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 3ccv_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.039 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.131 63.200 -0.116 0.000 0.593 2 W N 3.233 124.533 121.300 0.000 0.000 2.218 2 W HA 0.548 5.208 4.660 0.000 0.000 0.326 2 W C -0.880 175.638 176.519 -0.002 0.000 1.276 2 W CA -0.250 57.096 57.345 0.002 0.000 1.210 2 W CB -0.056 29.407 29.460 0.004 0.000 1.143 2 W HN 0.504 nan 8.180 nan 0.000 0.563 3 D N 1.803 122.376 120.400 0.288 0.000 2.253 3 D HA 0.171 4.811 4.640 0.000 0.000 0.249 3 D C 1.138 177.640 176.300 0.336 0.000 1.049 3 D CA -0.603 53.493 54.000 0.160 0.000 0.929 3 D CB 2.711 43.574 40.800 0.105 0.000 1.176 3 D HN 0.127 nan 8.370 nan 0.000 0.437 4 V N 1.163 121.192 119.914 0.192 0.000 2.255 4 V HA -0.075 4.045 4.120 0.000 0.000 0.243 4 V C 1.211 177.387 176.094 0.137 0.000 1.038 4 V CA 0.928 63.374 62.300 0.244 0.000 1.008 4 V CB -0.152 31.735 31.823 0.107 0.000 0.645 4 V HN 0.471 nan 8.190 nan 0.000 0.449 5 I N 0.705 121.307 120.570 0.053 0.000 2.301 5 I HA 0.139 4.309 4.170 0.000 0.000 0.292 5 I C 1.154 177.337 176.117 0.109 0.000 1.046 5 I CA 0.116 61.431 61.300 0.025 0.000 1.282 5 I CB 1.008 38.961 38.000 -0.079 0.000 1.409 5 I HN 0.136 nan 8.210 nan 0.000 0.484 6 K N 4.578 125.058 120.400 0.133 0.000 2.005 6 K HA 0.029 4.349 4.320 0.000 0.000 0.206 6 K C -0.113 176.673 176.600 0.310 0.000 1.044 6 K CA 1.048 57.455 56.287 0.201 0.000 0.942 6 K CB 0.137 32.762 32.500 0.210 0.000 0.727 6 K HN 0.804 nan 8.250 nan 0.000 0.439 7 H N -3.332 115.870 119.070 0.219 0.000 2.969 7 H HA 0.304 4.860 4.556 0.000 0.000 0.304 7 H C -3.209 172.301 175.328 0.303 0.000 1.400 7 H CA -2.045 54.146 56.048 0.238 0.000 1.182 7 H CB 0.902 30.748 29.762 0.140 0.000 1.865 7 H HN -0.240 nan 8.280 nan 0.000 0.512 8 P HA 0.066 nan 4.420 nan 0.000 0.276 8 P C -0.741 176.545 177.300 -0.023 0.000 1.230 8 P CA -0.030 63.035 63.100 -0.058 0.000 0.776 8 P CB 0.350 31.985 31.700 -0.107 0.000 0.888 9 H N 3.529 122.467 119.070 -0.220 0.000 2.820 9 H HA 0.266 4.822 4.556 0.000 0.000 0.278 9 H C -0.955 174.306 175.328 -0.112 0.000 1.142 9 H CA -0.320 55.659 56.048 -0.116 0.000 1.346 9 H CB 0.448 30.137 29.762 -0.121 0.000 1.438 9 H HN 0.112 nan 8.280 nan 0.000 0.473 10 V N 6.901 126.643 119.914 -0.287 0.000 2.311 10 V HA 0.406 4.526 4.120 0.000 0.000 0.275 10 V C -0.483 175.458 176.094 -0.255 0.000 1.022 10 V CA 0.087 62.257 62.300 -0.217 0.000 0.830 10 V CB 1.018 32.763 31.823 -0.131 0.000 1.012 10 V HN 0.966 nan 8.190 nan 0.000 0.452 11 T N 1.235 115.676 114.554 -0.188 0.000 2.787 11 T HA 0.486 4.836 4.350 0.000 0.000 0.297 11 T C 0.651 175.314 174.700 -0.062 0.000 1.221 11 T CA -0.281 61.745 62.100 -0.122 0.000 1.006 11 T CB 1.730 70.547 68.868 -0.086 0.000 1.328 11 T HN 0.463 nan 8.240 nan 0.000 0.509 12 E N 0.338 120.516 120.200 -0.038 0.000 2.058 12 E HA -0.167 4.183 4.350 0.000 0.000 0.194 12 E C 1.926 178.516 176.600 -0.018 0.000 0.997 12 E CA 1.253 57.636 56.400 -0.029 0.000 0.801 12 E CB -0.089 29.604 29.700 -0.011 0.000 0.746 12 E HN 0.656 nan 8.360 nan 0.000 0.450 13 K N 0.581 120.987 120.400 0.010 0.000 2.147 13 K HA -0.129 4.191 4.320 0.000 0.000 0.205 13 K C 2.060 178.667 176.600 0.011 0.000 1.049 13 K CA 1.057 57.358 56.287 0.024 0.000 0.936 13 K CB -0.050 32.476 32.500 0.044 0.000 0.722 13 K HN 0.105 nan 8.250 nan 0.000 0.446 14 A N 0.731 123.559 122.820 0.013 0.000 1.929 14 A HA -0.114 4.206 4.320 0.000 0.000 0.216 14 A C 2.016 179.555 177.584 -0.076 0.000 1.176 14 A CA 1.092 53.124 52.037 -0.007 0.000 0.628 14 A CB -0.263 18.750 19.000 0.022 0.000 0.816 14 A HN 0.229 nan 8.150 nan 0.000 0.444 15 M N 0.184 119.728 119.600 -0.094 0.000 2.123 15 M HA -0.075 4.405 4.480 0.000 0.000 0.263 15 M C 1.668 177.840 176.300 -0.213 0.000 1.069 15 M CA 1.122 56.335 55.300 -0.146 0.000 1.133 15 M CB -1.778 30.741 32.600 -0.135 0.000 1.356 15 M HN 0.355 nan 8.290 nan 0.000 0.415 16 N N 1.341 119.938 118.700 -0.173 0.000 2.094 16 N HA -0.176 4.564 4.740 0.000 0.000 0.191 16 N C 1.267 176.682 175.510 -0.158 0.000 1.023 16 N CA 1.538 54.463 53.050 -0.210 0.000 0.857 16 N CB -0.500 38.011 38.487 0.041 0.000 1.013 16 N HN 0.324 nan 8.380 nan 0.000 0.426 17 D N 0.287 120.649 120.400 -0.065 0.000 2.117 17 D HA -0.106 4.534 4.640 0.000 0.000 0.197 17 D C 1.951 178.207 176.300 -0.073 0.000 0.987 17 D CA 0.536 54.520 54.000 -0.025 0.000 0.829 17 D CB -0.218 40.571 40.800 -0.019 0.000 0.961 17 D HN 0.271 nan 8.370 nan 0.000 0.460 18 M N 0.389 119.910 119.600 -0.132 0.000 2.086 18 M HA -0.168 4.312 4.480 0.000 0.000 0.261 18 M C 0.974 177.168 176.300 -0.175 0.000 1.067 18 M CA 1.587 56.801 55.300 -0.143 0.000 1.116 18 M CB 0.150 32.655 32.600 -0.158 0.000 1.348 18 M HN -0.166 nan 8.290 nan 0.000 0.407 19 D N -0.181 120.021 120.400 -0.329 0.000 2.103 19 D HA -0.082 4.558 4.640 0.000 0.000 0.199 19 D C 1.763 177.906 176.300 -0.262 0.000 0.978 19 D CA 1.599 55.340 54.000 -0.431 0.000 0.829 19 D CB -0.324 39.955 40.800 -0.868 0.000 0.981 19 D HN 0.462 nan 8.370 nan 0.000 0.464 20 F N 0.349 120.291 119.950 -0.013 0.000 2.274 20 F HA 0.131 4.658 4.527 0.000 0.000 0.288 20 F C 2.258 178.053 175.800 -0.008 0.000 1.069 20 F CA 0.130 58.125 58.000 -0.009 0.000 1.343 20 F CB 0.009 39.004 39.000 -0.008 0.000 1.089 20 F HN -0.230 nan 8.300 nan 0.000 0.517 21 Q N 0.134 120.028 119.800 0.158 0.000 2.319 21 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 21 Q C -0.197 175.828 176.000 0.043 0.000 0.896 21 Q CA -0.024 55.832 55.803 0.090 0.000 0.942 21 Q CB 0.131 28.915 28.738 0.077 0.000 1.083 21 Q HN 0.260 nan 8.270 nan 0.000 0.510 22 N N 1.429 120.141 118.700 0.019 0.000 2.758 22 N HA -0.167 4.573 4.740 0.000 0.000 0.248 22 N C -1.565 173.941 175.510 -0.006 0.000 1.076 22 N CA 0.810 53.860 53.050 -0.000 0.000 0.696 22 N CB -0.619 37.877 38.487 0.014 0.000 0.979 22 N HN 0.164 nan 8.380 nan 0.000 0.550 23 K N 0.264 120.652 120.400 -0.020 0.000 2.270 23 K HA 0.565 4.885 4.320 0.000 0.000 0.255 23 K C -0.368 176.194 176.600 -0.064 0.000 0.936 23 K CA -0.680 55.596 56.287 -0.020 0.000 0.809 23 K CB 1.580 34.076 32.500 -0.006 0.000 1.131 23 K HN 0.067 nan 8.250 nan 0.000 0.427 24 L N 2.837 124.019 121.223 -0.068 0.000 2.322 24 L HA 0.368 4.708 4.340 0.000 0.000 0.281 24 L C -0.372 176.362 176.870 -0.226 0.000 1.014 24 L CA -0.770 53.950 54.840 -0.201 0.000 0.815 24 L CB 1.798 43.719 42.059 -0.231 0.000 1.247 24 L HN 0.471 nan 8.230 nan 0.000 0.421 25 Q N 2.662 122.256 119.800 -0.343 0.000 2.256 25 Q HA 0.611 4.951 4.340 0.000 0.000 0.257 25 Q C -1.493 174.250 176.000 -0.427 0.000 0.936 25 Q CA -0.401 55.268 55.803 -0.224 0.000 0.903 25 Q CB 2.329 31.023 28.738 -0.073 0.000 1.263 25 Q HN 0.349 nan 8.270 nan 0.000 0.440 26 F N 0.066 120.000 119.950 -0.026 0.000 2.603 26 F HA 0.652 5.179 4.527 0.000 0.000 0.317 26 F C -0.294 175.444 175.800 -0.104 0.000 1.066 26 F CA -1.149 56.823 58.000 -0.047 0.000 0.941 26 F CB 1.608 40.593 39.000 -0.025 0.000 1.291 26 F HN 0.494 nan 8.300 nan 0.000 0.472 27 A N 1.898 124.728 122.820 0.017 0.000 2.249 27 A HA 0.740 5.060 4.320 0.000 0.000 0.314 27 A C -0.736 176.840 177.584 -0.013 0.000 1.290 27 A CA -0.519 51.450 52.037 -0.113 0.000 0.893 27 A CB 0.315 19.047 19.000 -0.448 0.000 1.165 27 A HN 0.812 nan 8.150 nan 0.000 0.530 28 V N 0.033 119.955 119.914 0.013 0.000 3.113 28 V HA 0.561 4.681 4.120 0.000 0.000 0.316 28 V C -0.089 176.008 176.094 0.005 0.000 1.125 28 V CA -1.115 61.205 62.300 0.033 0.000 1.026 28 V CB 1.661 33.506 31.823 0.037 0.000 1.080 28 V HN 0.764 nan 8.190 nan 0.000 0.444 29 D N 1.998 122.406 120.400 0.014 0.000 2.417 29 D HA 0.002 4.642 4.640 0.000 0.000 0.250 29 D C 0.907 177.081 176.300 -0.211 0.000 1.166 29 D CA 0.461 54.386 54.000 -0.126 0.000 0.881 29 D CB 1.307 41.984 40.800 -0.204 0.000 1.164 29 D HN 0.880 nan 8.370 nan 0.000 0.467 30 D N 3.478 123.746 120.400 -0.221 0.000 2.389 30 D HA -0.193 4.447 4.640 0.000 0.000 0.221 30 D C 0.906 177.067 176.300 -0.232 0.000 0.974 30 D CA 0.536 54.426 54.000 -0.183 0.000 0.923 30 D CB 0.040 40.756 40.800 -0.140 0.000 0.892 30 D HN 0.434 nan 8.370 nan 0.000 0.518 31 R N 0.217 120.460 120.500 -0.430 0.000 2.312 31 R HA 0.293 4.633 4.340 0.000 0.000 0.205 31 R C 0.841 177.058 176.300 -0.138 0.000 0.904 31 R CA 0.048 55.914 56.100 -0.390 0.000 1.052 31 R CB 0.522 30.378 30.300 -0.739 0.000 1.014 31 R HN 0.060 nan 8.270 nan 0.000 0.503 32 A N 1.882 124.654 122.820 -0.080 0.000 2.409 32 A HA 0.297 4.617 4.320 0.000 0.000 0.262 32 A C 0.496 178.131 177.584 0.085 0.000 1.113 32 A CA -0.391 51.746 52.037 0.167 0.000 0.790 32 A CB 0.421 19.545 19.000 0.206 0.000 1.046 32 A HN 0.291 nan 8.150 nan 0.000 0.496 33 S N 2.432 118.193 115.700 0.102 0.000 2.669 33 S HA 0.317 4.787 4.470 0.000 0.000 0.270 33 S C 0.896 175.523 174.600 0.045 0.000 1.225 33 S CA -0.362 57.873 58.200 0.058 0.000 0.991 33 S CB 0.893 64.127 63.200 0.056 0.000 0.987 33 S HN 0.657 nan 8.310 nan 0.000 0.552 34 K N 0.671 121.089 120.400 0.030 0.000 2.063 34 K HA -0.084 4.236 4.320 0.000 0.000 0.208 34 K C 2.254 178.869 176.600 0.024 0.000 1.048 34 K CA 1.540 57.842 56.287 0.025 0.000 0.928 34 K CB -1.006 31.505 32.500 0.019 0.000 0.713 34 K HN 0.815 nan 8.250 nan 0.000 0.442 35 G N 1.273 110.088 108.800 0.024 0.000 2.422 35 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 35 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 35 G C 1.151 176.061 174.900 0.017 0.000 1.146 35 G CA 0.687 45.798 45.100 0.018 0.000 0.769 35 G HN 0.341 nan 8.290 nan 0.000 0.547 36 E N -0.038 120.180 120.200 0.030 0.000 2.150 36 E HA -0.054 4.296 4.350 0.000 0.000 0.193 36 E C 2.685 179.297 176.600 0.020 0.000 0.985 36 E CA 0.713 57.131 56.400 0.031 0.000 0.814 36 E CB -0.041 29.705 29.700 0.077 0.000 0.752 36 E HN 0.324 nan 8.360 nan 0.000 0.466 37 V N 1.455 121.383 119.914 0.023 0.000 2.358 37 V HA -0.249 3.871 4.120 0.000 0.000 0.246 37 V C 2.342 178.419 176.094 -0.029 0.000 1.047 37 V CA 1.762 64.058 62.300 -0.007 0.000 1.035 37 V CB -0.692 31.135 31.823 0.007 0.000 0.658 37 V HN 0.300 nan 8.190 nan 0.000 0.452 38 A N 0.249 123.067 122.820 -0.004 0.000 1.865 38 A HA -0.266 4.054 4.320 0.000 0.000 0.217 38 A C 2.002 179.582 177.584 -0.005 0.000 1.191 38 A CA 2.189 54.226 52.037 0.001 0.000 0.623 38 A CB -0.748 18.259 19.000 0.011 0.000 0.826 38 A HN 0.531 nan 8.150 nan 0.000 0.444 39 D N 0.108 120.502 120.400 -0.009 0.000 2.087 39 D HA -0.103 4.537 4.640 0.000 0.000 0.192 39 D C 2.264 178.548 176.300 -0.027 0.000 0.993 39 D CA 1.833 55.824 54.000 -0.015 0.000 0.828 39 D CB -0.727 40.061 40.800 -0.020 0.000 0.968 39 D HN 0.413 nan 8.370 nan 0.000 0.448 40 A N 0.605 123.399 122.820 -0.042 0.000 1.948 40 A HA -0.185 4.135 4.320 0.000 0.000 0.220 40 A C 2.529 180.075 177.584 -0.062 0.000 1.177 40 A CA 1.568 53.566 52.037 -0.064 0.000 0.636 40 A CB -0.755 18.201 19.000 -0.072 0.000 0.815 40 A HN 0.179 nan 8.150 nan 0.000 0.449 41 V N -0.165 119.719 119.914 -0.050 0.000 2.379 41 V HA -0.226 3.894 4.120 0.000 0.000 0.245 41 V C 2.374 178.550 176.094 0.137 0.000 1.044 41 V CA 2.101 64.423 62.300 0.036 0.000 1.036 41 V CB -0.787 31.009 31.823 -0.044 0.000 0.664 41 V HN 0.643 nan 8.190 nan 0.000 0.453 42 E N 0.137 120.374 120.200 0.061 0.000 2.051 42 E HA -0.254 4.096 4.350 0.000 0.000 0.192 42 E C 2.203 178.826 176.600 0.037 0.000 0.991 42 E CA 1.521 57.957 56.400 0.061 0.000 0.799 42 E CB -0.142 29.576 29.700 0.031 0.000 0.748 42 E HN 0.677 nan 8.360 nan 0.000 0.449 43 E N 0.451 120.648 120.200 -0.004 0.000 2.106 43 E HA -0.155 4.195 4.350 0.000 0.000 0.192 43 E C 2.198 178.747 176.600 -0.085 0.000 0.984 43 E CA 0.688 57.065 56.400 -0.039 0.000 0.806 43 E CB 0.129 29.799 29.700 -0.051 0.000 0.750 43 E HN 0.108 nan 8.360 nan 0.000 0.458 44 Q N -0.779 118.936 119.800 -0.141 0.000 2.187 44 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 44 Q C 0.938 176.625 176.000 -0.522 0.000 0.957 44 Q CA 1.187 56.765 55.803 -0.375 0.000 0.857 44 Q CB 0.332 28.733 28.738 -0.562 0.000 0.929 44 Q HN 0.465 nan 8.270 nan 0.000 0.453 45 Y N -0.625 119.679 120.300 0.007 0.000 2.500 45 Y HA 0.151 4.701 4.550 0.000 0.000 0.246 45 Y C -0.246 175.668 175.900 0.024 0.000 1.146 45 Y CA -0.521 57.598 58.100 0.032 0.000 1.230 45 Y CB 0.693 39.193 38.460 0.067 0.000 1.214 45 Y HN 0.035 nan 8.280 nan 0.000 0.526 46 D N 1.160 121.627 120.400 0.112 0.000 3.082 46 D HA -0.112 4.528 4.640 0.000 0.000 0.234 46 D C -0.908 175.446 176.300 0.089 0.000 1.159 46 D CA 0.922 54.966 54.000 0.073 0.000 0.875 46 D CB -0.729 40.099 40.800 0.046 0.000 0.946 46 D HN 0.198 nan 8.370 nan 0.000 0.411 47 V N -1.489 118.479 119.914 0.092 0.000 3.202 47 V HA 0.840 4.960 4.120 0.000 0.000 0.306 47 V C 0.186 176.314 176.094 0.057 0.000 1.283 47 V CA -0.638 61.707 62.300 0.076 0.000 1.065 47 V CB 2.310 34.188 31.823 0.092 0.000 1.079 47 V HN 0.139 nan 8.190 nan 0.000 0.448 48 T N 1.464 116.045 114.554 0.045 0.000 2.788 48 T HA 0.575 4.925 4.350 0.000 0.000 0.296 48 T C -0.339 174.382 174.700 0.036 0.000 1.009 48 T CA -0.224 61.897 62.100 0.035 0.000 0.949 48 T CB 1.031 69.915 68.868 0.027 0.000 0.946 48 T HN 0.691 nan 8.240 nan 0.000 0.453 49 V N 4.518 124.454 119.914 0.036 0.000 2.488 49 V HA 0.156 4.276 4.120 0.000 0.000 0.277 49 V C 1.202 177.313 176.094 0.028 0.000 1.046 49 V CA -0.153 62.168 62.300 0.036 0.000 0.986 49 V CB 1.129 32.973 31.823 0.036 0.000 0.989 49 V HN 0.824 nan 8.190 nan 0.000 0.475 50 E N 2.737 122.954 120.200 0.028 0.000 2.079 50 E HA 0.071 4.421 4.350 0.000 0.000 0.191 50 E C 0.616 177.229 176.600 0.022 0.000 0.961 50 E CA 0.599 57.013 56.400 0.023 0.000 0.823 50 E CB 0.479 30.193 29.700 0.022 0.000 0.789 50 E HN 0.761 nan 8.360 nan 0.000 0.459 51 Q N -0.082 119.733 119.800 0.025 0.000 2.418 51 Q HA 0.456 4.796 4.340 0.000 0.000 0.282 51 Q C -1.808 174.209 176.000 0.029 0.000 1.044 51 Q CA -0.506 55.311 55.803 0.023 0.000 0.813 51 Q CB 2.553 31.303 28.738 0.020 0.000 1.428 51 Q HN -0.122 nan 8.270 nan 0.000 0.402 52 V N 2.758 122.688 119.914 0.026 0.000 2.638 52 V HA 0.531 4.652 4.120 0.000 0.000 0.306 52 V C -0.816 175.291 176.094 0.023 0.000 1.052 52 V CA -0.815 61.503 62.300 0.031 0.000 0.885 52 V CB 2.046 33.887 31.823 0.031 0.000 0.999 52 V HN 0.757 nan 8.190 nan 0.000 0.424 53 N N 2.146 120.859 118.700 0.022 0.000 2.354 53 N HA 0.634 5.374 4.740 0.000 0.000 0.287 53 N C -0.565 174.949 175.510 0.006 0.000 1.016 53 N CA -0.329 52.728 53.050 0.011 0.000 0.871 53 N CB 2.875 41.367 38.487 0.007 0.000 1.299 53 N HN 0.850 nan 8.380 nan 0.000 0.482 54 T N -0.929 113.625 114.554 0.000 0.000 2.949 54 T HA 0.527 4.877 4.350 0.000 0.000 0.287 54 T C -0.512 174.177 174.700 -0.020 0.000 1.034 54 T CA -0.732 61.363 62.100 -0.008 0.000 1.018 54 T CB 2.605 71.470 68.868 -0.004 0.000 1.135 54 T HN 0.503 nan 8.240 nan 0.000 0.532 55 Q N 0.593 120.374 119.800 -0.031 0.000 2.378 55 Q HA 0.228 4.568 4.340 0.000 0.000 0.262 55 Q C -1.857 174.118 176.000 -0.042 0.000 0.978 55 Q CA -0.690 55.091 55.803 -0.036 0.000 0.918 55 Q CB 1.624 30.334 28.738 -0.047 0.000 1.415 55 Q HN 0.720 nan 8.270 nan 0.000 0.409 56 N N 2.858 121.537 118.700 -0.035 0.000 2.469 56 N HA 0.186 4.926 4.740 0.000 0.000 0.239 56 N C -0.841 174.649 175.510 -0.033 0.000 1.053 56 N CA 0.178 53.207 53.050 -0.036 0.000 0.937 56 N CB 1.373 39.840 38.487 -0.033 0.000 1.163 56 N HN 0.539 nan 8.380 nan 0.000 0.509 57 T N 2.076 116.608 114.554 -0.037 0.000 2.856 57 T HA 0.070 4.420 4.350 0.000 0.000 0.306 57 T C 1.831 176.522 174.700 -0.015 0.000 1.062 57 T CA -0.187 61.895 62.100 -0.030 0.000 1.083 57 T CB 0.728 69.574 68.868 -0.036 0.000 0.984 57 T HN 0.244 nan 8.240 nan 0.000 0.542 58 M N 1.620 121.215 119.600 -0.007 0.000 2.747 58 M HA 0.045 4.525 4.480 0.000 0.000 0.221 58 M C 0.258 176.562 176.300 0.006 0.000 1.107 58 M CA 0.605 55.904 55.300 -0.001 0.000 1.031 58 M CB -1.088 31.513 32.600 0.001 0.000 1.727 58 M HN 0.469 nan 8.290 nan 0.000 0.517 59 D N -0.729 119.677 120.400 0.010 0.000 2.433 59 D HA 0.306 4.946 4.640 0.000 0.000 0.211 59 D C 1.490 177.799 176.300 0.015 0.000 1.114 59 D CA 0.710 54.723 54.000 0.021 0.000 0.837 59 D CB 0.577 41.403 40.800 0.043 0.000 0.984 59 D HN 0.458 nan 8.370 nan 0.000 0.505 60 G N 0.657 109.457 108.800 0.001 0.000 2.225 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 60 G C 0.286 175.177 174.900 -0.014 0.000 0.988 60 G CA 0.093 45.188 45.100 -0.008 0.000 0.625 60 G HN 0.399 nan 8.290 nan 0.000 0.527 61 E N -0.013 120.185 120.200 -0.004 0.000 2.222 61 E HA 0.561 4.911 4.350 0.000 0.000 0.267 61 E C -0.180 176.403 176.600 -0.029 0.000 0.963 61 E CA -0.869 55.525 56.400 -0.010 0.000 0.837 61 E CB 1.525 31.239 29.700 0.024 0.000 1.183 61 E HN 0.200 nan 8.360 nan 0.000 0.403 62 K N 2.114 122.490 120.400 -0.040 0.000 2.234 62 K HA 0.167 4.487 4.320 0.000 0.000 0.277 62 K C -0.800 175.772 176.600 -0.047 0.000 1.038 62 K CA -0.452 55.808 56.287 -0.045 0.000 0.888 62 K CB 0.863 33.334 32.500 -0.047 0.000 1.091 62 K HN 0.301 nan 8.250 nan 0.000 0.467 63 K N 2.862 123.219 120.400 -0.072 0.000 2.156 63 K HA 0.452 4.772 4.320 0.000 0.000 0.271 63 K C -1.465 175.104 176.600 -0.053 0.000 0.995 63 K CA -0.570 55.654 56.287 -0.106 0.000 0.890 63 K CB 1.494 33.857 32.500 -0.228 0.000 1.073 63 K HN 0.638 nan 8.250 nan 0.000 0.454 64 A N 3.586 126.406 122.820 -0.000 0.000 2.330 64 A HA 0.469 4.789 4.320 0.000 0.000 0.313 64 A C -1.223 176.402 177.584 0.069 0.000 1.124 64 A CA -0.769 51.296 52.037 0.047 0.000 0.774 64 A CB 1.501 20.554 19.000 0.088 0.000 1.198 64 A HN 0.469 nan 8.150 nan 0.000 0.465 65 V N 3.668 123.606 119.914 0.039 0.000 2.311 65 V HA 0.311 4.431 4.120 0.000 0.000 0.275 65 V C -0.289 175.840 176.094 0.059 0.000 1.022 65 V CA -0.396 61.924 62.300 0.032 0.000 0.830 65 V CB 1.060 32.886 31.823 0.003 0.000 1.012 65 V HN 0.608 nan 8.190 nan 0.000 0.452 66 V N 5.995 125.967 119.914 0.097 0.000 2.350 66 V HA 0.444 4.564 4.120 0.000 0.000 0.276 66 V C 0.375 176.507 176.094 0.064 0.000 1.028 66 V CA -0.651 61.710 62.300 0.101 0.000 0.860 66 V CB 1.457 33.388 31.823 0.181 0.000 0.990 66 V HN 0.812 nan 8.190 nan 0.000 0.453 67 R N 4.784 125.311 120.500 0.045 0.000 2.254 67 R HA 0.595 4.935 4.340 0.000 0.000 0.318 67 R C -0.801 175.519 176.300 0.034 0.000 1.031 67 R CA -0.500 55.620 56.100 0.032 0.000 0.905 67 R CB 0.721 31.037 30.300 0.027 0.000 1.050 67 R HN 0.667 nan 8.270 nan 0.000 0.456 68 L N 2.292 123.532 121.223 0.029 0.000 2.416 68 L HA 0.341 4.681 4.340 0.000 0.000 0.262 68 L C 0.731 177.616 176.870 0.025 0.000 1.093 68 L CA -0.706 54.151 54.840 0.029 0.000 0.801 68 L CB 1.524 43.597 42.059 0.025 0.000 1.191 68 L HN 0.742 nan 8.230 nan 0.000 0.459 69 S N -0.821 114.894 115.700 0.025 0.000 2.614 69 S HA 0.102 4.572 4.470 0.000 0.000 0.265 69 S C 0.675 175.287 174.600 0.020 0.000 1.303 69 S CA -0.605 57.608 58.200 0.022 0.000 1.000 69 S CB 0.854 64.067 63.200 0.021 0.000 0.935 69 S HN 0.660 nan 8.310 nan 0.000 0.551 70 E N 0.477 120.688 120.200 0.018 0.000 2.265 70 E HA -0.144 4.206 4.350 0.000 0.000 0.196 70 E C 0.911 177.522 176.600 0.017 0.000 0.996 70 E CA 1.118 57.529 56.400 0.018 0.000 0.832 70 E CB -0.185 29.525 29.700 0.017 0.000 0.756 70 E HN 0.629 nan 8.360 nan 0.000 0.491 71 D N 1.145 121.556 120.400 0.018 0.000 2.219 71 D HA -0.062 4.578 4.640 0.000 0.000 0.205 71 D C 0.263 176.574 176.300 0.019 0.000 0.970 71 D CA 0.916 54.927 54.000 0.018 0.000 0.851 71 D CB -0.020 40.791 40.800 0.018 0.000 0.943 71 D HN 0.186 nan 8.370 nan 0.000 0.488 72 D N 0.740 121.152 120.400 0.021 0.000 2.217 72 D HA 0.246 4.886 4.640 0.000 0.000 0.248 72 D C -0.686 175.623 176.300 0.015 0.000 1.008 72 D CA -0.356 53.657 54.000 0.022 0.000 0.914 72 D CB 1.880 42.697 40.800 0.029 0.000 1.182 72 D HN -0.149 nan 8.370 nan 0.000 0.451 73 D N -0.322 120.084 120.400 0.011 0.000 2.440 73 D HA 0.413 5.053 4.640 0.000 0.000 0.239 73 D C 0.732 177.024 176.300 -0.013 0.000 1.084 73 D CA -0.656 53.344 54.000 0.001 0.000 0.843 73 D CB 1.472 42.273 40.800 0.002 0.000 1.097 73 D HN 0.293 nan 8.370 nan 0.000 0.531 74 A N 3.617 126.422 122.820 -0.025 0.000 1.903 74 A HA -0.304 4.016 4.320 0.000 0.000 0.219 74 A C 1.852 179.396 177.584 -0.067 0.000 1.191 74 A CA 1.732 53.739 52.037 -0.051 0.000 0.638 74 A CB -0.617 18.346 19.000 -0.061 0.000 0.823 74 A HN 0.769 nan 8.150 nan 0.000 0.451 75 Q N -0.706 119.057 119.800 -0.062 0.000 2.096 75 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 75 Q C 2.035 178.008 176.000 -0.044 0.000 0.982 75 Q CA 1.741 57.505 55.803 -0.064 0.000 0.850 75 Q CB -0.282 28.421 28.738 -0.060 0.000 0.901 75 Q HN 0.785 nan 8.270 nan 0.000 0.422 76 E N 0.043 120.227 120.200 -0.025 0.000 2.110 76 E HA -0.155 4.195 4.350 0.000 0.000 0.193 76 E C 2.078 178.679 176.600 0.001 0.000 0.988 76 E CA 1.293 57.689 56.400 -0.007 0.000 0.804 76 E CB 0.095 29.798 29.700 0.004 0.000 0.745 76 E HN 0.158 nan 8.360 nan 0.000 0.458 77 V N 1.100 121.008 119.914 -0.009 0.000 2.379 77 V HA -0.215 3.905 4.120 0.000 0.000 0.245 77 V C 2.289 178.367 176.094 -0.025 0.000 1.044 77 V CA 1.709 64.008 62.300 -0.001 0.000 1.036 77 V CB -0.636 31.163 31.823 -0.040 0.000 0.664 77 V HN 0.290 nan 8.190 nan 0.000 0.453 78 A N 1.049 123.825 122.820 -0.073 0.000 1.877 78 A HA -0.205 4.115 4.320 0.000 0.000 0.216 78 A C 2.576 180.140 177.584 -0.032 0.000 1.186 78 A CA 2.274 54.260 52.037 -0.085 0.000 0.620 78 A CB -0.860 18.068 19.000 -0.121 0.000 0.822 78 A HN 0.671 nan 8.150 nan 0.000 0.443 79 S N 1.044 116.729 115.700 -0.025 0.000 2.383 79 S HA -0.262 4.208 4.470 0.000 0.000 0.229 79 S C 2.001 176.610 174.600 0.015 0.000 1.030 79 S CA 1.388 59.582 58.200 -0.009 0.000 1.002 79 S CB -0.623 62.570 63.200 -0.012 0.000 0.829 79 S HN 0.787 nan 8.310 nan 0.000 0.467 80 R N 1.416 121.936 120.500 0.033 0.000 2.189 80 R HA 0.141 4.481 4.340 0.000 0.000 0.218 80 R C 0.839 177.184 176.300 0.076 0.000 1.074 80 R CA 0.764 56.895 56.100 0.053 0.000 0.991 80 R CB -0.903 29.436 30.300 0.065 0.000 0.883 80 R HN 0.634 nan 8.270 nan 0.000 0.457 81 I N 0.000 120.628 120.570 0.096 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.378 61.300 0.130 0.000 0.000 81 I CB 0.000 38.161 38.000 0.269 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000