 23 K HN 0.427 nan 8.250 nan 0.000 0.556 24 G N 1.891 110.755 108.800 0.106 0.000 2.166 24 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 24 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 24 G C -0.153 174.797 174.900 0.083 0.000 0.986 24 G CA 0.482 45.624 45.100 0.069 0.000 0.683 24 G HN 0.261 nan 8.290 nan 0.000 0.527 25 F N 1.914 121.833 119.950 -0.051 0.000 2.404 25 F HA 0.640 5.168 4.527 0.001 0.000 0.345 25 F C 0.407 176.133 175.800 -0.124 0.000 1.110 25 F CA -1.218 56.721 58.000 -0.102 0.000 1.130 25 F CB 0.900 39.847 39.000 -0.088 0.000 1.129 25 F HN 0.261 nan 8.300 nan 0.000 0.500 26 E N 4.720 124.970 120.200 0.083 0.000 2.369 26 E HA 0.443 4.793 4.350 0.001 0.000 0.270 26 E C -1.710 174.816 176.600 -0.124 0.000 0.909 26 E CA -0.807 55.623 56.400 0.050 0.000 0.775 26 E CB 2.575 32.290 29.700 0.025 0.000 1.270 26 E HN 0.439 nan 8.360 nan 0.000 0.445 27 F N 0.611 120.654 119.950 0.155 0.000 2.540 27 F HA 0.527 5.055 4.527 0.001 0.000 0.317 27 F C -0.098 175.749 175.800 0.078 0.000 1.104 27 F CA -0.845 57.229 58.000 0.124 0.000 0.913 27 F CB 2.153 41.212 39.000 0.098 0.000 1.170 27 F HN 0.123 nan 8.300 nan 0.000 0.450 28 R N 1.455 122.122 120.500 0.278 0.000 2.561 28 R HA 0.823 5.163 4.340 0.001 0.000 0.297 28 R C -0.593 175.802 176.300 0.159 0.000 0.969 28 R CA -0.483 55.715 56.100 0.165 0.000 0.879 28 R CB 1.948 32.312 30.300 0.107 0.000 1.178 28 R HN 0.883 nan 8.270 nan 0.000 0.445 29 G N 1.519 110.385 108.800 0.110 0.000 2.428 29 G HA2 0.216 4.176 3.960 0.001 0.000 0.304 29 G HA3 0.216 4.176 3.960 0.001 0.000 0.304 29 G C -1.736 173.197 174.900 0.055 0.000 1.303 29 G CA -1.008 44.145 45.100 0.087 0.000 0.825 29 G HN 0.477 nan 8.290 nan 0.000 0.484 30 R N -0.016 120.510 120.500 0.044 0.000 2.221 30 R HA 0.514 4.854 4.340 0.001 0.000 0.327 30 R C -0.544 175.770 176.300 0.024 0.000 1.033 30 R CA -0.667 55.451 56.100 0.029 0.000 0.887 30 R CB 0.842 31.157 30.300 0.026 0.000 1.057 30 R HN 0.440 nan 8.270 nan 0.000 0.455 31 L N 7.652 128.887 121.223 0.021 0.000 2.456 31 L HA 0.167 4.508 4.340 0.001 0.000 0.277 31 L C 0.470 177.360 176.870 0.033 0.000 1.124 31 L CA 0.580 55.436 54.840 0.027 0.000 0.880 31 L CB 0.638 42.712 42.059 0.024 0.000 1.192 31 L HN 0.816 nan 8.230 nan 0.000 0.463 32 I N 1.760 122.350 120.570 0.033 0.000 4.154 32 I HA 0.655 4.826 4.170 0.001 0.000 0.334 32 I C 0.594 176.730 176.117 0.033 0.000 1.371 32 I CA 0.007 61.322 61.300 0.026 0.000 1.110 32 I CB 0.158 38.164 38.000 0.011 0.000 1.085 32 I HN 0.602 nan 8.210 nan 0.000 0.398 33 G N 0.904 109.744 108.800 0.068 0.000 2.523 33 G HA2 0.567 4.527 3.960 0.001 0.000 0.291 33 G HA3 0.567 4.527 3.960 0.001 0.000 0.291 33 G C -1.856 173.135 174.900 0.152 0.000 1.450 33 G CA -0.352 44.772 45.100 0.041 0.000 0.790 33 G HN 0.376 nan 8.290 nan 0.000 0.496 34 Y N -1.115 119.181 120.300 -0.005 0.000 2.814 34 Y HA 0.718 5.268 4.550 0.000 0.000 0.348 34 Y C -1.658 174.234 175.900 -0.012 0.000 1.245 34 Y CA -0.935 57.160 58.100 -0.008 0.000 1.086 34 Y CB 0.898 39.358 38.460 0.001 0.000 1.373 34 Y HN 0.906 nan 8.280 nan 0.000 0.451 35 D N 0.257 120.768 120.400 0.184 0.000 2.636 35 D HA 0.293 4.933 4.640 0.001 0.000 0.275 35 D C 0.128 176.480 176.300 0.086 0.000 1.130 35 D CA -0.635 53.382 54.000 0.028 0.000 1.031 35 D CB 1.192 41.967 40.800 -0.041 0.000 1.451 35 D HN 0.714 nan 8.370 nan 0.000 0.505 36 I N -0.020 120.467 120.570 -0.139 0.000 2.567 36 I HA -0.171 4.000 4.170 0.001 0.000 0.257 36 I C 1.046 177.045 176.117 -0.197 0.000 1.184 36 I CA 1.494 62.684 61.300 -0.183 0.000 1.451 36 I CB -0.438 37.392 38.000 -0.282 0.000 1.089 36 I HN 0.355 nan 8.210 nan 0.000 0.441 37 H N 1.079 120.182 119.070 0.054 0.000 2.539 37 H HA 0.274 4.830 4.556 0.001 0.000 0.267 37 H C 1.119 176.467 175.328 0.033 0.000 0.982 37 H CA 0.380 56.447 56.048 0.032 0.000 1.146 37 H CB -0.023 29.750 29.762 0.017 0.000 1.382 37 H HN 0.307 nan 8.280 nan 0.000 0.577 38 L N 0.335 121.625 121.223 0.111 0.000 4.140 38 L HA -0.226 4.115 4.340 0.001 0.000 0.406 38 L C -0.408 176.513 176.870 0.085 0.000 1.175 38 L CA 0.035 54.925 54.840 0.083 0.000 0.939 38 L CB -1.580 40.506 42.059 0.045 0.000 2.105 38 L HN 0.289 nan 8.230 nan 0.000 0.803 39 N N 0.883 119.648 118.700 0.109 0.000 2.530 39 N HA 0.583 5.323 4.740 0.001 0.000 0.273 39 N C 0.079 175.635 175.510 0.076 0.000 1.173 39 N CA 0.189 53.280 53.050 0.069 0.000 0.967 39 N CB 1.939 40.470 38.487 0.072 0.000 1.109 39 N HN 0.199 nan 8.380 nan 0.000 0.453 40 V N -1.374 118.557 119.914 0.028 0.000 3.040 40 V HA 0.693 4.814 4.120 0.001 0.000 0.312 40 V C -0.469 175.613 176.094 -0.019 0.000 1.115 40 V CA -0.879 61.446 62.300 0.041 0.000 0.998 40 V CB 1.878 33.718 31.823 0.028 0.000 1.042 40 V HN 0.211 nan 8.190 nan 0.000 0.433 41 V N 4.036 123.950 119.914 0.000 0.000 2.448 41 V HA 0.595 4.715 4.120 0.001 0.000 0.295 41 V C -0.226 175.850 176.094 -0.029 0.000 1.025 41 V CA -0.408 61.870 62.300 -0.035 0.000 0.859 41 V CB 1.340 33.151 31.823 -0.020 0.000 0.988 41 V HN 0.819 nan 8.190 nan 0.000 0.431 42 L N 3.671 124.858 121.223 -0.061 0.000 2.354 42 L HA 0.941 5.282 4.340 0.001 0.000 0.269 42 L C 0.056 176.921 176.870 -0.008 0.000 1.005 42 L CA -0.698 54.124 54.840 -0.030 0.000 0.819 42 L CB 2.082 44.112 42.059 -0.047 0.000 1.311 42 L HN 0.720 nan 8.230 nan 0.000 0.423 43 A N 0.462 123.294 122.820 0.020 0.000 2.356 43 A HA 0.581 4.901 4.320 0.001 0.000 0.323 43 A C -0.557 177.061 177.584 0.058 0.000 1.119 43 A CA -0.425 51.634 52.037 0.036 0.000 0.790 43 A CB 0.843 19.859 19.000 0.026 0.000 1.273 43 A HN 0.876 nan 8.150 nan 0.000 0.452 44 D N -0.506 119.937 120.400 0.072 0.000 2.735 44 D HA -0.154 4.486 4.640 0.001 0.000 0.235 44 D C 0.320 176.686 176.300 0.110 0.000 1.175 44 D CA 1.469 55.517 54.000 0.080 0.000 0.683 44 D CB -1.257 39.576 40.800 0.055 0.000 1.008 44 D HN 1.009 nan 8.370 nan 0.000 0.416 45 A N 0.762 123.681 122.820 0.164 0.000 2.293 45 A HA 0.564 4.885 4.320 0.001 0.000 0.302 45 A C 0.395 178.165 177.584 0.310 0.000 1.119 45 A CA -0.361 51.813 52.037 0.228 0.000 0.823 45 A CB 1.212 20.339 19.000 0.212 0.000 1.097 45 A HN 0.164 nan 8.150 nan 0.000 0.491 46 E N 0.995 121.377 120.200 0.303 0.000 2.234 46 E HA 0.369 4.720 4.350 0.001 0.000 0.266 46 E C -1.040 175.726 176.600 0.276 0.000 0.877 46 E CA -0.410 56.138 56.400 0.248 0.000 0.758 46 E CB 2.192 31.965 29.700 0.123 0.000 1.170 46 E HN 0.715 nan 8.360 nan 0.000 0.415 47 M N 4.067 123.789 119.600 0.204 0.000 2.080 47 M HA 0.328 4.808 4.480 0.001 0.000 0.350 47 M C -1.474 174.713 176.300 -0.188 0.000 1.173 47 M CA -0.667 54.579 55.300 -0.090 0.000 1.052 47 M CB 0.329 32.916 32.600 -0.021 0.000 1.577 47 M HN 0.444 nan 8.290 nan 0.000 0.455 48 I N 5.117 125.533 120.570 -0.257 0.000 2.306 48 I HA 0.261 4.432 4.170 0.001 0.000 0.288 48 I C -0.167 175.749 176.117 -0.336 0.000 1.036 48 I CA 0.085 61.256 61.300 -0.215 0.000 1.221 48 I CB 1.388 39.322 38.000 -0.110 0.000 1.385 48 I HN 0.620 nan 8.210 nan 0.000 0.472 49 Q N 5.380 124.981 119.800 -0.331 0.000 2.368 49 Q HA 0.276 4.616 4.340 0.001 0.000 0.263 49 Q C -0.427 175.454 176.000 -0.198 0.000 1.009 49 Q CA -0.358 55.229 55.803 -0.360 0.000 0.818 49 Q CB 0.645 29.133 28.738 -0.416 0.000 1.239 49 Q HN 0.605 nan 8.270 nan 0.000 0.464 50 D N 3.250 123.560 120.400 -0.151 0.000 2.772 50 D HA -0.206 4.434 4.640 0.001 0.000 0.233 50 D C 0.588 176.843 176.300 -0.074 0.000 1.143 50 D CA 1.993 55.938 54.000 -0.091 0.000 0.700 50 D CB -1.101 39.652 40.800 -0.079 0.000 1.076 50 D HN 1.098 nan 8.370 nan 0.000 0.430 51 G N -0.937 107.817 108.800 -0.077 0.000 2.176 51 G HA2 -0.305 3.655 3.960 0.001 0.000 0.253 51 G HA3 -0.305 3.655 3.960 0.001 0.000 0.253 51 G C 0.146 175.012 174.900 -0.057 0.000 0.979 51 G CA 0.465 45.532 45.100 -0.056 0.000 0.641 51 G HN 0.582 nan 8.290 nan 0.000 0.530 52 E N -0.712 119.442 120.200 -0.077 0.000 2.256 52 E HA 0.640 4.990 4.350 0.001 0.000 0.267 52 E C -0.012 176.538 176.600 -0.083 0.000 0.892 52 E CA -0.655 55.704 56.400 -0.069 0.000 0.775 52 E CB 2.042 31.702 29.700 -0.066 0.000 1.207 52 E HN 0.264 nan 8.360 nan 0.000 0.420 53 V N 4.684 124.562 119.914 -0.059 0.000 2.372 53 V HA 0.074 4.194 4.120 0.001 0.000 0.261 53 V C 1.030 177.087 176.094 -0.062 0.000 1.055 53 V CA 0.065 62.333 62.300 -0.054 0.000 0.930 53 V CB 0.594 32.402 31.823 -0.025 0.000 1.031 53 V HN 0.674 nan 8.190 nan 0.000 0.479 54 V N 1.610 121.473 119.914 -0.085 0.000 3.590 54 V HA 0.457 4.578 4.120 0.001 0.000 0.265 54 V C 0.545 176.602 176.094 -0.061 0.000 1.239 54 V CA 0.592 62.844 62.300 -0.080 0.000 1.117 54 V CB -0.223 31.531 31.823 -0.115 0.000 0.818 54 V HN 0.649 nan 8.190 nan 0.000 0.451 55 K N 0.597 120.970 120.400 -0.044 0.000 2.575 55 K HA 0.640 4.961 4.320 0.001 0.000 0.279 55 K C -1.335 175.214 176.600 -0.084 0.000 0.969 55 K CA -0.435 55.800 56.287 -0.086 0.000 0.868 55 K CB 2.961 35.448 32.500 -0.021 0.000 1.457 55 K HN 0.226 nan 8.250 nan 0.000 0.426 56 R N 1.089 121.416 120.500 -0.288 0.000 2.673 56 R HA 0.525 4.865 4.340 0.001 0.000 0.281 56 R C -1.225 174.838 176.300 -0.394 0.000 0.991 56 R CA -0.803 55.203 56.100 -0.156 0.000 0.896 56 R CB 1.702 31.960 30.300 -0.069 0.000 1.201 56 R HN 0.493 nan 8.270 nan 0.000 0.457 57 Y N -1.062 119.288 120.300 0.084 0.000 2.512 57 Y HA 0.352 4.902 4.550 0.001 0.000 0.348 57 Y C 1.161 177.085 175.900 0.040 0.000 0.990 57 Y CA -0.823 57.314 58.100 0.061 0.000 1.033 57 Y CB 2.046 40.544 38.460 0.064 0.000 1.259 57 Y HN 0.809 nan 8.280 nan 0.000 0.461 58 G N 0.837 109.738 108.800 0.169 0.000 2.396 58 G HA2 0.004 3.965 3.960 0.001 0.000 0.214 58 G HA3 0.004 3.965 3.960 0.001 0.000 0.214 58 G C -0.033 174.924 174.900 0.095 0.000 1.166 58 G CA 0.689 45.850 45.100 0.101 0.000 0.793 58 G HN 0.368 nan 8.290 nan 0.000 0.533 59 K N -0.729 119.734 120.400 0.105 0.000 2.550 59 K HA 0.648 4.968 4.320 0.001 0.000 0.252 59 K C -2.005 174.600 176.600 0.007 0.000 0.943 59 K CA -0.606 55.709 56.287 0.045 0.000 0.806 59 K CB 1.754 34.269 32.500 0.025 0.000 1.289 59 K HN 0.033 nan 8.250 nan 0.000 0.435 60 I N 4.119 124.639 120.570 -0.083 0.000 2.644 60 I HA 0.454 4.624 4.170 0.001 0.000 0.291 60 I C -1.423 174.555 176.117 -0.232 0.000 1.180 60 I CA -1.021 60.146 61.300 -0.222 0.000 1.040 60 I CB 1.884 39.592 38.000 -0.487 0.000 1.255 60 I HN 0.377 nan 8.210 nan 0.000 0.422 61 V N 8.080 127.872 119.914 -0.204 0.000 2.364 61 V HA 0.429 4.549 4.120 0.001 0.000 0.272 61 V C 0.114 176.078 176.094 -0.216 0.000 1.036 61 V CA -0.295 61.907 62.300 -0.163 0.000 0.880 61 V CB 1.168 32.932 31.823 -0.098 0.000 0.991 61 V HN 0.431 nan 8.190 nan 0.000 0.460 62 I N 5.309 125.747 120.570 -0.219 0.000 2.354 62 I HA 0.469 4.639 4.170 0.001 0.000 0.292 62 I C 0.511 176.563 176.117 -0.108 0.000 0.989 62 I CA -0.611 60.554 61.300 -0.225 0.000 1.188 62 I CB 1.353 39.172 38.000 -0.301 0.000 1.342 62 I HN 0.489 nan 8.210 nan 0.000 0.457 63 R N 3.718 124.168 120.500 -0.084 0.000 2.442 63 R HA 0.146 4.486 4.340 0.001 0.000 0.291 63 R C 1.362 177.650 176.300 -0.020 0.000 1.069 63 R CA 0.045 56.121 56.100 -0.039 0.000 1.022 63 R CB 0.746 31.021 30.300 -0.042 0.000 0.976 63 R HN 0.920 nan 8.270 nan 0.000 0.443 64 G N 2.083 110.890 108.800 0.013 0.000 2.450 64 G HA2 -0.301 3.660 3.960 0.001 0.000 0.220 64 G HA3 -0.301 3.660 3.960 0.001 0.000 0.220 64 G C 1.035 175.943 174.900 0.012 0.000 1.130 64 G CA 0.458 45.574 45.100 0.025 0.000 0.760 64 G HN 0.708 nan 8.290 nan 0.000 0.557 65 D N 0.845 121.246 120.400 0.000 0.000 2.190 65 D HA -0.117 4.524 4.640 0.001 0.000 0.200 65 D C 1.546 177.838 176.300 -0.014 0.000 0.992 65 D CA 0.837 54.832 54.000 -0.010 0.000 0.854 65 D CB -0.049 40.737 40.800 -0.024 0.000 0.936 65 D HN 0.247 nan 8.370 nan 0.000 0.462 66 N N -0.178 118.510 118.700 -0.021 0.000 2.280 66 N HA 0.004 4.744 4.740 0.001 0.000 0.192 66 N C -0.059 175.444 175.510 -0.013 0.000 1.109 66 N CA -0.010 53.023 53.050 -0.029 0.000 0.855 66 N CB 1.326 39.779 38.487 -0.057 0.000 0.974 66 N HN 0.026 nan 8.380 nan 0.000 0.482 67 V N 2.097 122.013 119.914 0.003 0.000 2.530 67 V HA 0.032 4.152 4.120 0.001 0.000 0.282 67 V C 1.383 177.488 176.094 0.020 0.000 1.048 67 V CA -0.170 62.143 62.300 0.020 0.000 0.997 67 V CB 1.719 33.555 31.823 0.023 0.000 0.987 67 V HN 0.060 nan 8.190 nan 0.000 0.477 68 L N 5.144 126.384 121.223 0.028 0.000 2.200 68 L HA 0.631 4.972 4.340 0.001 0.000 0.200 68 L C 0.743 177.627 176.870 0.023 0.000 1.072 68 L CA 1.715 56.570 54.840 0.024 0.000 0.787 68 L CB 0.026 42.104 42.059 0.030 0.000 0.957 68 L HN 0.792 nan 8.230 nan 0.000 0.459 69 A N -1.152 121.686 122.820 0.030 0.000 2.601 69 A HA 0.646 4.966 4.320 0.001 0.000 0.291 69 A C -1.546 176.055 177.584 0.029 0.000 1.075 69 A CA -0.488 51.563 52.037 0.023 0.000 0.671 69 A CB 0.780 19.792 19.000 0.020 0.000 1.277 69 A HN 0.014 nan 8.150 nan 0.000 0.417 70 I N 1.041 121.620 120.570 0.015 0.000 2.499 70 I HA 0.547 4.717 4.170 0.001 0.000 0.288 70 I C -0.159 175.961 176.117 0.005 0.000 1.048 70 I CA -0.503 60.805 61.300 0.013 0.000 1.062 70 I CB 2.171 40.167 38.000 -0.007 0.000 1.238 70 I HN 0.519 nan 8.210 nan 0.000 0.426 71 S N 8.082 123.790 115.700 0.014 0.000 2.707 71 S HA 0.545 5.016 4.470 0.001 0.000 0.312 71 S C -2.695 171.910 174.600 0.008 0.000 1.116 71 S CA -1.461 56.744 58.200 0.008 0.000 1.078 71 S CB 1.433 64.641 63.200 0.014 0.000 0.997 71 S HN 0.350 nan 8.310 nan 0.000 0.477 72 P HA 0.234 nan 4.420 nan 0.000 0.282 72 P C -0.036 177.265 177.300 0.002 0.000 1.262 72 P CA -0.103 62.995 63.100 -0.003 0.000 0.773 72 P CB 0.911 32.602 31.700 -0.015 0.000 0.879 73 T N 0.000 114.558 114.554 0.007 0.000 0.000 73 T HA 0.000 4.350 4.350 0.001 0.000 0.000 73 T CA 0.000 62.105 62.100 0.008 0.000 0.000 73 T CB 0.000 68.876 68.868 0.014 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000