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 1md2_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLXA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.004 0.000 1.109 1 T CA 0.000 62.104 62.100 0.006 0.000 1.349 1 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2 P HA 0.269 nan 4.420 nan 0.000 0.266 2 P C 0.460 177.761 177.300 0.003 0.000 1.195 2 P CA -0.135 62.969 63.100 0.006 0.000 0.768 2 P CB 0.516 32.225 31.700 0.016 0.000 0.838 3 Q N 1.223 121.022 119.800 -0.002 0.000 2.398 3 Q HA 0.034 4.373 4.340 -0.001 0.000 0.204 3 Q C 0.181 176.178 176.000 -0.005 0.000 0.932 3 Q CA 0.844 56.645 55.803 -0.004 0.000 0.916 3 Q CB -0.035 28.699 28.738 -0.006 0.000 1.024 3 Q HN 0.731 nan 8.270 nan 0.000 0.504 4 N N -2.359 116.337 118.700 -0.007 0.000 3.227 4 N HA 0.080 4.820 4.740 -0.001 0.000 0.241 4 N C -0.032 175.469 175.510 -0.015 0.000 1.480 4 N CA -0.592 52.451 53.050 -0.011 0.000 0.886 4 N CB 0.027 38.506 38.487 -0.014 0.000 1.406 4 N HN -0.117 nan 8.380 nan 0.000 0.514 5 I N -0.433 120.123 120.570 -0.023 0.000 2.394 5 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 5 I C 1.003 177.098 176.117 -0.037 0.000 1.136 5 I CA 1.520 62.799 61.300 -0.035 0.000 1.425 5 I CB -0.102 37.870 38.000 -0.047 0.000 1.079 5 I HN 0.722 nan 8.210 nan 0.000 0.425 6 T N 0.585 115.120 114.554 -0.032 0.000 2.737 6 T HA -0.158 4.192 4.350 -0.001 0.000 0.265 6 T C 1.413 176.099 174.700 -0.023 0.000 1.038 6 T CA 1.670 63.750 62.100 -0.032 0.000 1.144 6 T CB -0.282 68.568 68.868 -0.031 0.000 0.866 6 T HN 0.390 nan 8.240 nan 0.000 0.434 7 D N 0.850 121.240 120.400 -0.016 0.000 2.144 7 D HA 0.056 4.696 4.640 -0.001 0.000 0.200 7 D C 1.193 177.494 176.300 0.001 0.000 0.978 7 D CA 0.247 54.239 54.000 -0.012 0.000 0.833 7 D CB -0.512 40.281 40.800 -0.012 0.000 0.961 7 D HN 0.316 nan 8.370 nan 0.000 0.470 11 E N -0.811 119.334 120.200 -0.092 0.000 2.435 11 E HA 0.077 4.426 4.350 -0.001 0.000 0.195 11 E C -0.626 175.622 176.600 -0.586 0.000 1.029 11 E CA 0.620 56.825 56.400 -0.325 0.000 0.865 11 E CB 0.106 29.568 29.700 -0.397 0.000 0.833 11 E HN 0.714 nan 8.360 nan 0.000 0.510 12 Y N -0.550 119.666 120.300 -0.140 0.000 2.509 12 Y HA 0.299 4.851 4.550 0.003 0.000 0.341 12 Y C 0.141 175.947 175.900 -0.155 0.000 1.038 12 Y CA -0.963 57.068 58.100 -0.114 0.000 1.089 12 Y CB 1.060 39.531 38.460 0.019 0.000 1.241 12 Y HN -0.102 nan 8.280 nan 0.000 0.468 13 H N 0.244 119.469 119.070 0.258 0.000 2.547 13 H HA 0.231 4.786 4.556 -0.002 0.000 0.362 13 H C -0.104 175.375 175.328 0.251 0.000 1.181 13 H CA -0.007 56.153 56.048 0.187 0.000 1.376 13 H CB 0.363 30.207 29.762 0.137 0.000 1.488 13 H HN 0.712 nan 8.280 nan 0.000 0.583 14 N N -0.776 118.112 118.700 0.314 0.000 2.741 14 N HA -0.192 4.547 4.740 -0.001 0.000 0.250 14 N C -0.922 174.701 175.510 0.190 0.000 1.115 14 N CA 0.752 53.952 53.050 0.249 0.000 0.724 14 N CB -0.820 37.855 38.487 0.313 0.000 1.090 14 N HN 0.713 nan 8.380 nan 0.000 0.558 15 T N -2.207 112.394 114.554 0.078 0.000 2.942 15 T HA 0.663 5.012 4.350 -0.001 0.000 0.289 15 T C -0.504 174.159 174.700 -0.061 0.000 1.044 15 T CA -0.806 61.245 62.100 -0.082 0.000 1.023 15 T CB 2.719 71.457 68.868 -0.215 0.000 1.123 15 T HN 0.284 nan 8.240 nan 0.000 0.512 16 Q N 0.670 120.415 119.800 -0.091 0.000 2.482 16 Q HA 0.569 4.908 4.340 -0.001 0.000 0.286 16 Q C -1.662 174.286 176.000 -0.087 0.000 1.007 16 Q CA -1.221 54.531 55.803 -0.085 0.000 0.801 16 Q CB 1.559 30.238 28.738 -0.098 0.000 1.455 16 Q HN 0.571 nan 8.270 nan 0.000 0.398 17 I N 2.269 122.774 120.570 -0.109 0.000 2.365 17 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 17 I C -0.160 175.861 176.117 -0.160 0.000 1.004 17 I CA -0.333 60.911 61.300 -0.094 0.000 1.311 17 I CB 0.909 38.861 38.000 -0.080 0.000 1.401 17 I HN 0.648 nan 8.210 nan 0.000 0.491 18 H N 4.410 123.441 119.070 -0.064 0.000 2.476 18 H HA 0.311 4.867 4.556 -0.001 0.000 0.328 18 H C -0.470 174.784 175.328 -0.124 0.000 1.073 18 H CA -0.396 55.618 56.048 -0.057 0.000 1.229 18 H CB 1.712 31.450 29.762 -0.039 0.000 1.432 18 H HN 0.409 nan 8.280 nan 0.000 0.477 19 T N 5.257 119.804 114.554 -0.012 0.000 2.753 19 T HA 0.200 4.550 4.350 -0.001 0.000 0.297 19 T C 1.437 176.085 174.700 -0.086 0.000 0.981 19 T CA -0.400 61.666 62.100 -0.057 0.000 0.956 19 T CB 0.731 69.572 68.868 -0.044 0.000 0.936 19 T HN 0.401 nan 8.240 nan 0.000 0.463 20 L N 2.293 123.415 121.223 -0.168 0.000 2.349 20 L HA 0.262 4.601 4.340 -0.001 0.000 0.200 20 L C 0.858 177.653 176.870 -0.125 0.000 1.064 20 L CA -0.131 54.560 54.840 -0.247 0.000 0.821 20 L CB -0.082 41.602 42.059 -0.624 0.000 1.027 20 L HN 0.545 nan 8.230 nan 0.000 0.476 21 N N 1.856 120.506 118.700 -0.082 0.000 2.705 21 N HA -0.211 4.528 4.740 -0.001 0.000 0.255 21 N C -0.769 174.753 175.510 0.019 0.000 1.008 21 N CA 1.118 54.156 53.050 -0.020 0.000 0.742 21 N CB -1.011 37.467 38.487 -0.015 0.000 0.906 21 N HN 0.408 nan 8.380 nan 0.000 0.541 22 D N -0.542 119.895 120.400 0.061 0.000 2.623 22 D HA 0.230 4.869 4.640 -0.001 0.000 0.241 22 D C -0.635 175.834 176.300 0.282 0.000 1.241 22 D CA -0.675 53.419 54.000 0.156 0.000 0.788 22 D CB 1.103 42.020 40.800 0.194 0.000 1.413 22 D HN 0.193 nan 8.370 nan 0.000 0.429 23 K N 1.062 121.609 120.400 0.244 0.000 2.230 23 K HA 0.381 4.701 4.320 -0.001 0.000 0.253 23 K C 0.121 176.895 176.600 0.291 0.000 1.008 23 K CA -0.436 55.985 56.287 0.224 0.000 0.910 23 K CB 0.670 33.236 32.500 0.110 0.000 0.994 23 K HN 0.374 nan 8.250 nan 0.000 0.495 24 I N 2.053 122.701 120.570 0.131 0.000 2.529 24 I HA -0.011 4.158 4.170 -0.001 0.000 0.284 24 I C 0.768 176.960 176.117 0.126 0.000 1.082 24 I CA -0.261 60.958 61.300 -0.136 0.000 1.406 24 I CB 0.444 38.435 38.000 -0.016 0.000 1.405 24 I HN 0.694 nan 8.210 nan 0.000 0.548 25 F N 5.124 125.028 119.950 -0.078 0.000 2.317 25 F HA 0.065 4.591 4.527 -0.001 0.000 0.293 25 F C 1.100 176.973 175.800 0.121 0.000 1.085 25 F CA 0.299 58.340 58.000 0.068 0.000 1.390 25 F CB 0.367 39.385 39.000 0.031 0.000 1.077 25 F HN 0.499 nan 8.300 nan 0.000 0.517 26 S N -1.203 114.457 115.700 -0.067 0.000 2.556 26 S HA 0.442 4.912 4.470 -0.001 0.000 0.271 26 S C -1.663 172.726 174.600 -0.352 0.000 1.135 26 S CA -0.581 57.438 58.200 -0.301 0.000 0.858 26 S CB 1.723 64.821 63.200 -0.169 0.000 1.114 26 S HN 0.223 nan 8.310 nan 0.000 0.468 27 Y N 1.081 120.955 120.300 -0.709 0.000 2.346 27 Y HA 0.631 5.180 4.550 -0.002 0.000 0.332 27 Y C -1.041 174.653 175.900 -0.344 0.000 0.985 27 Y CA -0.119 57.660 58.100 -0.535 0.000 1.112 27 Y CB 2.093 40.110 38.460 -0.738 0.000 1.170 27 Y HN 0.891 nan 8.280 nan 0.000 0.447 28 T N 6.472 120.535 114.554 -0.817 0.000 2.861 28 T HA 0.443 4.792 4.350 -0.001 0.000 0.287 28 T C -1.351 172.944 174.700 -0.675 0.000 1.003 28 T CA -0.854 60.920 62.100 -0.543 0.000 0.977 28 T CB 1.437 70.122 68.868 -0.304 0.000 0.996 28 T HN 0.707 nan 8.240 nan 0.000 0.448 29 E N 0.832 120.804 120.200 -0.380 0.000 2.331 29 E HA 0.669 5.018 4.350 -0.001 0.000 0.275 29 E C -1.372 175.166 176.600 -0.103 0.000 0.895 29 E CA -0.869 55.391 56.400 -0.232 0.000 0.753 29 E CB 2.032 31.662 29.700 -0.116 0.000 1.216 29 E HN 0.434 nan 8.360 nan 0.000 0.434 30 S N 2.445 118.099 115.700 -0.076 0.000 2.526 30 S HA 0.406 4.875 4.470 -0.001 0.000 0.293 30 S C -0.035 174.552 174.600 -0.023 0.000 1.092 30 S CA -0.810 57.363 58.200 -0.045 0.000 0.980 30 S CB 0.985 64.156 63.200 -0.048 0.000 1.048 30 S HN 0.626 nan 8.310 nan 0.000 0.483 31 L N 2.751 123.965 121.223 -0.014 0.000 2.808 31 L HA 0.723 5.062 4.340 -0.001 0.000 0.246 31 L C 0.731 177.596 176.870 -0.007 0.000 1.153 31 L CA -0.275 54.561 54.840 -0.007 0.000 0.956 31 L CB -0.479 41.579 42.059 -0.001 0.000 1.270 31 L HN 0.569 nan 8.230 nan 0.000 0.528 32 A N 0.891 123.704 122.820 -0.011 0.000 2.462 32 A HA 0.548 4.867 4.320 -0.001 0.000 0.243 32 A C 0.996 178.576 177.584 -0.007 0.000 1.076 32 A CA 0.228 52.260 52.037 -0.010 0.000 0.773 32 A CB -0.349 18.644 19.000 -0.013 0.000 1.010 32 A HN 0.447 nan 8.150 nan 0.000 0.493 33 G N 1.069 109.866 108.800 -0.005 0.000 2.272 33 G HA2 0.388 4.347 3.960 -0.001 0.000 0.247 33 G HA3 0.388 4.347 3.960 -0.001 0.000 0.247 33 G C 0.541 175.440 174.900 -0.003 0.000 1.272 33 G CA 0.198 45.296 45.100 -0.003 0.000 0.921 33 G HN 0.943 nan 8.290 nan 0.000 0.495 34 K N 0.600 121.000 120.400 -0.000 0.000 3.553 34 K HA -0.144 4.176 4.320 -0.001 0.000 0.303 34 K C 0.700 177.301 176.600 0.001 0.000 1.327 34 K CA 1.136 57.424 56.287 0.001 0.000 0.983 34 K CB -0.921 31.579 32.500 -0.000 0.000 1.275 34 K HN 0.604 nan 8.250 nan 0.000 0.453 35 R N 1.016 121.514 120.500 -0.003 0.000 2.734 35 R HA 0.138 4.477 4.340 -0.001 0.000 0.395 35 R C -0.745 175.550 176.300 -0.009 0.000 1.096 35 R CA -0.232 55.864 56.100 -0.006 0.000 1.071 35 R CB 0.476 30.769 30.300 -0.012 0.000 1.348 35 R HN 0.147 nan 8.270 nan 0.000 0.600 36 E N 2.442 122.640 120.200 -0.003 0.000 1.861 36 E HA 0.201 4.551 4.350 -0.001 0.000 0.263 36 E C 0.580 177.178 176.600 -0.003 0.000 1.137 36 E CA 0.095 56.493 56.400 -0.004 0.000 0.944 36 E CB 0.395 30.096 29.700 0.000 0.000 1.092 36 E HN 0.293 nan 8.360 nan 0.000 0.420 37 M N -0.528 119.063 119.600 -0.015 0.000 2.755 37 M HA 0.877 5.356 4.480 -0.001 0.000 0.273 37 M C -1.542 174.724 176.300 -0.056 0.000 1.278 37 M CA -1.239 54.050 55.300 -0.018 0.000 0.819 37 M CB 1.903 34.497 32.600 -0.010 0.000 1.694 37 M HN 0.170 nan 8.290 nan 0.000 0.460 38 A N 1.327 124.109 122.820 -0.064 0.000 2.413 38 A HA 0.932 5.251 4.320 -0.001 0.000 0.307 38 A C -1.363 176.138 177.584 -0.138 0.000 1.087 38 A CA -0.811 51.122 52.037 -0.174 0.000 0.750 38 A CB 1.537 20.440 19.000 -0.161 0.000 1.296 38 A HN 0.836 nan 8.150 nan 0.000 0.423 39 I N 2.016 122.442 120.570 -0.239 0.000 2.533 39 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 39 I C -0.660 175.349 176.117 -0.180 0.000 1.056 39 I CA -0.538 60.678 61.300 -0.141 0.000 1.057 39 I CB 1.996 39.921 38.000 -0.125 0.000 1.240 39 I HN 0.723 nan 8.210 nan 0.000 0.423 40 I N 2.107 122.652 120.570 -0.041 0.000 2.740 40 I HA 0.838 5.008 4.170 -0.001 0.000 0.303 40 I C -0.317 175.799 176.117 -0.001 0.000 1.044 40 I CA -0.392 60.881 61.300 -0.046 0.000 1.064 40 I CB 2.368 40.369 38.000 0.002 0.000 1.249 40 I HN 0.588 nan 8.210 nan 0.000 0.433 41 T N 0.530 115.040 114.554 -0.074 0.000 2.916 41 T HA 0.692 5.041 4.350 -0.001 0.000 0.292 41 T C -0.849 173.747 174.700 -0.173 0.000 1.055 41 T CA -0.537 61.566 62.100 0.004 0.000 1.009 41 T CB 1.658 70.579 68.868 0.088 0.000 1.118 41 T HN 0.444 nan 8.240 nan 0.000 0.497 42 F N 0.631 120.708 119.950 0.210 0.000 2.497 42 F HA 0.623 5.149 4.527 -0.001 0.000 0.331 42 F C 1.680 177.506 175.800 0.043 0.000 1.060 42 F CA -1.303 56.813 58.000 0.194 0.000 0.989 42 F CB 1.703 40.806 39.000 0.173 0.000 1.245 42 F HN 0.634 nan 8.300 nan 0.000 0.486 43 K N 1.418 121.901 120.400 0.140 0.000 2.152 43 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 43 K C 1.388 177.875 176.600 -0.189 0.000 1.048 43 K CA 1.985 58.115 56.287 -0.262 0.000 0.933 43 K CB -0.369 32.064 32.500 -0.112 0.000 0.721 43 K HN 0.654 nan 8.250 nan 0.000 0.447 44 N N -1.029 117.664 118.700 -0.012 0.000 2.573 44 N HA 0.005 4.744 4.740 -0.001 0.000 0.187 44 N C 1.142 176.635 175.510 -0.029 0.000 1.107 44 N CA 1.148 54.189 53.050 -0.016 0.000 0.918 44 N CB 0.015 38.521 38.487 0.030 0.000 0.966 44 N HN 0.326 nan 8.380 nan 0.000 0.448 45 G N -1.493 107.291 108.800 -0.028 0.000 2.232 45 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.226 45 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.226 45 G C 0.253 175.137 174.900 -0.028 0.000 0.996 45 G CA 0.026 45.102 45.100 -0.040 0.000 0.626 45 G HN 0.800 nan 8.290 nan 0.000 0.509 46 A N 0.646 123.477 122.820 0.017 0.000 2.546 46 A HA 0.561 4.880 4.320 -0.001 0.000 0.243 46 A C 0.600 178.072 177.584 -0.187 0.000 1.063 46 A CA 1.703 53.672 52.037 -0.115 0.000 0.757 46 A CB 0.162 19.162 19.000 0.001 0.000 0.991 46 A HN 0.890 nan 8.150 nan 0.000 0.503 47 T N 2.435 116.640 114.554 -0.582 0.000 2.841 47 T HA 0.678 5.027 4.350 -0.001 0.000 0.283 47 T C -0.921 173.263 174.700 -0.861 0.000 1.000 47 T CA 0.033 61.852 62.100 -0.468 0.000 0.977 47 T CB 0.631 69.339 68.868 -0.267 0.000 0.979 47 T HN 0.389 nan 8.240 nan 0.000 0.446 48 F N 1.486 121.446 119.950 0.016 0.000 2.599 48 F HA 0.558 5.084 4.527 -0.001 0.000 0.311 48 F C 0.067 175.888 175.800 0.036 0.000 1.076 48 F CA -1.121 56.903 58.000 0.040 0.000 0.937 48 F CB 2.068 41.118 39.000 0.083 0.000 1.282 48 F HN 0.487 nan 8.300 nan 0.000 0.460 49 Q N 0.218 120.163 119.800 0.241 0.000 2.387 49 Q HA 0.816 5.155 4.340 -0.001 0.000 0.273 49 Q C -1.886 174.218 176.000 0.173 0.000 1.089 49 Q CA -1.159 54.731 55.803 0.145 0.000 0.824 49 Q CB 2.533 31.332 28.738 0.101 0.000 1.367 49 Q HN 0.433 nan 8.270 nan 0.000 0.443 50 V N 2.329 122.312 119.914 0.115 0.000 2.348 50 V HA 0.158 4.277 4.120 -0.001 0.000 0.270 50 V C 0.011 176.163 176.094 0.097 0.000 1.037 50 V CA -0.463 61.906 62.300 0.116 0.000 0.872 50 V CB 0.622 32.495 31.823 0.084 0.000 1.002 50 V HN 0.764 nan 8.190 nan 0.000 0.464 51 E N 2.665 122.946 120.200 0.135 0.000 2.436 51 E HA 0.123 4.472 4.350 -0.001 0.000 0.262 51 E C -0.213 176.443 176.600 0.094 0.000 1.063 51 E CA -0.350 56.126 56.400 0.126 0.000 0.944 51 E CB 0.957 30.769 29.700 0.187 0.000 0.950 51 E HN 0.468 nan 8.360 nan 0.000 0.444 52 V N 4.315 124.277 119.914 0.080 0.000 2.694 52 V HA -0.034 4.086 4.120 -0.001 0.000 0.306 52 V C -1.972 174.191 176.094 0.115 0.000 1.054 52 V CA -0.912 61.426 62.300 0.063 0.000 1.161 52 V CB -0.092 31.757 31.823 0.044 0.000 0.916 52 V HN 0.614 nan 8.190 nan 0.000 0.490 53 P HA 0.339 nan 4.420 nan 0.000 0.264 53 P C 0.221 177.641 177.300 0.200 0.000 1.193 53 P CA 0.570 63.731 63.100 0.102 0.000 0.763 53 P CB 0.657 32.350 31.700 -0.011 0.000 0.810 54 G N 0.472 109.491 108.800 0.366 0.000 2.782 54 G HA2 0.358 4.318 3.960 -0.001 0.000 0.304 54 G HA3 0.358 4.318 3.960 -0.001 0.000 0.304 54 G C 0.644 175.564 174.900 0.034 0.000 1.315 54 G CA -0.173 44.990 45.100 0.106 0.000 0.791 54 G HN 0.323 nan 8.290 nan 0.000 0.519 55 S N -0.439 115.240 115.700 -0.036 0.000 2.507 55 S HA -0.131 4.339 4.470 -0.001 0.000 0.235 55 S C 1.801 176.332 174.600 -0.115 0.000 0.988 55 S CA 1.658 59.828 58.200 -0.050 0.000 0.944 55 S CB -0.092 63.086 63.200 -0.037 0.000 0.762 55 S HN 0.687 nan 8.310 nan 0.000 0.526 56 Q N 0.974 120.626 119.800 -0.246 0.000 2.435 56 Q HA 0.023 4.362 4.340 -0.001 0.000 0.207 56 Q C -0.427 175.353 176.000 -0.367 0.000 0.956 56 Q CA 0.678 56.276 55.803 -0.341 0.000 0.917 56 Q CB -0.730 27.714 28.738 -0.490 0.000 0.997 56 Q HN 0.773 nan 8.270 nan 0.000 0.497 57 H N 1.436 120.457 119.070 -0.082 0.000 2.489 57 H HA 0.426 4.981 4.556 -0.002 0.000 0.322 57 H C 0.317 175.632 175.328 -0.021 0.000 1.091 57 H CA -0.831 55.183 56.048 -0.057 0.000 1.291 57 H CB 1.267 31.002 29.762 -0.045 0.000 1.436 57 H HN 0.252 nan 8.280 nan 0.000 0.480 58 I N -0.949 119.700 120.570 0.131 0.000 2.886 58 I HA 0.166 4.336 4.170 -0.001 0.000 0.299 58 I C 0.932 177.097 176.117 0.081 0.000 1.044 58 I CA -0.483 60.869 61.300 0.086 0.000 1.310 58 I CB 0.947 38.994 38.000 0.078 0.000 1.441 58 I HN 0.534 nan 8.210 nan 0.000 0.578 59 D N 1.398 121.831 120.400 0.056 0.000 2.149 59 D HA -0.211 4.428 4.640 -0.001 0.000 0.198 59 D C 2.126 178.447 176.300 0.035 0.000 0.990 59 D CA 2.136 56.160 54.000 0.041 0.000 0.839 59 D CB 0.136 40.956 40.800 0.032 0.000 0.948 59 D HN 0.776 nan 8.370 nan 0.000 0.460 60 S N -0.782 114.944 115.700 0.043 0.000 2.447 60 S HA -0.169 4.300 4.470 -0.001 0.000 0.233 60 S C 1.797 176.419 174.600 0.037 0.000 1.006 60 S CA 0.607 58.831 58.200 0.039 0.000 0.957 60 S CB -0.362 62.867 63.200 0.049 0.000 0.773 60 S HN 0.368 nan 8.310 nan 0.000 0.507 61 Q N 0.524 120.350 119.800 0.044 0.000 2.311 61 Q HA 0.074 4.413 4.340 -0.001 0.000 0.203 61 Q C 1.725 177.700 176.000 -0.042 0.000 0.954 61 Q CA 0.525 56.341 55.803 0.021 0.000 0.885 61 Q CB -0.019 28.753 28.738 0.056 0.000 0.963 61 Q HN 0.382 nan 8.270 nan 0.000 0.471 62 K N 1.337 121.716 120.400 -0.035 0.000 2.032 62 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 62 K C 1.761 178.337 176.600 -0.040 0.000 1.048 62 K CA 1.287 57.539 56.287 -0.058 0.000 0.927 62 K CB -0.201 32.282 32.500 -0.027 0.000 0.712 62 K HN 0.161 nan 8.250 nan 0.000 0.441 63 K N 0.392 120.783 120.400 -0.015 0.000 2.097 63 K HA -0.045 4.274 4.320 -0.001 0.000 0.206 63 K C 2.123 178.719 176.600 -0.006 0.000 1.049 63 K CA 1.173 57.457 56.287 -0.006 0.000 0.933 63 K CB -0.097 32.405 32.500 0.003 0.000 0.717 63 K HN 0.144 nan 8.250 nan 0.000 0.442 64 A N 1.070 123.886 122.820 -0.005 0.000 1.968 64 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 64 A C 2.013 179.595 177.584 -0.003 0.000 1.169 64 A CA 0.939 52.978 52.037 0.004 0.000 0.638 64 A CB -0.400 18.611 19.000 0.018 0.000 0.812 64 A HN 0.154 nan 8.150 nan 0.000 0.446 65 I N -0.100 120.448 120.570 -0.036 0.000 2.226 65 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 65 I C 2.385 178.495 176.117 -0.012 0.000 1.100 65 I CA 1.253 62.526 61.300 -0.045 0.000 1.374 65 I CB -0.275 37.642 38.000 -0.139 0.000 1.057 65 I HN 0.287 nan 8.210 nan 0.000 0.413 66 E N 0.529 120.721 120.200 -0.014 0.000 2.077 66 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 66 E C 2.140 178.749 176.600 0.015 0.000 0.989 66 E CA 1.069 57.471 56.400 0.004 0.000 0.800 66 E CB -0.464 29.236 29.700 0.000 0.000 0.746 66 E HN 0.462 nan 8.360 nan 0.000 0.452 67 R N 0.312 120.819 120.500 0.011 0.000 2.081 67 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 67 R C 2.351 178.665 176.300 0.024 0.000 1.131 67 R CA 1.667 57.776 56.100 0.015 0.000 0.960 67 R CB -0.219 30.088 30.300 0.012 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.436 68 M N 1.309 120.926 119.600 0.029 0.000 2.108 68 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 68 M C 1.661 178.003 176.300 0.069 0.000 1.066 68 M CA 1.885 57.211 55.300 0.044 0.000 1.107 68 M CB -0.032 32.597 32.600 0.048 0.000 1.356 68 M HN 0.031 nan 8.290 nan 0.000 0.406 69 K N -0.181 120.265 120.400 0.076 0.000 2.097 69 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 69 K C 1.621 178.280 176.600 0.099 0.000 1.049 69 K CA 1.493 57.856 56.287 0.127 0.000 0.933 69 K CB -0.393 32.177 32.500 0.118 0.000 0.717 69 K HN 0.395 nan 8.250 nan 0.000 0.442 70 D N 0.258 120.686 120.400 0.047 0.000 2.104 70 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 70 D C 1.885 178.178 176.300 -0.011 0.000 0.994 70 D CA 1.419 55.424 54.000 0.009 0.000 0.830 70 D CB -0.513 40.290 40.800 0.005 0.000 0.959 70 D HN 0.127 nan 8.370 nan 0.000 0.452 71 T N 1.212 115.773 114.554 0.012 0.000 2.684 71 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 71 T C 2.221 176.928 174.700 0.011 0.000 1.036 71 T CA 0.684 62.791 62.100 0.011 0.000 1.148 71 T CB -0.337 68.545 68.868 0.023 0.000 0.863 71 T HN 0.123 nan 8.240 nan 0.000 0.436 72 L N 0.426 121.679 121.223 0.049 0.000 2.093 72 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 72 L C 2.849 179.673 176.870 -0.077 0.000 1.085 72 L CA 1.216 56.106 54.840 0.083 0.000 0.755 72 L CB -0.518 41.678 42.059 0.229 0.000 0.904 72 L HN 0.170 nan 8.230 nan 0.000 0.435 73 R N 0.488 120.811 120.500 -0.295 0.000 2.075 73 R HA -0.194 4.145 4.340 -0.001 0.000 0.232 73 R C 2.308 178.459 176.300 -0.250 0.000 1.126 73 R CA 1.584 57.295 56.100 -0.649 0.000 0.963 73 R CB -0.211 29.734 30.300 -0.591 0.000 0.858 73 R HN 0.195 nan 8.270 nan 0.000 0.435 74 I N 1.006 121.495 120.570 -0.135 0.000 2.353 74 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 74 I C 2.101 178.184 176.117 -0.057 0.000 1.119 74 I CA 1.366 62.618 61.300 -0.080 0.000 1.417 74 I CB -0.242 37.725 38.000 -0.056 0.000 1.078 74 I HN 0.277 nan 8.210 nan 0.000 0.421 75 A N -0.228 122.575 122.820 -0.028 0.000 1.883 75 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 75 A C 2.392 179.970 177.584 -0.011 0.000 1.186 75 A CA 2.122 54.158 52.037 -0.001 0.000 0.624 75 A CB -1.416 17.610 19.000 0.043 0.000 0.822 75 A HN 0.600 nan 8.150 nan 0.000 0.444 76 Y N 0.593 120.833 120.300 -0.100 0.000 2.097 76 Y HA -0.199 4.350 4.550 -0.001 0.000 0.282 76 Y C 1.951 177.792 175.900 -0.098 0.000 1.152 76 Y CA 2.042 60.082 58.100 -0.101 0.000 1.136 76 Y CB -0.427 37.948 38.460 -0.142 0.000 0.975 76 Y HN 0.211 nan 8.280 nan 0.000 0.498 77 L N -0.379 120.700 121.223 -0.240 0.000 2.131 77 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 77 L C 2.265 178.992 176.870 -0.238 0.000 1.092 77 L CA 1.847 56.521 54.840 -0.278 0.000 0.759 77 L CB -0.844 41.148 42.059 -0.112 0.000 0.903 77 L HN 0.415 nan 8.230 nan 0.000 0.435 78 T N -4.536 109.917 114.554 -0.168 0.000 3.107 78 T HA 0.074 4.423 4.350 -0.001 0.000 0.249 78 T C 0.645 175.276 174.700 -0.114 0.000 1.096 78 T CA -0.171 61.858 62.100 -0.118 0.000 1.012 78 T CB -0.057 68.768 68.868 -0.071 0.000 0.977 78 T HN 0.378 nan 8.240 nan 0.000 0.527 79 E N 0.311 120.414 120.200 -0.162 0.000 2.586 79 E HA -0.182 4.167 4.350 -0.001 0.000 0.259 79 E C 0.265 176.842 176.600 -0.038 0.000 1.107 79 E CA 0.063 56.393 56.400 -0.118 0.000 0.754 79 E CB -2.085 27.550 29.700 -0.108 0.000 1.335 79 E HN 0.852 nan 8.360 nan 0.000 0.411 80 A N 1.494 124.300 122.820 -0.024 0.000 2.477 80 A HA 0.172 4.491 4.320 -0.001 0.000 0.246 80 A C 0.489 178.104 177.584 0.050 0.000 1.078 80 A CA 0.163 52.206 52.037 0.010 0.000 0.770 80 A CB 0.482 19.487 19.000 0.008 0.000 1.011 80 A HN 0.230 nan 8.150 nan 0.000 0.494 81 K N 2.707 123.136 120.400 0.050 0.000 2.379 81 K HA 0.348 4.667 4.320 -0.001 0.000 0.284 81 K C -0.771 175.877 176.600 0.079 0.000 1.044 81 K CA -0.304 56.029 56.287 0.076 0.000 0.974 81 K CB 0.371 32.900 32.500 0.049 0.000 0.962 81 K HN 0.427 nan 8.250 nan 0.000 0.474 82 V N 5.151 125.144 119.914 0.132 0.000 2.455 82 V HA 0.007 4.126 4.120 -0.001 0.000 0.273 82 V C 1.352 177.454 176.094 0.014 0.000 1.045 82 V CA -0.050 62.311 62.300 0.102 0.000 0.976 82 V CB 1.101 33.059 31.823 0.224 0.000 0.993 82 V HN 0.972 nan 8.190 nan 0.000 0.475 83 E N 4.605 124.799 120.200 -0.009 0.000 2.022 83 E HA 0.065 4.414 4.350 -0.001 0.000 0.190 83 E C 0.366 176.923 176.600 -0.071 0.000 0.973 83 E CA 0.737 57.117 56.400 -0.034 0.000 0.816 83 E CB 0.420 30.106 29.700 -0.023 0.000 0.781 83 E HN 0.651 nan 8.360 nan 0.000 0.456 84 K N -0.062 120.295 120.400 -0.073 0.000 2.443 84 K HA 0.520 4.839 4.320 -0.001 0.000 0.251 84 K C -1.160 175.368 176.600 -0.120 0.000 0.972 84 K CA -0.628 55.601 56.287 -0.097 0.000 0.833 84 K CB 2.256 34.714 32.500 -0.070 0.000 1.317 84 K HN 0.029 nan 8.250 nan 0.000 0.441 85 L N 1.087 122.216 121.223 -0.157 0.000 2.365 85 L HA 0.471 4.810 4.340 -0.001 0.000 0.273 85 L C -0.793 176.001 176.870 -0.126 0.000 1.000 85 L CA -1.051 53.673 54.840 -0.193 0.000 0.819 85 L CB 1.943 43.750 42.059 -0.420 0.000 1.284 85 L HN 0.677 nan 8.230 nan 0.000 0.418 86 C N 4.955 124.166 119.300 -0.149 0.000 2.307 86 C HA 0.788 5.247 4.460 -0.001 0.000 0.340 86 C C 0.105 174.956 174.990 -0.233 0.000 1.275 86 C CA -0.386 58.524 59.018 -0.179 0.000 1.811 86 C CB 0.145 27.743 27.740 -0.237 0.000 2.372 86 C HN 0.621 nan 8.230 nan 0.000 0.531 87 V N 4.440 124.258 119.914 -0.161 0.000 2.962 87 V HA 0.696 4.815 4.120 -0.001 0.000 0.313 87 V C -0.935 175.059 176.094 -0.167 0.000 1.099 87 V CA -0.880 61.367 62.300 -0.088 0.000 0.971 87 V CB 1.738 33.710 31.823 0.248 0.000 1.028 87 V HN 0.929 nan 8.190 nan 0.000 0.430 88 W N 3.400 124.722 121.300 0.037 0.000 2.322 88 W HA 0.358 5.016 4.660 -0.003 0.000 0.307 88 W C 0.447 176.905 176.519 -0.100 0.000 1.220 88 W CA -0.133 57.205 57.345 -0.012 0.000 1.210 88 W CB 1.553 31.019 29.460 0.010 0.000 1.223 88 W HN 1.010 nan 8.180 nan 0.000 0.511 89 N N 1.301 119.979 118.700 -0.036 0.000 2.268 89 N HA -0.142 4.597 4.740 -0.001 0.000 0.204 89 N C 0.411 175.877 175.510 -0.073 0.000 1.124 89 N CA 0.040 52.843 53.050 -0.411 0.000 0.838 89 N CB -0.507 37.706 38.487 -0.458 0.000 0.994 89 N HN 0.282 nan 8.380 nan 0.000 0.489 90 N N 0.080 118.820 118.700 0.067 0.000 2.268 90 N HA 0.019 4.759 4.740 -0.001 0.000 0.204 90 N C -0.455 175.106 175.510 0.085 0.000 1.124 90 N CA 0.113 53.209 53.050 0.075 0.000 0.838 90 N CB 0.344 38.871 38.487 0.067 0.000 0.994 90 N HN -0.012 nan 8.380 nan 0.000 0.489 91 K N 0.019 120.499 120.400 0.135 0.000 2.385 91 K HA 0.477 4.796 4.320 -0.001 0.000 0.248 91 K C -0.867 175.861 176.600 0.213 0.000 0.955 91 K CA -0.404 55.969 56.287 0.142 0.000 0.816 91 K CB 1.972 34.558 32.500 0.143 0.000 1.250 91 K HN -0.098 nan 8.250 nan 0.000 0.434 92 T N 2.844 117.481 114.554 0.138 0.000 2.881 92 T HA 0.407 4.756 4.350 -0.001 0.000 0.291 92 T C -2.416 172.314 174.700 0.051 0.000 0.990 92 T CA -1.287 60.875 62.100 0.105 0.000 0.976 92 T CB 1.658 70.562 68.868 0.059 0.000 0.970 92 T HN 0.258 nan 8.240 nan 0.000 0.438 93 P HA 0.135 nan 4.420 nan 0.000 0.269 93 P C -0.041 177.351 177.300 0.154 0.000 1.217 93 P CA -0.325 62.767 63.100 -0.014 0.000 0.783 93 P CB 0.243 31.906 31.700 -0.062 0.000 0.898 94 H N -0.309 118.794 119.070 0.055 0.000 3.064 94 H HA 0.217 4.773 4.556 -0.000 0.000 0.329 94 H C 0.287 175.796 175.328 0.301 0.000 1.020 94 H CA -0.607 55.568 56.048 0.211 0.000 1.402 94 H CB 0.404 30.350 29.762 0.306 0.000 1.379 94 H HN 0.441 nan 8.280 nan 0.000 0.594 95 A N 4.759 127.850 122.820 0.452 0.000 2.274 95 A HA 0.314 4.634 4.320 -0.001 0.000 0.309 95 A C 0.186 178.028 177.584 0.431 0.000 1.226 95 A CA -0.671 51.622 52.037 0.426 0.000 0.853 95 A CB 0.165 19.429 19.000 0.439 0.000 1.146 95 A HN 0.656 nan 8.150 nan 0.000 0.518 96 I N 2.444 123.201 120.570 0.311 0.000 2.533 96 I HA 0.155 4.325 4.170 -0.001 0.000 0.284 96 I C 1.304 177.489 176.117 0.114 0.000 1.109 96 I CA 0.221 61.605 61.300 0.141 0.000 1.412 96 I CB 1.422 39.482 38.000 0.101 0.000 1.396 96 I HN 0.794 nan 8.210 nan 0.000 0.543 97 A N 5.363 128.037 122.820 -0.243 0.000 2.013 97 A HA 0.720 5.040 4.320 -0.001 0.000 0.204 97 A C 0.777 178.203 177.584 -0.264 0.000 1.262 97 A CA 0.701 52.427 52.037 -0.519 0.000 0.800 97 A CB 0.310 18.482 19.000 -1.379 0.000 0.909 97 A HN 0.757 nan 8.150 nan 0.000 0.472 98 A N -1.067 121.624 122.820 -0.216 0.000 2.612 98 A HA 0.687 5.006 4.320 -0.001 0.000 0.293 98 A C -1.374 176.150 177.584 -0.101 0.000 1.075 98 A CA -0.247 51.712 52.037 -0.129 0.000 0.680 98 A CB 0.665 19.581 19.000 -0.138 0.000 1.279 98 A HN 0.698 nan 8.150 nan 0.000 0.411 99 I N 0.858 121.392 120.570 -0.059 0.000 2.647 99 I HA 0.699 4.868 4.170 -0.001 0.000 0.295 99 I C -0.373 175.725 176.117 -0.032 0.000 1.078 99 I CA -0.341 60.932 61.300 -0.045 0.000 1.048 99 I CB 2.291 40.285 38.000 -0.010 0.000 1.239 99 I HN 0.895 nan 8.210 nan 0.000 0.421 100 S N 7.069 122.750 115.700 -0.032 0.000 2.513 100 S HA 0.725 5.194 4.470 -0.001 0.000 0.299 100 S C -0.851 173.745 174.600 -0.008 0.000 1.087 100 S CA -0.893 57.295 58.200 -0.020 0.000 1.012 100 S CB 1.846 65.029 63.200 -0.028 0.000 1.044 100 S HN 0.611 nan 8.310 nan 0.000 0.485 101 M N 2.434 122.035 119.600 0.001 0.000 2.311 101 M HA 0.767 5.247 4.480 -0.001 0.000 0.325 101 M C -0.558 175.745 176.300 0.005 0.000 1.061 101 M CA -0.479 54.828 55.300 0.011 0.000 0.957 101 M CB 2.161 34.771 32.600 0.018 0.000 1.646 101 M HN 1.018 nan 8.290 nan 0.000 0.434 102 A N 3.062 125.886 122.820 0.007 0.000 2.594 102 A HA 0.535 4.854 4.320 -0.001 0.000 0.296 102 A C -1.642 175.946 177.584 0.007 0.000 1.061 102 A CA -0.836 51.203 52.037 0.003 0.000 0.689 102 A CB 1.496 20.494 19.000 -0.002 0.000 1.280 102 A HN 0.915 nan 8.150 nan 0.000 0.406 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667