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 1vjk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVKVKVKYFA RFRQLAGVDE EEIELPEGAR VRDLIEEIKK RHEKFKEEVF DATA SEQUENCE GEGYDEDADV NIAVNGRYVS WDEELKDGDV VGVFPPVS 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 0.000 174.594 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 V N 4.017 123.924 119.914 -0.012 0.000 2.378 2 V HA 0.541 4.661 4.120 -0.000 0.000 0.288 2 V C -0.129 175.958 176.094 -0.012 0.000 1.016 2 V CA -0.608 61.685 62.300 -0.011 0.000 0.840 2 V CB 1.525 33.341 31.823 -0.011 0.000 0.994 2 V HN 0.739 nan 8.190 nan 0.000 0.431 3 K N 4.724 125.119 120.400 -0.009 0.000 2.293 3 K HA 0.696 5.016 4.320 -0.000 0.000 0.267 3 K C -0.684 175.911 176.600 -0.009 0.000 1.010 3 K CA -0.466 55.816 56.287 -0.009 0.000 0.875 3 K CB 1.580 34.077 32.500 -0.005 0.000 1.106 3 K HN 0.614 nan 8.250 nan 0.000 0.450 4 V N 0.781 120.687 119.914 -0.013 0.000 2.769 4 V HA 0.542 4.662 4.120 -0.000 0.000 0.312 4 V C -0.777 175.306 176.094 -0.018 0.000 1.058 4 V CA -1.007 61.284 62.300 -0.015 0.000 0.952 4 V CB 1.580 33.390 31.823 -0.021 0.000 1.019 4 V HN 0.773 nan 8.190 nan 0.000 0.445 5 K N 2.763 123.152 120.400 -0.018 0.000 2.263 5 K HA 0.643 4.963 4.320 -0.000 0.000 0.272 5 K C -1.258 175.311 176.600 -0.053 0.000 1.033 5 K CA -0.543 55.730 56.287 -0.024 0.000 0.884 5 K CB 1.511 34.004 32.500 -0.012 0.000 1.107 5 K HN 0.731 nan 8.250 nan 0.000 0.460 6 V N 5.253 125.108 119.914 -0.099 0.000 2.407 6 V HA 0.265 4.385 4.120 -0.000 0.000 0.278 6 V C -0.331 175.574 176.094 -0.314 0.000 1.037 6 V CA -0.630 61.532 62.300 -0.230 0.000 0.900 6 V CB 1.187 32.807 31.823 -0.339 0.000 0.983 6 V HN 0.720 nan 8.190 nan 0.000 0.459 7 K N 4.823 125.061 120.400 -0.271 0.000 2.307 7 K HA 0.539 4.859 4.320 -0.000 0.000 0.263 7 K C -1.438 174.973 176.600 -0.315 0.000 0.973 7 K CA -0.533 55.595 56.287 -0.266 0.000 0.846 7 K CB 1.558 33.968 32.500 -0.151 0.000 1.100 7 K HN 0.529 nan 8.250 nan 0.000 0.438 8 Y N 1.827 122.069 120.300 -0.096 0.000 2.320 8 Y HA 0.391 4.940 4.550 -0.000 0.000 0.324 8 Y C -0.027 175.783 175.900 -0.150 0.000 1.190 8 Y CA -0.455 57.688 58.100 0.072 0.000 1.215 8 Y CB 0.765 39.313 38.460 0.147 0.000 1.221 8 Y HN 0.369 nan 8.280 nan 0.000 0.486 9 F N 0.374 120.605 119.950 0.469 0.000 2.577 9 F HA 0.645 5.172 4.527 -0.000 0.000 0.318 9 F C 0.718 176.685 175.800 0.278 0.000 1.065 9 F CA -0.381 57.820 58.000 0.335 0.000 0.929 9 F CB 1.495 40.700 39.000 0.341 0.000 1.237 9 F HN 0.754 nan 8.300 nan 0.000 0.468 10 A N 2.325 125.337 122.820 0.320 0.000 5.483 10 A HA -0.364 3.956 4.320 -0.000 0.000 0.309 10 A C 1.879 179.449 177.584 -0.022 0.000 1.898 10 A CA 1.817 53.930 52.037 0.127 0.000 0.716 10 A CB -1.290 17.778 19.000 0.113 0.000 1.309 10 A HN 1.033 nan 8.150 nan 0.000 0.380 11 R N -0.558 119.792 120.500 -0.250 0.000 2.237 11 R HA 0.052 4.392 4.340 -0.000 0.000 0.219 11 R C 1.539 177.613 176.300 -0.377 0.000 1.080 11 R CA 2.183 58.066 56.100 -0.361 0.000 0.995 11 R CB -0.503 29.515 30.300 -0.469 0.000 0.875 11 R HN 0.600 nan 8.270 nan 0.000 0.462 12 F N 1.604 121.591 119.950 0.063 0.000 2.502 12 F HA 0.142 4.669 4.527 0.000 0.000 0.298 12 F C 2.229 178.049 175.800 0.034 0.000 1.111 12 F CA 0.483 58.534 58.000 0.085 0.000 1.445 12 F CB -0.234 38.990 39.000 0.373 0.000 1.081 12 F HN -0.077 nan 8.300 nan 0.000 0.558 13 R N -0.124 120.467 120.500 0.151 0.000 2.096 13 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 13 R C 2.001 178.259 176.300 -0.070 0.000 1.127 13 R CA 1.249 57.371 56.100 0.036 0.000 0.968 13 R CB -0.363 29.964 30.300 0.045 0.000 0.861 13 R HN 0.217 nan 8.270 nan 0.000 0.440 14 Q N 0.368 120.118 119.800 -0.082 0.000 2.123 14 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 14 Q C 2.060 177.977 176.000 -0.140 0.000 0.966 14 Q CA 1.038 56.778 55.803 -0.105 0.000 0.845 14 Q CB -0.036 28.639 28.738 -0.104 0.000 0.907 14 Q HN 0.297 nan 8.270 nan 0.000 0.439 15 L N -0.470 120.644 121.223 -0.182 0.000 2.083 15 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 15 L C 2.102 178.850 176.870 -0.203 0.000 1.083 15 L CA 1.241 55.928 54.840 -0.254 0.000 0.752 15 L CB -0.631 41.086 42.059 -0.571 0.000 0.899 15 L HN 0.208 nan 8.230 nan 0.000 0.433 16 A N -0.637 122.007 122.820 -0.294 0.000 2.067 16 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 16 A C 1.940 179.206 177.584 -0.530 0.000 1.156 16 A CA 1.064 52.643 52.037 -0.764 0.000 0.683 16 A CB -0.423 17.674 19.000 -1.505 0.000 0.808 16 A HN 0.541 nan 8.150 nan 0.000 0.455 17 G N -1.805 106.838 108.800 -0.262 0.000 2.184 17 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.264 17 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.264 17 G C 0.366 175.216 174.900 -0.084 0.000 0.975 17 G CA 0.991 46.016 45.100 -0.125 0.000 0.642 17 G HN 1.830 nan 8.290 nan 0.000 0.536 18 V N -4.104 115.744 119.914 -0.111 0.000 3.114 18 V HA 0.803 4.922 4.120 -0.000 0.000 0.308 18 V C 0.487 176.611 176.094 0.051 0.000 1.168 18 V CA -0.206 62.090 62.300 -0.007 0.000 1.015 18 V CB 1.768 33.625 31.823 0.058 0.000 1.050 18 V HN -0.120 nan 8.190 nan 0.000 0.433 19 D N 1.021 121.466 120.400 0.076 0.000 2.249 19 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 19 D C 0.588 176.972 176.300 0.141 0.000 0.962 19 D CA 1.597 55.646 54.000 0.082 0.000 0.860 19 D CB 0.429 41.230 40.800 0.002 0.000 0.955 19 D HN 0.957 nan 8.370 nan 0.000 0.505 20 E N -0.248 120.045 120.200 0.156 0.000 2.407 20 E HA 0.442 4.792 4.350 -0.000 0.000 0.279 20 E C -1.178 175.508 176.600 0.143 0.000 1.012 20 E CA -0.983 55.478 56.400 0.102 0.000 0.800 20 E CB 2.069 31.767 29.700 -0.002 0.000 1.276 20 E HN -0.019 nan 8.360 nan 0.000 0.452 21 E N 1.173 121.436 120.200 0.106 0.000 2.375 21 E HA 0.288 4.638 4.350 -0.000 0.000 0.280 21 E C -1.371 175.261 176.600 0.054 0.000 0.972 21 E CA -0.883 55.588 56.400 0.119 0.000 0.782 21 E CB 1.885 31.722 29.700 0.227 0.000 1.229 21 E HN 0.503 nan 8.360 nan 0.000 0.439 22 E N 2.827 123.053 120.200 0.043 0.000 2.259 22 E HA 0.384 4.734 4.350 -0.000 0.000 0.281 22 E C -0.387 176.225 176.600 0.020 0.000 1.027 22 E CA -0.394 56.018 56.400 0.020 0.000 0.838 22 E CB 1.406 31.114 29.700 0.015 0.000 1.066 22 E HN 0.360 nan 8.360 nan 0.000 0.401 23 I N 2.959 123.530 120.570 0.003 0.000 2.410 23 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 23 I C -0.093 176.015 176.117 -0.016 0.000 1.009 23 I CA -0.537 60.759 61.300 -0.006 0.000 1.111 23 I CB 1.482 39.472 38.000 -0.016 0.000 1.262 23 I HN 0.377 nan 8.210 nan 0.000 0.443 24 E N 6.989 127.180 120.200 -0.016 0.000 2.259 24 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 24 E C -0.985 175.600 176.600 -0.026 0.000 1.037 24 E CA -0.328 56.061 56.400 -0.018 0.000 0.854 24 E CB 1.622 31.314 29.700 -0.014 0.000 1.051 24 E HN 0.420 nan 8.360 nan 0.000 0.409 25 L N 4.405 125.612 121.223 -0.026 0.000 2.354 25 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 25 L C -2.344 174.511 176.870 -0.027 0.000 1.008 25 L CA -2.594 52.227 54.840 -0.033 0.000 0.819 25 L CB 1.792 43.828 42.059 -0.038 0.000 1.339 25 L HN 0.319 nan 8.230 nan 0.000 0.420 26 P HA 0.019 nan 4.420 nan 0.000 0.272 26 P C -0.709 176.580 177.300 -0.019 0.000 1.223 26 P CA -0.417 62.669 63.100 -0.023 0.000 0.784 26 P CB 0.435 32.120 31.700 -0.025 0.000 0.923 27 E N 1.158 121.349 120.200 -0.015 0.000 2.708 27 E HA 0.016 4.366 4.350 -0.000 0.000 0.260 27 E C 0.966 177.559 176.600 -0.012 0.000 0.937 27 E CA 1.148 57.541 56.400 -0.012 0.000 0.953 27 E CB -0.634 29.060 29.700 -0.009 0.000 0.915 27 E HN 0.789 nan 8.360 nan 0.000 0.487 28 G N 2.364 111.159 108.800 -0.009 0.000 2.176 28 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 28 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 28 G C 0.309 175.202 174.900 -0.011 0.000 0.979 28 G CA 0.117 45.212 45.100 -0.008 0.000 0.641 28 G HN 0.938 nan 8.290 nan 0.000 0.530 29 A N 0.090 122.900 122.820 -0.017 0.000 2.531 29 A HA 0.617 4.937 4.320 -0.000 0.000 0.236 29 A C 0.863 178.436 177.584 -0.018 0.000 1.062 29 A CA 0.827 52.849 52.037 -0.025 0.000 0.760 29 A CB 0.207 19.187 19.000 -0.033 0.000 0.995 29 A HN 0.627 nan 8.150 nan 0.000 0.501 30 R N 1.432 121.918 120.500 -0.024 0.000 2.856 30 R HA 0.430 4.770 4.340 -0.000 0.000 0.258 30 R C 1.074 177.358 176.300 -0.027 0.000 1.066 30 R CA -0.959 55.136 56.100 -0.008 0.000 1.045 30 R CB 1.150 31.453 30.300 0.006 0.000 1.178 30 R HN 0.428 nan 8.270 nan 0.000 0.499 31 V N 2.009 121.927 119.914 0.007 0.000 2.317 31 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 31 V C 2.470 178.484 176.094 -0.133 0.000 1.065 31 V CA 2.486 64.781 62.300 -0.009 0.000 1.049 31 V CB -0.789 31.096 31.823 0.104 0.000 0.651 31 V HN 0.752 nan 8.190 nan 0.000 0.450 32 R N 0.475 120.886 120.500 -0.149 0.000 2.120 32 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 32 R C 1.694 177.812 176.300 -0.302 0.000 1.123 32 R CA 2.048 57.938 56.100 -0.350 0.000 0.975 32 R CB -0.760 29.389 30.300 -0.253 0.000 0.866 32 R HN 0.464 nan 8.270 nan 0.000 0.446 33 D N 1.185 121.475 120.400 -0.184 0.000 2.149 33 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 33 D C 1.970 178.162 176.300 -0.180 0.000 0.972 33 D CA 0.859 54.762 54.000 -0.161 0.000 0.835 33 D CB -0.157 40.582 40.800 -0.102 0.000 0.966 33 D HN 0.194 nan 8.370 nan 0.000 0.476 34 L N 1.157 122.277 121.223 -0.171 0.000 2.046 34 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 34 L C 2.147 178.861 176.870 -0.260 0.000 1.077 34 L CA 1.261 55.998 54.840 -0.171 0.000 0.747 34 L CB -0.511 41.473 42.059 -0.125 0.000 0.896 34 L HN -0.065 nan 8.230 nan 0.000 0.432 35 I N -0.446 119.892 120.570 -0.386 0.000 2.208 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 35 I C 2.385 178.174 176.117 -0.548 0.000 1.097 35 I CA 1.075 61.987 61.300 -0.646 0.000 1.363 35 I CB -0.447 36.983 38.000 -0.951 0.000 1.051 35 I HN 0.297 nan 8.210 nan 0.000 0.413 36 E N 0.457 120.411 120.200 -0.409 0.000 2.110 36 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 36 E C 1.951 178.423 176.600 -0.213 0.000 0.988 36 E CA 1.212 57.438 56.400 -0.290 0.000 0.804 36 E CB -0.236 29.326 29.700 -0.229 0.000 0.745 36 E HN 0.457 nan 8.360 nan 0.000 0.458 37 E N 0.865 120.948 120.200 -0.196 0.000 2.106 37 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 37 E C 2.051 178.558 176.600 -0.154 0.000 0.984 37 E CA 0.603 56.913 56.400 -0.150 0.000 0.806 37 E CB -0.265 29.361 29.700 -0.122 0.000 0.750 37 E HN 0.224 nan 8.360 nan 0.000 0.458 38 I N 0.542 121.005 120.570 -0.179 0.000 2.208 38 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 38 I C 2.225 178.278 176.117 -0.106 0.000 1.097 38 I CA 1.417 62.629 61.300 -0.148 0.000 1.363 38 I CB -0.220 37.635 38.000 -0.240 0.000 1.051 38 I HN 0.084 nan 8.210 nan 0.000 0.413 39 K N 0.568 120.900 120.400 -0.113 0.000 2.097 39 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 39 K C 2.153 178.754 176.600 0.002 0.000 1.049 39 K CA 1.191 57.490 56.287 0.020 0.000 0.933 39 K CB -0.141 32.337 32.500 -0.036 0.000 0.717 39 K HN 0.228 nan 8.250 nan 0.000 0.442 40 K N 1.253 121.610 120.400 -0.072 0.000 2.097 40 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 40 K C 2.021 178.555 176.600 -0.110 0.000 1.050 40 K CA 1.087 57.329 56.287 -0.076 0.000 0.938 40 K CB 0.154 32.600 32.500 -0.090 0.000 0.718 40 K HN 0.022 nan 8.250 nan 0.000 0.442 41 R N -0.790 119.581 120.500 -0.215 0.000 2.119 41 R HA -0.007 4.333 4.340 -0.000 0.000 0.222 41 R C 0.172 176.184 176.300 -0.481 0.000 1.088 41 R CA 0.738 56.581 56.100 -0.428 0.000 0.984 41 R CB 0.115 29.989 30.300 -0.710 0.000 0.884 41 R HN 0.259 nan 8.270 nan 0.000 0.447 42 H N 0.310 119.440 119.070 0.101 0.000 2.854 42 H HA 0.062 4.618 4.556 0.000 0.000 0.275 42 H C 0.256 175.725 175.328 0.236 0.000 1.198 42 H CA -0.295 55.868 56.048 0.191 0.000 1.489 42 H CB 0.865 30.831 29.762 0.340 0.000 1.519 42 H HN 0.326 nan 8.280 nan 0.000 0.503 43 E N 1.524 121.850 120.200 0.210 0.000 2.267 43 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 43 E C 0.722 177.416 176.600 0.157 0.000 0.998 43 E CA 0.861 57.351 56.400 0.150 0.000 0.830 43 E CB 0.107 29.857 29.700 0.082 0.000 0.751 43 E HN 0.317 nan 8.360 nan 0.000 0.491 44 K N -0.064 120.421 120.400 0.143 0.000 2.360 44 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 44 K C 1.304 177.913 176.600 0.016 0.000 1.046 44 K CA 0.971 57.276 56.287 0.031 0.000 0.945 44 K CB -0.145 32.315 32.500 -0.067 0.000 0.750 44 K HN 0.180 nan 8.250 nan 0.000 0.464 45 F N 1.433 121.475 119.950 0.153 0.000 2.661 45 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 45 F C 1.844 177.762 175.800 0.196 0.000 1.137 45 F CA 0.727 58.851 58.000 0.206 0.000 1.454 45 F CB 0.060 39.232 39.000 0.286 0.000 1.103 45 F HN -0.111 nan 8.300 nan 0.000 0.577 46 K N 0.182 120.745 120.400 0.271 0.000 2.147 46 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 46 K C 1.322 178.012 176.600 0.151 0.000 1.049 46 K CA 1.450 57.840 56.287 0.172 0.000 0.936 46 K CB -0.137 32.424 32.500 0.102 0.000 0.722 46 K HN 0.160 nan 8.250 nan 0.000 0.446 47 E N 0.616 120.894 120.200 0.131 0.000 2.489 47 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 47 E C -0.327 176.338 176.600 0.108 0.000 1.057 47 E CA 0.417 56.873 56.400 0.094 0.000 0.866 47 E CB 0.223 29.957 29.700 0.057 0.000 0.916 47 E HN 0.157 nan 8.360 nan 0.000 0.500 48 E N 0.605 120.901 120.200 0.159 0.000 2.227 48 E HA 0.202 4.552 4.350 -0.000 0.000 0.282 48 E C -0.468 176.238 176.600 0.178 0.000 1.015 48 E CA -0.573 55.904 56.400 0.128 0.000 0.823 48 E CB 2.168 31.916 29.700 0.080 0.000 1.081 48 E HN -0.155 nan 8.360 nan 0.000 0.396 49 V N 4.690 124.667 119.914 0.105 0.000 2.408 49 V HA 0.170 4.290 4.120 -0.000 0.000 0.267 49 V C 0.012 176.180 176.094 0.123 0.000 1.047 49 V CA -0.219 62.179 62.300 0.163 0.000 0.937 49 V CB -0.416 31.477 31.823 0.116 0.000 0.999 49 V HN 0.471 nan 8.190 nan 0.000 0.472 50 F N 2.983 122.990 119.950 0.094 0.000 2.396 50 F HA 0.587 5.114 4.527 0.000 0.000 0.343 50 F C 1.180 177.168 175.800 0.313 0.000 1.104 50 F CA -0.057 58.020 58.000 0.129 0.000 1.161 50 F CB 1.189 40.221 39.000 0.054 0.000 1.146 50 F HN 0.573 nan 8.300 nan 0.000 0.522 51 G N 1.903 110.897 108.800 0.324 0.000 2.504 51 G HA2 0.338 4.298 3.960 -0.000 0.000 0.288 51 G HA3 0.338 4.298 3.960 -0.000 0.000 0.288 51 G C -1.378 173.648 174.900 0.209 0.000 1.182 51 G CA -0.539 44.671 45.100 0.184 0.000 0.894 51 G HN 0.641 nan 8.290 nan 0.000 0.521 52 E N 0.300 120.331 120.200 -0.282 0.000 2.134 52 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 52 E C 0.990 177.431 176.600 -0.265 0.000 0.959 52 E CA 0.384 56.413 56.400 -0.618 0.000 0.783 52 E CB 0.502 29.429 29.700 -1.290 0.000 1.095 52 E HN 1.046 nan 8.360 nan 0.000 0.399 53 G N 3.495 112.255 108.800 -0.068 0.000 2.564 53 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.273 53 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.273 53 G C -0.714 174.107 174.900 -0.132 0.000 1.242 53 G CA 0.285 45.394 45.100 0.015 0.000 0.951 53 G HN 0.678 nan 8.290 nan 0.000 0.564 54 Y N 2.606 122.554 120.300 -0.588 0.000 2.402 54 Y HA 0.510 5.060 4.550 -0.000 0.000 0.333 54 Y C -0.035 175.692 175.900 -0.289 0.000 1.076 54 Y CA 0.279 57.965 58.100 -0.689 0.000 1.299 54 Y CB 1.079 39.008 38.460 -0.885 0.000 1.197 54 Y HN 0.648 nan 8.280 nan 0.000 0.517 55 D N 4.374 124.258 120.400 -0.861 0.000 2.452 55 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 55 D C 0.355 176.294 176.300 -0.602 0.000 1.366 55 D CA 0.359 53.996 54.000 -0.606 0.000 0.986 55 D CB 0.914 41.541 40.800 -0.289 0.000 1.420 55 D HN 0.761 nan 8.370 nan 0.000 0.583 56 E N 2.355 122.200 120.200 -0.591 0.000 2.347 56 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 56 E C 0.885 177.396 176.600 -0.147 0.000 1.008 56 E CA 0.970 57.178 56.400 -0.319 0.000 0.852 56 E CB -0.214 29.394 29.700 -0.154 0.000 0.783 56 E HN 0.483 nan 8.360 nan 0.000 0.505 57 D N -0.308 120.011 120.400 -0.135 0.000 2.333 57 D HA 0.235 4.875 4.640 -0.000 0.000 0.208 57 D C 1.024 177.298 176.300 -0.045 0.000 0.984 57 D CA 0.765 54.725 54.000 -0.066 0.000 0.873 57 D CB 0.222 40.991 40.800 -0.052 0.000 0.935 57 D HN 0.510 nan 8.370 nan 0.000 0.521 58 A N 0.923 123.703 122.820 -0.065 0.000 2.313 58 A HA 0.100 4.420 4.320 -0.000 0.000 0.261 58 A C 0.995 178.566 177.584 -0.022 0.000 1.090 58 A CA -0.249 51.769 52.037 -0.031 0.000 0.807 58 A CB 0.658 19.636 19.000 -0.037 0.000 1.055 58 A HN -0.134 nan 8.150 nan 0.000 0.492 59 D N -0.704 119.688 120.400 -0.013 0.000 2.194 59 D HA 0.059 4.699 4.640 -0.000 0.000 0.204 59 D C 0.091 176.393 176.300 0.003 0.000 0.964 59 D CA 1.382 55.405 54.000 0.038 0.000 0.846 59 D CB 0.127 40.963 40.800 0.061 0.000 0.962 59 D HN 0.201 nan 8.370 nan 0.000 0.490 60 V N 0.903 120.661 119.914 -0.260 0.000 2.709 60 V HA 0.318 4.438 4.120 -0.000 0.000 0.308 60 V C -0.414 175.459 176.094 -0.369 0.000 1.062 60 V CA -0.947 61.034 62.300 -0.532 0.000 0.901 60 V CB 2.425 33.455 31.823 -1.322 0.000 1.003 60 V HN -0.073 nan 8.190 nan 0.000 0.425 61 N N 2.152 120.587 118.700 -0.442 0.000 2.328 61 N HA 0.831 5.571 4.740 -0.000 0.000 0.299 61 N C -1.274 173.723 175.510 -0.856 0.000 1.179 61 N CA -0.721 52.086 53.050 -0.405 0.000 0.793 61 N CB 2.806 41.220 38.487 -0.122 0.000 1.366 61 N HN 0.711 nan 8.380 nan 0.000 0.493 62 I N -1.707 118.668 120.570 -0.326 0.000 2.892 62 I HA 0.908 5.078 4.170 -0.000 0.000 0.306 62 I C -1.132 175.079 176.117 0.157 0.000 1.078 62 I CA -0.895 60.281 61.300 -0.207 0.000 1.032 62 I CB 2.047 40.071 38.000 0.041 0.000 1.229 62 I HN 0.472 nan 8.210 nan 0.000 0.435 63 A N 3.485 126.462 122.820 0.262 0.000 2.486 63 A HA 0.824 5.144 4.320 -0.000 0.000 0.300 63 A C -1.402 176.254 177.584 0.120 0.000 1.048 63 A CA -0.698 51.442 52.037 0.172 0.000 0.696 63 A CB 1.757 20.798 19.000 0.069 0.000 1.278 63 A HN 0.698 nan 8.150 nan 0.000 0.405 64 V N 3.230 123.187 119.914 0.071 0.000 2.347 64 V HA 0.292 4.412 4.120 -0.000 0.000 0.280 64 V C -0.036 176.075 176.094 0.027 0.000 1.021 64 V CA -0.728 61.604 62.300 0.054 0.000 0.847 64 V CB 0.882 32.737 31.823 0.055 0.000 0.990 64 V HN 0.950 nan 8.190 nan 0.000 0.444 65 N N 4.302 123.017 118.700 0.025 0.000 2.716 65 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 65 N C 1.170 176.672 175.510 -0.014 0.000 1.033 65 N CA 1.400 54.455 53.050 0.010 0.000 0.727 65 N CB -1.014 37.479 38.487 0.009 0.000 0.950 65 N HN 1.507 nan 8.380 nan 0.000 0.541 66 G N -1.258 107.523 108.800 -0.032 0.000 2.159 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.256 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.256 66 G C 0.037 174.852 174.900 -0.141 0.000 0.977 66 G CA 0.566 45.610 45.100 -0.092 0.000 0.652 66 G HN 0.608 nan 8.290 nan 0.000 0.531 67 R N -0.866 119.572 120.500 -0.103 0.000 2.599 67 R HA 0.561 4.901 4.340 -0.000 0.000 0.295 67 R C -0.707 175.553 176.300 -0.068 0.000 0.963 67 R CA -0.948 55.097 56.100 -0.092 0.000 0.883 67 R CB 1.145 31.443 30.300 -0.004 0.000 1.171 67 R HN 0.134 nan 8.270 nan 0.000 0.450 68 Y N 1.586 121.949 120.300 0.105 0.000 2.425 68 Y HA 0.245 4.795 4.550 -0.000 0.000 0.331 68 Y C 0.861 176.813 175.900 0.086 0.000 1.157 68 Y CA -0.187 57.987 58.100 0.124 0.000 1.372 68 Y CB 0.797 39.339 38.460 0.136 0.000 1.253 68 Y HN 0.300 nan 8.280 nan 0.000 0.536 69 V N -0.844 119.222 119.914 0.252 0.000 3.182 69 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 69 V C -0.169 176.004 176.094 0.132 0.000 1.240 69 V CA -1.122 61.272 62.300 0.157 0.000 1.063 69 V CB 1.472 33.371 31.823 0.127 0.000 1.076 69 V HN 0.725 nan 8.190 nan 0.000 0.446 70 S N 0.145 115.900 115.700 0.092 0.000 2.614 70 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 70 S C 0.364 175.079 174.600 0.191 0.000 1.303 70 S CA -0.167 58.069 58.200 0.059 0.000 1.000 70 S CB 0.607 63.828 63.200 0.036 0.000 0.935 70 S HN 0.858 nan 8.310 nan 0.000 0.551 71 W N 0.450 121.762 121.300 0.020 0.000 2.525 71 W HA 0.101 4.761 4.660 -0.001 0.000 0.259 71 W C 0.988 177.503 176.519 -0.006 0.000 1.253 71 W CA 0.146 57.492 57.345 0.001 0.000 1.262 71 W CB -0.889 28.565 29.460 -0.009 0.000 1.122 71 W HN 0.713 nan 8.180 nan 0.000 0.607 72 D N -0.071 120.455 120.400 0.210 0.000 2.340 72 D HA -0.030 4.610 4.640 -0.000 0.000 0.217 72 D C 0.111 176.461 176.300 0.083 0.000 1.081 72 D CA 0.209 54.281 54.000 0.119 0.000 0.842 72 D CB 0.140 40.995 40.800 0.093 0.000 0.934 72 D HN 0.110 nan 8.370 nan 0.000 0.511 73 E N 1.844 122.102 120.200 0.095 0.000 2.415 73 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 73 E C -0.420 176.210 176.600 0.050 0.000 0.995 73 E CA 0.188 56.630 56.400 0.069 0.000 0.915 73 E CB 0.467 30.216 29.700 0.082 0.000 0.951 73 E HN 0.013 nan 8.360 nan 0.000 0.449 74 E N 3.663 123.884 120.200 0.035 0.000 2.290 74 E HA 0.162 4.512 4.350 -0.000 0.000 0.277 74 E C -0.405 176.206 176.600 0.019 0.000 1.035 74 E CA -0.254 56.159 56.400 0.022 0.000 0.873 74 E CB 0.722 30.432 29.700 0.016 0.000 1.029 74 E HN 0.476 nan 8.360 nan 0.000 0.419 75 L N 3.454 124.683 121.223 0.010 0.000 2.395 75 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 75 L C 0.361 177.233 176.870 0.004 0.000 1.133 75 L CA -0.027 54.816 54.840 0.007 0.000 0.812 75 L CB 0.492 42.549 42.059 -0.003 0.000 1.125 75 L HN 0.367 nan 8.230 nan 0.000 0.452 76 K N 0.804 121.207 120.400 0.005 0.000 2.267 76 K HA 0.268 4.588 4.320 -0.000 0.000 0.246 76 K C -1.046 175.555 176.600 0.001 0.000 0.954 76 K CA -1.060 55.229 56.287 0.003 0.000 0.824 76 K CB 1.495 33.999 32.500 0.006 0.000 1.167 76 K HN 0.380 nan 8.250 nan 0.000 0.431 77 D N 0.482 120.882 120.400 -0.000 0.000 2.487 77 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 77 D C 0.979 177.279 176.300 0.000 0.000 1.154 77 D CA 1.990 55.989 54.000 -0.001 0.000 0.876 77 D CB 0.470 41.269 40.800 -0.001 0.000 1.161 77 D HN 0.712 nan 8.370 nan 0.000 0.478 78 G N 3.284 112.084 108.800 -0.000 0.000 2.175 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 78 G C 0.196 175.098 174.900 0.003 0.000 0.982 78 G CA 0.058 45.159 45.100 0.001 0.000 0.641 78 G HN 0.604 nan 8.290 nan 0.000 0.527 79 D N 0.174 120.576 120.400 0.003 0.000 2.423 79 D HA 0.402 5.042 4.640 -0.000 0.000 0.238 79 D C 0.570 176.874 176.300 0.006 0.000 1.142 79 D CA 0.348 54.352 54.000 0.007 0.000 0.884 79 D CB 1.567 42.371 40.800 0.008 0.000 1.199 79 D HN 0.185 nan 8.370 nan 0.000 0.438 80 V N 2.630 122.552 119.914 0.014 0.000 2.384 80 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 80 V C 0.090 176.205 176.094 0.035 0.000 1.020 80 V CA -0.726 61.586 62.300 0.019 0.000 0.850 80 V CB 1.782 33.622 31.823 0.027 0.000 0.987 80 V HN 0.211 nan 8.190 nan 0.000 0.436 81 V N 4.241 124.170 119.914 0.026 0.000 2.378 81 V HA 0.658 4.778 4.120 -0.000 0.000 0.288 81 V C 0.753 176.902 176.094 0.091 0.000 1.016 81 V CA -0.420 61.909 62.300 0.048 0.000 0.840 81 V CB 1.616 33.441 31.823 0.004 0.000 0.994 81 V HN 0.922 nan 8.190 nan 0.000 0.431 82 G N 3.274 112.218 108.800 0.241 0.000 2.395 82 G HA2 0.550 4.510 3.960 -0.000 0.000 0.283 82 G HA3 0.550 4.510 3.960 -0.000 0.000 0.283 82 G C -0.864 174.263 174.900 0.378 0.000 1.178 82 G CA -0.341 45.056 45.100 0.494 0.000 0.837 82 G HN 0.563 nan 8.290 nan 0.000 0.518 83 V N 2.855 123.020 119.914 0.419 0.000 2.380 83 V HA 0.615 4.734 4.120 -0.000 0.000 0.286 83 V C -0.800 175.543 176.094 0.415 0.000 1.015 83 V CA -0.493 61.878 62.300 0.119 0.000 0.834 83 V CB 0.043 31.896 31.823 0.050 0.000 1.009 83 V HN 0.712 nan 8.190 nan 0.000 0.428 84 F N 4.202 124.301 119.950 0.250 0.000 2.645 84 F HA 0.884 5.411 4.527 0.000 0.000 0.310 84 F C -2.999 173.017 175.800 0.360 0.000 1.102 84 F CA -3.118 55.112 58.000 0.383 0.000 0.952 84 F CB 1.405 40.434 39.000 0.048 0.000 1.326 84 F HN 0.205 nan 8.300 nan 0.000 0.456 85 P HA 0.224 nan 4.420 nan 0.000 0.271 85 P C -2.711 174.833 177.300 0.407 0.000 1.218 85 P CA -1.112 62.271 63.100 0.471 0.000 0.780 85 P CB 0.157 32.041 31.700 0.307 0.000 0.901 86 P HA -0.039 nan 4.420 nan 0.000 0.264 86 P C -0.168 177.310 177.300 0.296 0.000 1.183 86 P CA 0.294 63.544 63.100 0.249 0.000 0.763 86 P CB 0.131 31.838 31.700 0.011 0.000 0.807 87 V N 2.499 122.658 119.914 0.409 0.000 2.585 87 V HA 0.429 4.549 4.120 -0.000 0.000 0.296 87 V C 0.994 177.245 176.094 0.262 0.000 1.035 87 V CA 1.887 64.353 62.300 0.277 0.000 1.084 87 V CB -0.559 31.401 31.823 0.227 0.000 0.953 87 V HN 0.960 nan 8.190 nan 0.000 0.483 88 S N 0.000 115.791 115.700 0.151 0.000 2.498 88 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 88 S CA 0.000 nan 58.200 nan 0.000 1.107 88 S CB 0.000 nan 63.200 nan 0.000 0.593 88 S HN 0.000 nan 8.310 nan 0.000 0.517