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 1jg5_1_D DATA FIRST_RESID 1 DATA SEQUENCE PYLLISTQIR MEVGPTMVGD EHSDPELMQQ LGASKRRVLG NNFYEYYVND DATA SEQUENCE PPRIVLDKLE CRGFRVLSMT GVGQTLVWCL HKE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.187 177.300 -0.188 0.000 1.155 1 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 2 Y N 0.259 120.671 120.300 0.188 0.000 2.496 2 Y HA 0.740 5.292 4.550 0.003 0.000 0.331 2 Y C 0.140 176.135 175.900 0.158 0.000 1.140 2 Y CA -0.860 57.372 58.100 0.220 0.000 1.166 2 Y CB 1.813 40.382 38.460 0.182 0.000 1.249 2 Y HN 0.284 nan 8.280 nan 0.000 0.479 3 L N 1.998 123.396 121.223 0.292 0.000 2.422 3 L HA 0.604 4.946 4.340 0.003 0.000 0.264 3 L C -1.675 175.263 176.870 0.114 0.000 0.984 3 L CA -0.466 54.421 54.840 0.078 0.000 0.819 3 L CB 2.053 43.976 42.059 -0.227 0.000 1.330 3 L HN 0.482 nan 8.230 nan 0.000 0.410 4 L N 5.374 126.646 121.223 0.082 0.000 2.376 4 L HA 0.681 5.024 4.340 0.003 0.000 0.275 4 L C -0.649 176.287 176.870 0.110 0.000 0.987 4 L CA -0.575 54.333 54.840 0.112 0.000 0.828 4 L CB 1.776 43.893 42.059 0.096 0.000 1.249 4 L HN 0.569 nan 8.230 nan 0.000 0.409 5 I N 0.761 121.435 120.570 0.173 0.000 2.892 5 I HA 0.928 5.100 4.170 0.003 0.000 0.306 5 I C -0.394 175.919 176.117 0.326 0.000 1.078 5 I CA -0.299 61.114 61.300 0.188 0.000 1.032 5 I CB 2.461 40.522 38.000 0.101 0.000 1.229 5 I HN 0.645 nan 8.210 nan 0.000 0.435 6 S N 2.429 118.308 115.700 0.299 0.000 2.656 6 S HA 0.810 5.282 4.470 0.003 0.000 0.273 6 S C -0.767 174.017 174.600 0.308 0.000 1.168 6 S CA -0.538 57.861 58.200 0.331 0.000 0.817 6 S CB 2.011 65.317 63.200 0.176 0.000 1.146 6 S HN 1.034 nan 8.310 nan 0.000 0.475 7 T N 0.622 115.343 114.554 0.279 0.000 2.886 7 T HA 0.445 4.797 4.350 0.003 0.000 0.330 7 T C -2.023 172.758 174.700 0.134 0.000 1.488 7 T CA -0.530 61.697 62.100 0.212 0.000 1.054 7 T CB 1.706 70.735 68.868 0.268 0.000 1.348 7 T HN 0.648 nan 8.240 nan 0.000 0.489 8 Q N 2.376 122.233 119.800 0.095 0.000 2.260 8 Q HA 0.471 4.813 4.340 0.003 0.000 0.242 8 Q C 0.526 176.563 176.000 0.061 0.000 0.932 8 Q CA -0.565 55.274 55.803 0.059 0.000 0.891 8 Q CB 1.029 29.792 28.738 0.042 0.000 1.222 8 Q HN 0.799 nan 8.270 nan 0.000 0.453 9 I N -0.842 119.752 120.570 0.041 0.000 2.696 9 I HA 0.218 4.390 4.170 0.003 0.000 0.284 9 I C 0.283 176.423 176.117 0.039 0.000 1.129 9 I CA -0.670 60.656 61.300 0.043 0.000 1.410 9 I CB 0.423 38.438 38.000 0.026 0.000 1.399 9 I HN 0.117 nan 8.210 nan 0.000 0.579 10 R N 5.737 126.262 120.500 0.042 0.000 2.490 10 R HA 0.185 4.527 4.340 0.003 0.000 0.280 10 R C 0.891 177.235 176.300 0.074 0.000 1.077 10 R CA -0.341 55.789 56.100 0.051 0.000 1.065 10 R CB 1.062 31.387 30.300 0.041 0.000 1.003 10 R HN 0.908 nan 8.270 nan 0.000 0.470 11 M N 0.021 119.677 119.600 0.093 0.000 2.562 11 M HA 0.031 4.513 4.480 0.003 0.000 0.257 11 M C 0.491 176.852 176.300 0.102 0.000 1.099 11 M CA 1.371 56.754 55.300 0.138 0.000 1.099 11 M CB -0.064 32.649 32.600 0.188 0.000 1.427 11 M HN 0.314 nan 8.290 nan 0.000 0.489 12 E N 1.635 121.877 120.200 0.071 0.000 2.338 12 E HA -0.016 4.336 4.350 0.003 0.000 0.197 12 E C 0.866 177.490 176.600 0.040 0.000 1.007 12 E CA 0.940 57.370 56.400 0.049 0.000 0.849 12 E CB -0.090 29.633 29.700 0.039 0.000 0.774 12 E HN 0.664 nan 8.360 nan 0.000 0.506 13 V N -4.099 115.843 119.914 0.047 0.000 3.155 13 V HA 0.859 4.981 4.120 0.003 0.000 0.313 13 V C 0.601 176.727 176.094 0.053 0.000 1.162 13 V CA -0.705 61.620 62.300 0.042 0.000 1.048 13 V CB 1.394 33.239 31.823 0.038 0.000 1.092 13 V HN -0.017 nan 8.190 nan 0.000 0.447 14 G N 0.025 108.856 108.800 0.052 0.000 2.583 14 G HA2 0.724 4.686 3.960 0.003 0.000 0.280 14 G HA3 0.724 4.686 3.960 0.003 0.000 0.280 14 G C -2.450 172.496 174.900 0.076 0.000 1.376 14 G CA -1.219 43.923 45.100 0.069 0.000 1.043 14 G HN 0.838 nan 8.290 nan 0.000 0.538 15 P HA 0.314 nan 4.420 nan 0.000 0.276 15 P C -0.865 176.518 177.300 0.138 0.000 1.261 15 P CA -0.015 63.175 63.100 0.151 0.000 0.800 15 P CB 1.145 32.982 31.700 0.228 0.000 1.066 16 T N 2.086 116.731 114.554 0.152 0.000 2.815 16 T HA 0.333 4.685 4.350 0.003 0.000 0.289 16 T C 0.197 174.998 174.700 0.168 0.000 1.000 16 T CA -0.513 61.666 62.100 0.132 0.000 0.958 16 T CB 0.352 69.254 68.868 0.058 0.000 0.944 16 T HN 0.207 nan 8.240 nan 0.000 0.442 17 M N 3.784 123.490 119.600 0.178 0.000 2.246 17 M HA 0.138 4.620 4.480 0.003 0.000 0.350 17 M C 1.299 177.696 176.300 0.161 0.000 1.406 17 M CA -0.274 55.144 55.300 0.197 0.000 1.089 17 M CB -0.019 32.690 32.600 0.182 0.000 1.782 17 M HN 0.536 nan 8.290 nan 0.000 0.457 18 V N 0.415 120.426 119.914 0.162 0.000 3.477 18 V HA 0.710 4.832 4.120 0.003 0.000 0.297 18 V C 0.548 176.685 176.094 0.071 0.000 1.433 18 V CA 0.438 62.786 62.300 0.081 0.000 1.052 18 V CB 0.092 31.926 31.823 0.019 0.000 0.895 18 V HN 0.908 nan 8.190 nan 0.000 0.438 19 G N 0.544 109.444 108.800 0.167 0.000 2.466 19 G HA2 0.519 4.481 3.960 0.003 0.000 0.291 19 G HA3 0.519 4.481 3.960 0.003 0.000 0.291 19 G C -2.016 173.064 174.900 0.299 0.000 1.460 19 G CA -0.054 45.142 45.100 0.160 0.000 0.791 19 G HN 0.497 nan 8.290 nan 0.000 0.505 20 D N -1.769 118.786 120.400 0.258 0.000 2.487 20 D HA 0.405 5.047 4.640 0.003 0.000 0.262 20 D C 1.178 177.686 176.300 0.348 0.000 1.130 20 D CA -0.352 53.819 54.000 0.286 0.000 1.038 20 D CB 1.166 42.087 40.800 0.202 0.000 1.142 20 D HN 0.558 nan 8.370 nan 0.000 0.575 21 E N -1.149 119.183 120.200 0.219 0.000 2.409 21 E HA -0.192 4.160 4.350 0.003 0.000 0.198 21 E C 0.295 176.851 176.600 -0.073 0.000 1.024 21 E CA 0.927 57.385 56.400 0.097 0.000 0.861 21 E CB -0.515 29.159 29.700 -0.044 0.000 0.788 21 E HN 0.538 nan 8.360 nan 0.000 0.521 22 H N 0.196 119.378 119.070 0.187 0.000 2.505 22 H HA 0.283 4.841 4.556 0.003 0.000 0.286 22 H C -0.135 175.234 175.328 0.068 0.000 1.072 22 H CA -0.302 55.815 56.048 0.115 0.000 1.141 22 H CB 0.686 30.498 29.762 0.083 0.000 1.550 22 H HN -0.076 nan 8.280 nan 0.000 0.547 23 S N 1.179 116.946 115.700 0.112 0.000 2.572 23 S HA -0.063 4.409 4.470 0.003 0.000 0.279 23 S C 0.296 174.829 174.600 -0.112 0.000 1.341 23 S CA -0.486 57.688 58.200 -0.044 0.000 1.043 23 S CB 0.448 63.519 63.200 -0.215 0.000 0.887 23 S HN 0.428 nan 8.310 nan 0.000 0.516 24 D N 3.280 123.626 120.400 -0.090 0.000 2.402 24 D HA 0.030 4.672 4.640 0.003 0.000 0.268 24 D C -0.944 175.268 176.300 -0.146 0.000 1.294 24 D CA -1.709 52.248 54.000 -0.072 0.000 0.945 24 D CB 0.781 41.564 40.800 -0.029 0.000 1.112 24 D HN 0.151 nan 8.370 nan 0.000 0.517 25 P HA -0.216 nan 4.420 nan 0.000 0.216 25 P C 1.211 178.465 177.300 -0.077 0.000 1.150 25 P CA 1.102 64.141 63.100 -0.101 0.000 0.843 25 P CB 0.322 32.017 31.700 -0.008 0.000 0.787 26 E N -0.259 119.913 120.200 -0.047 0.000 2.110 26 E HA -0.135 4.217 4.350 0.003 0.000 0.193 26 E C 2.197 178.774 176.600 -0.039 0.000 0.988 26 E CA 0.533 56.914 56.400 -0.031 0.000 0.804 26 E CB -0.442 29.249 29.700 -0.015 0.000 0.745 26 E HN 0.152 nan 8.360 nan 0.000 0.458 27 L N 0.204 121.395 121.223 -0.052 0.000 2.072 27 L HA -0.137 4.205 4.340 0.003 0.000 0.205 27 L C 2.308 179.120 176.870 -0.096 0.000 1.079 27 L CA 0.773 55.584 54.840 -0.047 0.000 0.752 27 L CB -0.130 41.908 42.059 -0.034 0.000 0.906 27 L HN 0.317 nan 8.230 nan 0.000 0.436 28 M N -0.786 118.714 119.600 -0.166 0.000 2.213 28 M HA -0.267 4.215 4.480 0.003 0.000 0.263 28 M C 2.073 178.322 176.300 -0.085 0.000 1.062 28 M CA 1.579 56.760 55.300 -0.198 0.000 1.105 28 M CB -1.143 31.186 32.600 -0.451 0.000 1.385 28 M HN 0.402 nan 8.290 nan 0.000 0.417 29 Q N 0.102 119.867 119.800 -0.058 0.000 2.123 29 Q HA -0.153 4.189 4.340 0.003 0.000 0.199 29 Q C 1.898 177.881 176.000 -0.029 0.000 0.966 29 Q CA 1.071 56.858 55.803 -0.026 0.000 0.845 29 Q CB 0.135 28.864 28.738 -0.014 0.000 0.907 29 Q HN 0.568 nan 8.270 nan 0.000 0.439 30 Q N -0.206 119.576 119.800 -0.031 0.000 2.291 30 Q HA -0.081 4.261 4.340 0.003 0.000 0.205 30 Q C 1.693 177.674 176.000 -0.031 0.000 0.970 30 Q CA 0.769 56.558 55.803 -0.024 0.000 0.876 30 Q CB 0.178 28.909 28.738 -0.013 0.000 0.935 30 Q HN 0.404 nan 8.270 nan 0.000 0.455 31 L N -1.206 119.990 121.223 -0.044 0.000 2.509 31 L HA 0.173 4.515 4.340 0.003 0.000 0.222 31 L C 1.077 177.917 176.870 -0.051 0.000 1.123 31 L CA 0.337 55.146 54.840 -0.052 0.000 0.856 31 L CB -0.065 41.952 42.059 -0.070 0.000 0.985 31 L HN 0.343 nan 8.230 nan 0.000 0.456 32 G N 0.945 109.718 108.800 -0.045 0.000 2.198 32 G HA2 -0.240 3.722 3.960 0.003 0.000 0.257 32 G HA3 -0.240 3.722 3.960 0.003 0.000 0.257 32 G C 0.334 175.190 174.900 -0.073 0.000 1.042 32 G CA 0.127 45.197 45.100 -0.050 0.000 0.791 32 G HN 0.497 nan 8.290 nan 0.000 0.502 33 A N -0.541 122.248 122.820 -0.052 0.000 2.332 33 A HA 0.847 5.169 4.320 0.003 0.000 0.258 33 A C 0.759 178.311 177.584 -0.053 0.000 1.087 33 A CA 0.812 52.815 52.037 -0.056 0.000 0.802 33 A CB 0.796 19.826 19.000 0.049 0.000 1.042 33 A HN 1.139 nan 8.150 nan 0.000 0.489 34 S N -0.353 115.235 115.700 -0.187 0.000 2.600 34 S HA 0.562 5.034 4.470 0.003 0.000 0.300 34 S C -0.424 174.147 174.600 -0.048 0.000 1.087 34 S CA -0.745 57.356 58.200 -0.165 0.000 0.965 34 S CB 1.617 64.611 63.200 -0.344 0.000 1.089 34 S HN 0.713 nan 8.310 nan 0.000 0.496 35 K N 1.180 121.548 120.400 -0.053 0.000 2.164 35 K HA 0.666 4.989 4.320 0.003 0.000 0.258 35 K C -0.738 175.911 176.600 0.082 0.000 0.951 35 K CA -0.685 55.510 56.287 -0.153 0.000 0.844 35 K CB 0.810 33.091 32.500 -0.365 0.000 1.099 35 K HN 0.805 nan 8.250 nan 0.000 0.435 36 R N 1.443 122.022 120.500 0.132 0.000 2.687 36 R HA 0.294 4.636 4.340 0.003 0.000 0.265 36 R C -1.752 174.569 176.300 0.034 0.000 1.048 36 R CA -1.153 55.020 56.100 0.122 0.000 0.884 36 R CB 0.985 31.321 30.300 0.060 0.000 1.258 36 R HN 0.533 nan 8.270 nan 0.000 0.469 37 R N 2.706 123.142 120.500 -0.107 0.000 2.337 37 R HA 0.369 4.711 4.340 0.003 0.000 0.319 37 R C -1.045 175.057 176.300 -0.329 0.000 0.954 37 R CA -0.622 55.233 56.100 -0.409 0.000 0.840 37 R CB 1.758 31.613 30.300 -0.743 0.000 1.164 37 R HN 0.495 nan 8.270 nan 0.000 0.472 38 V N 5.105 124.803 119.914 -0.360 0.000 2.740 38 V HA 0.019 4.141 4.120 0.003 0.000 0.303 38 V C 0.686 176.621 176.094 -0.265 0.000 1.054 38 V CA -0.391 61.741 62.300 -0.280 0.000 1.106 38 V CB 0.860 32.524 31.823 -0.265 0.000 0.957 38 V HN 0.658 nan 8.190 nan 0.000 0.486 39 L N 4.394 125.506 121.223 -0.185 0.000 2.490 39 L HA 0.491 4.833 4.340 0.003 0.000 0.274 39 L C 1.150 177.935 176.870 -0.142 0.000 1.201 39 L CA 1.808 56.558 54.840 -0.150 0.000 0.869 39 L CB 0.151 42.148 42.059 -0.104 0.000 1.123 39 L HN 0.997 nan 8.230 nan 0.000 0.484 40 G N 2.875 111.597 108.800 -0.130 0.000 2.141 40 G HA2 -0.270 3.692 3.960 0.003 0.000 0.242 40 G HA3 -0.270 3.692 3.960 0.003 0.000 0.242 40 G C 0.185 175.016 174.900 -0.115 0.000 0.982 40 G CA 0.214 45.256 45.100 -0.097 0.000 0.662 40 G HN 0.730 nan 8.290 nan 0.000 0.527 41 N N -0.022 118.550 118.700 -0.213 0.000 2.346 41 N HA 0.404 5.146 4.740 0.003 0.000 0.289 41 N C 0.214 175.548 175.510 -0.293 0.000 1.027 41 N CA -0.433 52.421 53.050 -0.326 0.000 0.864 41 N CB 0.701 38.731 38.487 -0.762 0.000 1.370 41 N HN 0.285 nan 8.380 nan 0.000 0.481 42 N N 1.690 120.357 118.700 -0.056 0.000 2.362 42 N HA 0.120 4.862 4.740 0.003 0.000 0.211 42 N C -0.982 174.580 175.510 0.087 0.000 1.170 42 N CA -0.128 52.924 53.050 0.003 0.000 0.828 42 N CB -0.123 38.412 38.487 0.080 0.000 1.034 42 N HN 0.356 nan 8.380 nan 0.000 0.475 43 F N -3.586 116.268 119.950 -0.159 0.000 2.662 43 F HA 0.601 5.130 4.527 0.003 0.000 0.312 43 F C -1.163 174.486 175.800 -0.252 0.000 1.113 43 F CA -1.904 56.015 58.000 -0.135 0.000 0.951 43 F CB 0.850 39.835 39.000 -0.025 0.000 1.344 43 F HN -0.278 nan 8.300 nan 0.000 0.462 44 Y N 0.840 121.192 120.300 0.085 0.000 2.376 44 Y HA 0.537 5.088 4.550 0.003 0.000 0.325 44 Y C -0.136 175.818 175.900 0.090 0.000 1.199 44 Y CA -0.481 57.591 58.100 -0.047 0.000 1.206 44 Y CB 1.616 40.020 38.460 -0.094 0.000 1.229 44 Y HN 0.704 nan 8.280 nan 0.000 0.480 45 E N 0.500 120.794 120.200 0.156 0.000 2.356 45 E HA 0.425 4.777 4.350 0.003 0.000 0.275 45 E C -2.179 174.501 176.600 0.133 0.000 0.904 45 E CA -1.040 55.486 56.400 0.211 0.000 0.757 45 E CB 1.703 31.522 29.700 0.198 0.000 1.232 45 E HN 0.467 nan 8.360 nan 0.000 0.442 46 Y N 1.321 121.750 120.300 0.215 0.000 2.330 46 Y HA 0.400 4.951 4.550 0.003 0.000 0.336 46 Y C -0.426 175.620 175.900 0.244 0.000 1.036 46 Y CA -0.410 57.805 58.100 0.191 0.000 1.125 46 Y CB 1.173 39.688 38.460 0.090 0.000 1.194 46 Y HN 0.575 nan 8.280 nan 0.000 0.469 47 Y N 1.033 121.430 120.300 0.163 0.000 2.669 47 Y HA 0.895 5.447 4.550 0.003 0.000 0.335 47 Y C -1.407 174.538 175.900 0.075 0.000 1.116 47 Y CA -1.748 56.414 58.100 0.103 0.000 1.081 47 Y CB 1.178 39.679 38.460 0.068 0.000 1.297 47 Y HN 0.374 nan 8.280 nan 0.000 0.484 48 V N -1.763 118.136 119.914 -0.024 0.000 3.188 48 V HA 0.511 4.633 4.120 0.003 0.000 0.305 48 V C -1.061 175.061 176.094 0.046 0.000 1.232 48 V CA -0.978 61.244 62.300 -0.130 0.000 1.043 48 V CB 1.975 33.756 31.823 -0.069 0.000 1.068 48 V HN 0.947 nan 8.190 nan 0.000 0.439 49 N N 0.105 118.814 118.700 0.014 0.000 2.353 49 N HA 0.106 4.848 4.740 0.003 0.000 0.185 49 N C -0.092 175.444 175.510 0.042 0.000 1.098 49 N CA 0.064 53.159 53.050 0.075 0.000 0.872 49 N CB 0.115 38.639 38.487 0.062 0.000 0.970 49 N HN 0.763 nan 8.380 nan 0.000 0.467 50 D N 2.151 122.558 120.400 0.011 0.000 2.414 50 D HA 0.048 4.690 4.640 0.003 0.000 0.242 50 D C -2.114 174.185 176.300 -0.001 0.000 1.129 50 D CA -0.854 53.143 54.000 -0.004 0.000 0.885 50 D CB 0.766 41.550 40.800 -0.028 0.000 1.198 50 D HN 0.129 nan 8.370 nan 0.000 0.437 51 P HA 0.084 nan 4.420 nan 0.000 0.274 51 P C -2.146 175.118 177.300 -0.060 0.000 1.256 51 P CA -1.170 61.927 63.100 -0.006 0.000 0.795 51 P CB 0.299 32.000 31.700 0.002 0.000 1.038 52 P HA -0.181 nan 4.420 nan 0.000 0.215 52 P C 1.835 178.939 177.300 -0.327 0.000 1.163 52 P CA 1.800 64.725 63.100 -0.293 0.000 0.894 52 P CB -0.221 31.247 31.700 -0.387 0.000 0.791 53 R N -0.583 119.794 120.500 -0.205 0.000 2.113 53 R HA -0.202 4.140 4.340 0.003 0.000 0.244 53 R C 2.069 178.286 176.300 -0.137 0.000 1.142 53 R CA 1.831 57.835 56.100 -0.160 0.000 0.953 53 R CB -0.966 29.290 30.300 -0.073 0.000 0.860 53 R HN 0.074 nan 8.270 nan 0.000 0.438 54 I N -0.058 120.451 120.570 -0.103 0.000 2.226 54 I HA -0.243 3.929 4.170 0.003 0.000 0.245 54 I C 2.214 178.271 176.117 -0.099 0.000 1.100 54 I CA 1.037 62.289 61.300 -0.080 0.000 1.374 54 I CB -0.287 37.680 38.000 -0.056 0.000 1.057 54 I HN 0.013 nan 8.210 nan 0.000 0.413 55 V N 0.234 120.070 119.914 -0.130 0.000 2.343 55 V HA -0.276 3.846 4.120 0.003 0.000 0.247 55 V C 2.429 178.425 176.094 -0.163 0.000 1.051 55 V CA 1.621 63.838 62.300 -0.139 0.000 1.036 55 V CB -0.605 31.126 31.823 -0.153 0.000 0.654 55 V HN 0.357 nan 8.190 nan 0.000 0.451 56 L N -0.221 120.865 121.223 -0.228 0.000 2.042 56 L HA -0.222 4.120 4.340 0.003 0.000 0.210 56 L C 2.394 179.200 176.870 -0.107 0.000 1.076 56 L CA 1.733 56.445 54.840 -0.214 0.000 0.749 56 L CB -0.725 41.159 42.059 -0.293 0.000 0.893 56 L HN 0.343 nan 8.230 nan 0.000 0.432 57 D N 0.003 120.349 120.400 -0.091 0.000 2.117 57 D HA -0.150 4.492 4.640 0.003 0.000 0.198 57 D C 2.222 178.503 176.300 -0.032 0.000 0.982 57 D CA 1.095 55.066 54.000 -0.049 0.000 0.828 57 D CB -0.016 40.757 40.800 -0.045 0.000 0.967 57 D HN 0.236 nan 8.370 nan 0.000 0.464 58 K N 0.045 120.419 120.400 -0.044 0.000 2.147 58 K HA -0.024 4.298 4.320 0.003 0.000 0.205 58 K C 2.179 178.775 176.600 -0.007 0.000 1.049 58 K CA 0.497 56.767 56.287 -0.030 0.000 0.936 58 K CB -0.033 32.440 32.500 -0.044 0.000 0.722 58 K HN 0.172 nan 8.250 nan 0.000 0.446 59 L N 0.624 121.837 121.223 -0.016 0.000 2.240 59 L HA -0.099 4.243 4.340 0.003 0.000 0.211 59 L C 2.456 179.411 176.870 0.141 0.000 1.106 59 L CA 0.804 55.670 54.840 0.044 0.000 0.793 59 L CB -0.189 41.832 42.059 -0.064 0.000 0.927 59 L HN 0.239 nan 8.230 nan 0.000 0.446 60 E N -0.212 120.028 120.200 0.067 0.000 2.150 60 E HA -0.229 4.123 4.350 0.003 0.000 0.193 60 E C 2.272 178.899 176.600 0.044 0.000 0.985 60 E CA 1.378 57.815 56.400 0.061 0.000 0.814 60 E CB 0.034 29.749 29.700 0.025 0.000 0.752 60 E HN 0.544 nan 8.360 nan 0.000 0.466 61 C N 0.401 119.721 119.300 0.034 0.000 2.425 61 C HA -0.035 4.427 4.460 0.003 0.000 0.277 61 C C 2.278 177.282 174.990 0.023 0.000 1.280 61 C CA 0.571 59.600 59.018 0.018 0.000 1.744 61 C CB -0.960 26.786 27.740 0.010 0.000 1.989 61 C HN 0.307 nan 8.230 nan 0.000 0.491 62 R N 0.288 120.828 120.500 0.067 0.000 2.335 62 R HA 0.274 4.616 4.340 0.003 0.000 0.223 62 R C 1.393 177.677 176.300 -0.026 0.000 0.940 62 R CA 0.727 56.868 56.100 0.068 0.000 1.086 62 R CB -0.327 30.075 30.300 0.170 0.000 1.073 62 R HN 0.553 nan 8.270 nan 0.000 0.504 63 G N -0.787 107.981 108.800 -0.054 0.000 2.131 63 G HA2 -0.262 3.700 3.960 0.003 0.000 0.223 63 G HA3 -0.262 3.700 3.960 0.003 0.000 0.223 63 G C -0.193 174.505 174.900 -0.337 0.000 0.990 63 G CA -0.558 44.422 45.100 -0.199 0.000 0.671 63 G HN 0.206 nan 8.290 nan 0.000 0.521 64 F N 0.995 120.908 119.950 -0.060 0.000 2.422 64 F HA 0.765 5.293 4.527 0.003 0.000 0.333 64 F C 0.961 176.749 175.800 -0.019 0.000 1.095 64 F CA -0.604 57.362 58.000 -0.056 0.000 1.038 64 F CB 1.390 40.361 39.000 -0.049 0.000 1.156 64 F HN 0.327 nan 8.300 nan 0.000 0.483 65 R N 1.161 121.778 120.500 0.195 0.000 2.744 65 R HA 0.756 5.099 4.340 0.003 0.000 0.279 65 R C -2.028 174.383 176.300 0.184 0.000 0.977 65 R CA -0.955 55.232 56.100 0.146 0.000 0.906 65 R CB 1.324 31.683 30.300 0.099 0.000 1.197 65 R HN 0.382 nan 8.270 nan 0.000 0.463 66 V N 4.151 124.160 119.914 0.159 0.000 2.572 66 V HA 0.045 4.167 4.120 0.003 0.000 0.291 66 V C 1.194 177.398 176.094 0.184 0.000 1.039 66 V CA 0.044 62.462 62.300 0.197 0.000 1.055 66 V CB 0.991 32.941 31.823 0.210 0.000 0.969 66 V HN 0.750 nan 8.190 nan 0.000 0.482 67 L N 3.082 124.427 121.223 0.204 0.000 2.388 67 L HA 0.285 4.627 4.340 0.003 0.000 0.209 67 L C 0.932 177.881 176.870 0.130 0.000 1.061 67 L CA 0.720 55.658 54.840 0.164 0.000 0.834 67 L CB 0.678 42.855 42.059 0.196 0.000 1.029 67 L HN 0.717 nan 8.230 nan 0.000 0.473 68 S N -0.587 115.199 115.700 0.143 0.000 2.547 68 S HA 0.567 5.039 4.470 0.003 0.000 0.270 68 S C -1.303 173.333 174.600 0.059 0.000 1.150 68 S CA -0.593 57.657 58.200 0.084 0.000 0.850 68 S CB 1.920 65.149 63.200 0.048 0.000 1.118 68 S HN 0.094 nan 8.310 nan 0.000 0.461 69 M N 3.020 122.596 119.600 -0.041 0.000 2.518 69 M HA 0.687 5.169 4.480 0.003 0.000 0.300 69 M C -1.197 174.962 176.300 -0.236 0.000 1.175 69 M CA -0.060 55.089 55.300 -0.252 0.000 0.890 69 M CB 2.098 34.517 32.600 -0.301 0.000 1.710 69 M HN 0.764 nan 8.290 nan 0.000 0.453 70 T N 1.760 116.120 114.554 -0.323 0.000 2.769 70 T HA 0.784 5.136 4.350 0.003 0.000 0.306 70 T C -1.341 173.210 174.700 -0.247 0.000 1.400 70 T CA -0.284 61.686 62.100 -0.217 0.000 1.007 70 T CB 1.891 70.678 68.868 -0.134 0.000 1.392 70 T HN 0.938 nan 8.240 nan 0.000 0.500 71 G N 0.315 109.017 108.800 -0.164 0.000 2.542 71 G HA2 0.670 4.632 3.960 0.003 0.000 0.311 71 G HA3 0.670 4.632 3.960 0.003 0.000 0.311 71 G C -1.552 173.293 174.900 -0.092 0.000 1.298 71 G CA -0.505 44.511 45.100 -0.140 0.000 0.973 71 G HN 0.887 nan 8.290 nan 0.000 0.487 72 V N 2.687 122.557 119.914 -0.074 0.000 2.567 72 V HA 0.719 4.841 4.120 0.003 0.000 0.298 72 V C 0.783 176.856 176.094 -0.035 0.000 1.047 72 V CA 1.262 63.532 62.300 -0.049 0.000 0.880 72 V CB 0.821 32.617 31.823 -0.044 0.000 1.009 72 V HN 2.384 nan 8.190 nan 0.000 0.429 73 G N 6.251 115.035 108.800 -0.027 0.000 2.561 73 G HA2 -0.271 3.691 3.960 0.003 0.000 0.289 73 G HA3 -0.271 3.691 3.960 0.003 0.000 0.289 73 G C 0.390 175.279 174.900 -0.019 0.000 1.169 73 G CA 0.676 45.766 45.100 -0.018 0.000 0.980 73 G HN 0.850 nan 8.290 nan 0.000 0.550 74 Q N 1.276 121.070 119.800 -0.011 0.000 2.247 74 Q HA 0.238 4.580 4.340 0.003 0.000 0.204 74 Q C 0.657 176.653 176.000 -0.006 0.000 0.872 74 Q CA 0.776 56.575 55.803 -0.007 0.000 0.951 74 Q CB 0.568 29.308 28.738 0.002 0.000 1.099 74 Q HN 0.562 nan 8.270 nan 0.000 0.501 75 T N 0.876 115.421 114.554 -0.016 0.000 2.867 75 T HA 0.530 4.882 4.350 0.003 0.000 0.282 75 T C 0.019 174.674 174.700 -0.075 0.000 1.000 75 T CA -0.370 61.720 62.100 -0.017 0.000 1.042 75 T CB 1.340 70.207 68.868 -0.002 0.000 0.973 75 T HN 0.034 nan 8.240 nan 0.000 0.465 76 L N 3.102 124.262 121.223 -0.106 0.000 2.296 76 L HA 0.638 4.980 4.340 0.003 0.000 0.286 76 L C -0.702 175.936 176.870 -0.386 0.000 1.023 76 L CA -0.902 53.737 54.840 -0.334 0.000 0.812 76 L CB 1.573 43.370 42.059 -0.437 0.000 1.223 76 L HN 0.358 nan 8.230 nan 0.000 0.421 77 V N 1.983 121.621 119.914 -0.460 0.000 2.555 77 V HA 0.472 4.594 4.120 0.003 0.000 0.302 77 V C -0.804 175.082 176.094 -0.346 0.000 1.038 77 V CA -0.659 61.503 62.300 -0.231 0.000 0.887 77 V CB 2.186 33.950 31.823 -0.098 0.000 0.991 77 V HN 0.613 nan 8.190 nan 0.000 0.434 78 W N 2.357 123.676 121.300 0.031 0.000 2.702 78 W HA 0.506 5.167 4.660 0.002 0.000 0.331 78 W C -0.595 175.955 176.519 0.052 0.000 1.049 78 W CA -0.713 56.656 57.345 0.040 0.000 1.230 78 W CB 1.999 31.480 29.460 0.035 0.000 1.408 78 W HN 0.603 nan 8.180 nan 0.000 0.492 79 C N 5.892 125.355 119.300 0.272 0.000 2.281 79 C HA 0.727 5.189 4.460 0.003 0.000 0.323 79 C C -0.476 174.689 174.990 0.292 0.000 1.270 79 C CA -0.247 58.914 59.018 0.239 0.000 1.559 79 C CB -1.118 26.725 27.740 0.171 0.000 2.239 79 C HN 0.479 nan 8.230 nan 0.000 0.488 80 L N 6.327 127.726 121.223 0.294 0.000 2.330 80 L HA 0.653 4.995 4.340 0.003 0.000 0.271 80 L C 0.241 177.358 176.870 0.412 0.000 1.013 80 L CA -0.194 54.832 54.840 0.311 0.000 0.816 80 L CB 1.249 43.433 42.059 0.209 0.000 1.287 80 L HN 0.702 nan 8.230 nan 0.000 0.435 81 H N 2.654 121.867 119.070 0.238 0.000 2.747 81 H HA 0.550 5.107 4.556 0.003 0.000 0.371 81 H C -1.610 173.681 175.328 -0.061 0.000 1.161 81 H CA -0.815 55.231 56.048 -0.003 0.000 1.167 81 H CB 2.344 32.003 29.762 -0.171 0.000 1.732 81 H HN 0.581 nan 8.280 nan 0.000 0.544 82 K N 3.506 123.207 120.400 -1.165 0.000 2.565 82 K HA 0.147 4.469 4.320 0.003 0.000 0.249 82 K C -0.484 175.524 176.600 -0.986 0.000 0.958 82 K CA -0.667 55.004 56.287 -1.027 0.000 0.806 82 K CB 1.929 33.571 32.500 -1.430 0.000 1.194 82 K HN 0.629 nan 8.250 nan 0.000 0.434 83 E N 0.000 119.880 120.200 -0.533 0.000 2.725 83 E HA 0.000 4.352 4.350 0.003 0.000 0.291 83 E CA 0.000 56.253 56.400 -0.245 0.000 0.976 83 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440